 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.25  21:21:00
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=  24 cores,    4 groups


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


 INCAR:
   SYSTEM = GaN 553 CGM
   NCORE = 24
   ISMEAR = 0
   SIGMA = 0.05
   SYMPREC = 0.001
   ISYM = 0
   LREAL = AUTO
   ALGO = Fast
   EDIFF = 0.0002
   ENCUT = 400
   IBRION = 2
   ISIF = 0
   ISPIN = 2
   LASPH = True
   LMAXMIX = 4
   LORBIT = 11
   LWAVE = False
   MAGMOM = 300*0.6
   NELM = 100
   NSW = 99
   PREC = Accurate
   NWRITE = 0
   NBLOCK = 10

 POTCAR:    PAW_PBE Ga 08Apr2002                  
 POTCAR:    PAW_PBE N 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 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
 
  There are predictor-coordinates on the file.
  we can't use them due to change of POTIM!
 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 Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ga150 N150
  positions in direct lattice
  velocities in cartesian coordinates
 
  There are predictor-coordinates on the file.
  we can't use them due to change of POTIM!
 


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


 ion  position               nearest neighbor table
   1  0.069  0.135  0.335- 226 1.96 286 1.97 152 1.97 229 1.97  16 3.05  73 3.16 137 3.17  19 3.18
                            76 3.19  80 3.19   4 3.20  77 3.22  79 3.24  61 3.28 136 3.32
   2  0.065  0.127  0.659- 227 1.94 287 1.96 230 1.99 153 2.02  77 3.03 137 3.15 138 3.18  74 3.20
                            17 3.21  80 3.23  14 3.23   5 3.25  62 3.25  78 3.28  81 3.31  20 3.31
   3  0.072  0.133  0.993- 228 1.95 231 1.95 288 1.99 151 2.06  78 3.05  21 3.12  18 3.15  81 3.19
                            15 3.19   6 3.23 136 3.24  79 3.27  75 3.28 138 3.29  63 3.32  76 3.35
   4  0.064  0.330  0.335- 289 1.91 229 1.94 155 1.98 232 2.02  19 3.09  61 3.14  80 3.16  83 3.20
                             1 3.20 139 3.20  64 3.21  82 3.23 140 3.23  79 3.27  22 3.28   7 3.30
   5  0.070  0.331  0.666- 156 1.94 230 1.94 290 1.96 233 1.99  81 3.06  80 3.17  23 3.19  62 3.21
                            20 3.21   8 3.22  83 3.23 140 3.23   2 3.25  65 3.27  84 3.27 141 3.31
   6  0.065  0.329  0.005- 291 1.95 154 1.98 231 1.99 234 2.00  79 3.12  82 3.17   9 3.19 141 3.20
                            63 3.20  21 3.21  66 3.23   3 3.23 139 3.23  24 3.24  81 3.26  84 3.32
   7  0.062  0.535  0.341- 158 1.90 235 1.94 232 2.00 292 2.03  86 3.07  10 3.09 143 3.14  83 3.17
                            22 3.18  64 3.21  67 3.24 142 3.25   4 3.30  25 3.31  85 3.33  82 3.34
   8  0.075  0.533  0.668- 236 1.96 159 1.97 233 2.00 293 2.01  26 3.04  87 3.08  84 3.16  83 3.20
                             5 3.22  23 3.23 144 3.26  86 3.27  65 3.28  11 3.28 143 3.31  68 3.32
   9  0.073  0.531  1.000- 234 1.96 237 1.98 157 2.00 294 2.06  27 3.14  84 3.14  85 3.15  82 3.16
                             6 3.19 144 3.20  24 3.22  12 3.28  66 3.31  69 3.31 142 3.32  87 3.34
  10  0.067  0.729  0.329- 235 1.92 238 1.98 295 2.00 161 2.03 145 3.09   7 3.09  13 3.13  25 3.16
                            70 3.16  88 3.17  86 3.20  85 3.21 146 3.25  89 3.31  28 3.35  67 3.35
  11  0.070  0.735  0.666- 162 1.95 236 1.99 239 1.99 296 2.00  87 3.06  14 3.13  29 3.16 146 3.18
                            86 3.22 147 3.22  89 3.23  26 3.28   8 3.28  68 3.29  71 3.31
  12  0.062  0.729  0.999- 160 1.93 297 1.94 240 1.97 237 2.00  90 3.08  69 3.13  72 3.15  85 3.21
                           145 3.22  15 3.23  88 3.24 147 3.27   9 3.28  87 3.28  27 3.29  30 3.35
  13  0.070  0.925  0.334- 238 1.90 298 1.98 164 2.00 226 2.04  89 3.10  10 3.13  88 3.17  70 3.17
                           148 3.18  28 3.19 149 3.21  76 3.23  73 3.32  16 3.35
  14  0.069  0.929  0.676- 239 1.95 227 1.97 165 1.99 299 2.03 150 3.08  11 3.13  29 3.19  78 3.21
                            90 3.22   2 3.23  74 3.29  89 3.31  17 3.34 149 3.34  77 3.36
  15  0.062  0.930  0.005- 163 1.98 300 1.99 240 2.03 228 2.03  90 3.10  72 3.16  75 3.18 148 3.19
                             3 3.19  88 3.21  12 3.23  76 3.26  18 3.27 150 3.28  78 3.35
  16  0.264  0.145  0.342- 167 1.91 226 1.95 244 2.00 241 2.08   1 3.05  95 3.08  77 3.09  19 3.16
                            34 3.16  76 3.22  31 3.26  92 3.29  94 3.30  13 3.35
  17  0.271  0.141  0.667- 245 1.96 242 1.97 168 1.97 227 1.98  20 3.10  35 3.14  92 3.17  77 3.17
                             2 3.21  78 3.22  96 3.23  93 3.23  95 3.23  32 3.27  14 3.34  29 3.36
  18  0.267  0.131  0.007- 166 1.93 228 1.95 246 1.95 243 1.99  91 3.13   3 3.15  94 3.16  76 3.17
                            21 3.21  33 3.22  36 3.23  96 3.24  78 3.25  30 3.26  15 3.27  93 3.33
  19  0.259  0.339  0.328- 244 1.92 229 1.93 170 1.98 247 2.04   4 3.09  79 3.13  34 3.14  16 3.16
                            97 3.17  80 3.18   1 3.18  22 3.21  94 3.24  95 3.28  98 3.33
  20  0.271  0.333  0.670- 245 1.86 248 1.94 171 1.96 230 2.05  35 3.05  17 3.10  23 3.10  95 3.12
                            38 3.15  99 3.16  98 3.19   5 3.21  81 3.22  96 3.26  80 3.29   2 3.31
  21  0.264  0.329  0.996- 249 1.91 231 1.93 246 1.95 169 2.02  99 3.07  96 3.12  24 3.12   3 3.12
                            94 3.19  18 3.21   6 3.21  79 3.22  36 3.24  97 3.26  81 3.27  39 3.29
  22  0.262  0.539  0.327- 247 1.90 232 1.96 250 2.02 173 2.08  82 3.11  25 3.18   7 3.18  37 3.21
                            19 3.21 101 3.21 100 3.22  83 3.24  97 3.27   4 3.28  40 3.29
  23  0.272  0.526  0.676- 248 1.91 233 1.95 174 1.97 251 2.03  38 3.07  20 3.10  98 3.10  84 3.12
                            99 3.15  26 3.18   5 3.19 102 3.22   8 3.23  41 3.24
  24  0.270  0.526  1.000- 172 1.94 234 1.95 249 1.96 252 1.96  97 3.08  39 3.10  21 3.12 102 3.16
                            99 3.17  84 3.21   9 3.22   6 3.24 100 3.28  82 3.28  27 3.30  42 3.30
  25  0.268  0.740  0.333- 253 1.94 250 1.96 176 1.97 235 1.98  28 3.13  10 3.16  22 3.18 104 3.19
                           101 3.19  43 3.19 103 3.20  86 3.21  40 3.24  85 3.28   7 3.31 100 3.31
  26  0.265  0.720  0.669- 236 1.93 177 1.96 251 1.96 254 2.06   8 3.04  87 3.12  23 3.18 102 3.20
                           101 3.20  41 3.21 105 3.21  11 3.28  86 3.28  44 3.32 104 3.33  29 3.36
  27  0.266  0.728  0.999- 252 1.97 237 1.97 255 1.99 175 2.00 102 3.09 100 3.12   9 3.14  85 3.16
                           105 3.23  30 3.23 103 3.26  42 3.26  45 3.27  12 3.29  24 3.30
  28  0.274  0.937  0.332- 253 1.91 241 1.99 179 2.02 238 2.02  43 3.07  25 3.13  91 3.16  13 3.19
                            31 3.20 103 3.23  88 3.24  89 3.25 104 3.26  92 3.27  10 3.35
  29  0.267  0.930  0.664- 239 1.95 242 1.97 254 1.98 180 2.03  92 3.14  11 3.16 104 3.17 105 3.18
                            14 3.19  89 3.19  44 3.21  93 3.21  32 3.28  26 3.36  17 3.36
  30  0.274  0.932  0.009- 178 1.97 243 1.98 255 2.00 240 2.00 103 3.03  45 3.14  88 3.15  91 3.18
                            33 3.18  90 3.19  27 3.23  18 3.26 105 3.30  93 3.33  12 3.35
  31  0.465  0.143  0.334- 182 1.96 241 1.97 259 2.00 256 2.00 110 3.16  91 3.16  49 3.18  28 3.20
                           107 3.20 106 3.25  16 3.26  43 3.27  92 3.27 109 3.30  46 3.30  34 3.31
  32  0.471  0.134  0.660- 257 1.97 242 1.97 260 2.00 183 2.00  92 3.10 111 3.15 107 3.19  50 3.23
                           108 3.25  44 3.25  17 3.27 110 3.27  47 3.27  29 3.28  93 3.32  35 3.36
  33  0.467  0.133  0.988- 258 1.93 261 1.94 243 1.96 181 2.04  93 3.10 111 3.10 108 3.17  30 3.18
                            36 3.20  48 3.22  18 3.22  45 3.26  51 3.29 109 3.34 106 3.35
  34  0.457  0.344  0.330- 244 1.94 185 1.97 259 2.02 262 2.03  94 3.12  19 3.14  16 3.16 110 3.21
                           113 3.22  95 3.22 112 3.24  52 3.24  37 3.27  31 3.31 109 3.33  49 3.36
  35  0.463  0.339  0.669- 186 1.89 245 1.98 263 1.99 260 2.07  20 3.05  38 3.08  17 3.14  53 3.14
                           114 3.15  96 3.21 110 3.21  95 3.25 111 3.28  50 3.30 113 3.32  32 3.36
  36  0.467  0.332  0.994- 264 1.92 246 1.92 261 2.01 184 2.02 114 2.95  96 3.02 109 3.12  54 3.19
                            33 3.20  51 3.21  18 3.23  21 3.24  39 3.25  94 3.27 111 3.32 112 3.33
  37  0.467  0.551  0.335- 188 1.94 262 1.96 265 2.00 247 2.03  40 3.02 116 3.04  52 3.13  55 3.14
                           113 3.16  22 3.21 115 3.23  34 3.27  97 3.29  98 3.33
  38  0.465  0.531  0.672- 189 1.91 263 1.93 248 1.96 266 2.02  23 3.07  35 3.08  53 3.12  56 3.15
                            20 3.15  99 3.17  41 3.17 113 3.20 117 3.21  98 3.24 114 3.25 116 3.36
  39  0.467  0.534  0.997- 267 1.89 249 1.91 264 1.94 187 1.98 114 3.10  24 3.10  99 3.11 112 3.14
                            57 3.17 117 3.18  42 3.19  97 3.20  36 3.25  54 3.25  21 3.29 115 3.29
  40  0.470  0.740  0.331- 265 1.86 250 1.99 191 2.00 268 2.00  37 3.02  58 3.16  55 3.17 119 3.18
                           116 3.18 118 3.20 101 3.21 100 3.22  43 3.24  25 3.24 115 3.24  22 3.29
  41  0.470  0.730  0.663- 269 1.93 266 1.93 251 1.97 192 2.04 116 3.08  38 3.17  59 3.17 117 3.20
                            56 3.21  26 3.21  44 3.24  23 3.24 101 3.25 119 3.26 120 3.34
  42  0.472  0.734  0.998- 270 1.90 267 1.96 190 1.98 252 1.99 117 3.12  60 3.13 115 3.14 100 3.15
                           102 3.16 120 3.16  39 3.19  45 3.20 118 3.22  57 3.23  27 3.26  24 3.30
  43  0.466  0.939  0.335- 253 1.93 268 1.95 194 1.98 256 1.98  28 3.07 107 3.11  46 3.17 104 3.17
                           106 3.19  25 3.19 119 3.21  58 3.22 103 3.22  40 3.24  31 3.27 118 3.35
  44  0.467  0.930  0.661- 254 1.91 269 1.97 257 2.02 195 2.04 104 3.10 119 3.15  29 3.21  59 3.22
                           120 3.23  41 3.24  32 3.25 108 3.27  47 3.28 105 3.31  26 3.32 107 3.32
  45  0.469  0.932  0.998- 255 1.95 270 1.96 193 1.97 258 2.04 120 3.05  30 3.14  60 3.17 118 3.18
                           103 3.18  42 3.20  48 3.24  33 3.26  27 3.27 105 3.29 108 3.29 106 3.30
  46  0.665  0.133  0.326- 256 1.94 274 1.96 271 1.97 197 2.05 124 3.07 121 3.08 106 3.11  58 3.15
                           107 3.15  43 3.17  61 3.21  64 3.23  31 3.30 125 3.31 122 3.31  49 3.34
  47  0.673  0.132  0.656- 272 1.94 275 1.96 198 2.00 257 2.03 122 3.04 125 3.11  62 3.12 107 3.17
                            65 3.19  59 3.24 108 3.27  32 3.27  44 3.28 123 3.28 126 3.29  50 3.36
  48  0.667  0.135  0.008- 196 1.97 276 1.97 273 1.99 258 2.01 106 3.15  66 3.16 121 3.16 124 3.18
                           126 3.21  33 3.22  63 3.23  45 3.24  51 3.26  60 3.29 108 3.33 123 3.35
  49  0.663  0.340  0.335- 200 1.93 277 1.98 274 2.01 259 2.02  67 3.03 127 3.17  31 3.18 124 3.20
                           110 3.21 128 3.22 125 3.23  64 3.31 109 3.32  46 3.34  52 3.35  34 3.36
  50  0.668  0.338  0.668- 278 1.94 275 1.97 201 1.97 260 2.00 111 3.08  68 3.14 129 3.18 128 3.19
                            53 3.20 125 3.23  32 3.23  65 3.27  35 3.30 126 3.31  47 3.36
  51  0.669  0.339  0.995- 279 1.91 276 1.97 261 1.98 199 1.98  54 3.08 129 3.12  69 3.18  36 3.21
                           111 3.22  66 3.23 126 3.23 109 3.25  48 3.26 127 3.26  33 3.29 124 3.34
  52  0.658  0.545  0.333- 280 1.93 262 1.93 203 1.93 277 2.04 131 3.07  55 3.09  37 3.13 113 3.16
                           112 3.18 130 3.20  70 3.23  34 3.24  49 3.35
  53  0.659  0.532  0.673- 263 1.93 204 1.95 281 1.95 278 1.99  56 3.01  71 3.12  38 3.12  35 3.14
                           132 3.19 129 3.19  50 3.20 128 3.24 114 3.26 131 3.31 113 3.34
  54  0.667  0.528  0.997- 279 1.91 282 1.93 264 1.97 202 2.01 132 3.07  51 3.08 129 3.15 112 3.17
                           114 3.18  57 3.19  36 3.19 130 3.20  69 3.21 127 3.25  39 3.25  72 3.26
  55  0.667  0.741  0.332- 265 1.94 280 1.97 283 1.98 206 2.01  52 3.09 134 3.12  37 3.14  40 3.17
                            58 3.17 115 3.19 133 3.21 131 3.24 116 3.25  73 3.25 130 3.35
  56  0.665  0.722  0.665- 281 1.90 266 1.96 284 1.98 207 2.03  53 3.01  71 3.11 131 3.14  38 3.15
                           135 3.18  41 3.21 134 3.24 117 3.24 116 3.27  74 3.29  59 3.31 132 3.32
  57  0.668  0.727  0.992- 285 1.92 267 1.94 282 1.95 205 2.01 132 3.01 117 3.11 135 3.16  39 3.17
                           130 3.18  72 3.18  54 3.19  42 3.23 115 3.23  75 3.24 133 3.29  60 3.30
  58  0.665  0.937  0.333- 268 1.94 271 1.95 283 1.98 209 2.00  46 3.15 119 3.15 121 3.15  40 3.16
                           122 3.17  55 3.17 118 3.19  43 3.22  61 3.23 134 3.30  73 3.31 133 3.35
  59  0.666  0.928  0.668- 269 1.95 284 1.99 210 2.00 272 2.00  41 3.17 135 3.18  74 3.19  44 3.22
                           123 3.22 134 3.23  47 3.24 119 3.25 122 3.29 120 3.29  62 3.29  56 3.31
  60  0.665  0.930  0.001- 270 1.93 208 1.94 273 1.95 285 2.01 118 3.11  42 3.13 133 3.14  45 3.17
                            75 3.22  63 3.23 120 3.24 123 3.25  48 3.29  57 3.30 121 3.30
  61  0.867  0.137  0.336- 271 1.92 212 1.92 289 1.98 286 2.02 139 3.11 140 3.14   4 3.14 122 3.17
                            64 3.17 137 3.17 121 3.20  46 3.21  73 3.22  58 3.23   1 3.28
  62  0.868  0.135  0.670- 290 1.93 272 1.96 213 1.99 287 2.03 138 3.07  47 3.12 123 3.17 140 3.18
                            65 3.19   5 3.21   2 3.25 141 3.27  74 3.28 122 3.28  59 3.29 137 3.32
  63  0.865  0.131  0.000- 211 1.96 291 1.97 273 1.98 288 2.05 136 3.17  66 3.20   6 3.20 123 3.21
                            75 3.21 139 3.22 141 3.23  48 3.23 121 3.23  60 3.23   3 3.32 138 3.36
  64  0.866  0.334  0.331- 289 1.91 292 1.93 215 2.02 274 2.02 142 3.12 124 3.12  67 3.15 139 3.16
                            61 3.17   7 3.21   4 3.21  46 3.23 143 3.24 125 3.27 140 3.30  49 3.31
  65  0.868  0.333  0.663- 290 1.96 293 1.97 275 2.01 216 2.02 143 3.12 140 3.13  68 3.16  47 3.19
                            62 3.19 125 3.21  50 3.27 141 3.27   5 3.27   8 3.28 126 3.31 144 3.31
  66  0.865  0.330  0.008- 214 1.93 291 1.98 294 1.99 276 1.99  48 3.16 142 3.17 139 3.17 124 3.19
                            63 3.20 141 3.21  51 3.23   6 3.23  69 3.26   9 3.31 126 3.31 144 3.33
  67  0.856  0.524  0.339- 292 1.96 277 1.96 218 1.97 295 2.00  49 3.03 128 3.14  64 3.15 127 3.17
                           143 3.17  70 3.22   7 3.24 146 3.25 142 3.26 145 3.29  10 3.35
  68  0.867  0.529  0.660- 293 1.95 278 1.95 296 1.96 219 2.05 143 3.07 128 3.13  50 3.14  65 3.16
                           146 3.18  71 3.18 147 3.24 129 3.27  11 3.29   8 3.32 144 3.32
  69  0.869  0.534  0.005- 217 1.94 297 1.97 279 1.98 294 2.00  12 3.13 145 3.16 127 3.16  72 3.18
                            51 3.18 142 3.19  54 3.21 144 3.26  66 3.26 129 3.27 147 3.31   9 3.31
  70  0.871  0.731  0.333- 295 1.92 298 1.96 221 2.01 280 2.07 148 3.14 145 3.16  10 3.16  13 3.17
                           146 3.18 149 3.19  67 3.22  52 3.23 131 3.27 130 3.34  73 3.36
  71  0.857  0.722  0.670- 281 1.90 222 1.98 296 2.00 299 2.05 147 3.08  56 3.11  53 3.12  68 3.18
                           132 3.20 146 3.26 131 3.26  74 3.29 150 3.30  11 3.31 149 3.32
  72  0.868  0.731  0.001- 282 1.92 220 1.98 300 1.98 297 1.99 130 3.13 132 3.13  12 3.15  15 3.16
                            69 3.18  57 3.18  75 3.25  54 3.26 145 3.26 147 3.27 148 3.27 150 3.36
  73  0.872  0.940  0.331- 286 1.95 224 2.00 298 2.00 283 2.01 137 3.13 148 3.15   1 3.16 136 3.21
                            61 3.22  55 3.25 133 3.29 149 3.30 134 3.31  58 3.31  13 3.32  70 3.36
  74  0.865  0.930  0.663- 225 1.89 287 1.95 299 1.97 284 1.98 138 3.14 150 3.15 135 3.15 134 3.18
                            59 3.19   2 3.20 149 3.21 137 3.24  62 3.28  56 3.29  71 3.29  14 3.29
  75  0.866  0.932  0.994- 300 1.96 288 1.97 285 2.00 223 2.02 150 3.13  15 3.18 135 3.19 133 3.19
                           136 3.20  63 3.21  60 3.22  57 3.24  72 3.25 138 3.26   3 3.28
  76  0.137  0.067  0.172- 166 1.92 226 1.98 151 1.98 163 2.02  18 3.17  91 3.17   1 3.19  16 3.22
                           136 3.22  79 3.22  94 3.23  13 3.23  15 3.26  88 3.26 148 3.27   3 3.35
  77  0.138  0.072  0.504- 167 1.92 152 1.95 164 2.00 227 2.03   2 3.03  16 3.09  92 3.17  17 3.17
                            95 3.17  80 3.22   1 3.22 137 3.25  89 3.26 149 3.33  14 3.36
  78  0.138  0.073  0.834- 228 1.95 153 1.97 165 1.98 168 2.03   3 3.05  96 3.16  93 3.21  81 3.21
                            14 3.21  17 3.22 138 3.23 150 3.25  18 3.25  90 3.27   2 3.28  15 3.35
  79  0.133  0.265  0.165- 154 1.90 151 1.94 229 1.97 169 1.99   6 3.12  19 3.13  94 3.18 136 3.19
                            21 3.22  76 3.22  82 3.22   1 3.24 139 3.25  97 3.26   4 3.27   3 3.27
  80  0.136  0.271  0.498- 170 1.93 230 1.96 152 1.97 155 1.99  95 3.08  98 3.13  83 3.14   4 3.16
                             5 3.17  19 3.18   1 3.19  77 3.22   2 3.23 140 3.25 137 3.29  20 3.29
  81  0.126  0.266  0.829- 156 1.93 153 1.97 171 2.00 231 2.00   5 3.06 141 3.13  84 3.18 138 3.18
                             3 3.19  78 3.21  20 3.22  99 3.24   6 3.26  21 3.27   2 3.31
  82  0.130  0.464  0.167- 232 1.97 157 1.97 172 1.97 154 1.98  22 3.11   9 3.16   6 3.17  85 3.18
                           142 3.20  79 3.22   4 3.23  97 3.26  24 3.28 139 3.28   7 3.34
  83  0.135  0.466  0.499- 173 1.87 155 1.96 158 1.98 233 2.02  98 3.08  80 3.14   7 3.17   8 3.20
                             4 3.20   5 3.23 101 3.24  22 3.24  86 3.25 143 3.28 140 3.29
  84  0.137  0.469  0.834- 159 1.93 156 1.96 234 1.98 174 1.99  23 3.12 102 3.13   9 3.14   8 3.16
                            81 3.18 144 3.19  24 3.21 141 3.21  87 3.24   5 3.27  99 3.31   6 3.32
  85  0.134  0.663  0.162- 175 1.93 157 1.94 160 1.94 235 2.08   9 3.15  27 3.16  82 3.18 145 3.19
                            12 3.21  10 3.21  88 3.22 142 3.22 100 3.23  25 3.28 103 3.30   7 3.33
  86  0.132  0.667  0.497- 158 1.93 161 1.97 176 2.00 236 2.03   7 3.07 146 3.15  10 3.20  25 3.21
                            11 3.22  89 3.22 101 3.22  83 3.25 104 3.26   8 3.27 143 3.27  26 3.28
  87  0.127  0.665  0.824- 159 1.92 177 1.92 162 1.97 237 2.09  11 3.06   8 3.08 144 3.11  26 3.12
                           147 3.17 105 3.19  90 3.24  84 3.24  12 3.28 102 3.32   9 3.34
  88  0.135  0.864  0.167- 238 1.95 163 1.97 178 1.99 160 2.01  30 3.15  10 3.17  13 3.17  15 3.21
                            85 3.22 145 3.23 103 3.23  28 3.24  12 3.24  76 3.26 148 3.26  91 3.28
  89  0.136  0.868  0.498- 161 1.94 164 1.95 239 1.95 179 2.01  13 3.10  92 3.17  29 3.19 149 3.19
                           146 3.21  86 3.22  11 3.23  28 3.25 104 3.25  77 3.26  14 3.31  10 3.31
  90  0.136  0.869  0.847- 240 1.91 180 1.94 165 2.00 162 2.06  12 3.08  15 3.10  93 3.15 105 3.17
                            30 3.19  14 3.22  87 3.24  78 3.27 150 3.29 147 3.34
  91  0.336  0.070  0.169- 178 1.96 181 1.97 241 1.99 166 1.99  18 3.13 106 3.15  28 3.16  31 3.16
                            76 3.17  30 3.18 109 3.20  94 3.25 103 3.27  88 3.28
  92  0.332  0.066  0.506- 179 1.96 182 1.97 242 2.00 167 2.01  32 3.10  29 3.14  17 3.17  77 3.17
                            89 3.17 110 3.24 104 3.26  28 3.27  31 3.27  16 3.29 107 3.30
  93  0.332  0.063  0.831- 180 1.95 168 1.97 243 2.01 183 2.01  33 3.10  90 3.15  78 3.21  29 3.21
                           105 3.22  17 3.23  96 3.23 111 3.26 108 3.32  32 3.32  18 3.33  30 3.33
  94  0.334  0.271  0.165- 244 1.94 166 1.96 169 1.97 184 2.01  34 3.12 109 3.14  97 3.16  18 3.16
                            79 3.18  21 3.19  76 3.23  19 3.24  91 3.25  36 3.27 112 3.29  16 3.30
  95  0.329  0.275  0.500- 245 1.92 185 1.95 170 1.95 167 2.00  16 3.08  80 3.08 110 3.11  20 3.12
                            98 3.12  77 3.17 113 3.21  34 3.22  17 3.23  35 3.25  19 3.28
  96  0.338  0.266  0.840- 168 1.91 246 1.95 186 1.97 171 2.00 114 3.00  36 3.02  99 3.08  21 3.12
                            78 3.16  35 3.21  17 3.23  93 3.23  18 3.24  20 3.26 111 3.30
  97  0.335  0.468  0.163- 169 1.90 187 1.96 247 2.01 172 2.04  24 3.08  94 3.16  19 3.17 112 3.18
                            39 3.20  79 3.26  21 3.26  82 3.26  22 3.27 100 3.28  37 3.29 115 3.35
  98  0.327  0.468  0.507- 248 1.89 170 1.95 173 1.99 188 2.00  83 3.08  23 3.10  95 3.12  80 3.13
                           113 3.15 101 3.18  20 3.19  38 3.24 116 3.24  19 3.33  37 3.33
  99  0.336  0.457  0.838- 249 1.93 171 1.96 174 1.98 189 2.02 114 3.01  21 3.07  96 3.08  39 3.11
                            23 3.15  20 3.16  24 3.17  38 3.17  81 3.24  84 3.31 117 3.31 102 3.36
 100  0.340  0.674  0.161- 190 1.91 175 1.95 250 1.97 172 2.05  27 3.12 103 3.14  42 3.15 118 3.18
                           115 3.22  22 3.22  40 3.22  85 3.23  24 3.28  97 3.28  25 3.31
 101  0.334  0.669  0.495- 176 1.92 191 1.96 173 1.96 251 2.03 116 3.11 104 3.15  98 3.18  25 3.19
                            26 3.20  40 3.21  22 3.21  86 3.22 119 3.23  83 3.24  41 3.25
 102  0.332  0.663  0.840- 252 1.95 174 1.95 177 1.99 192 1.99  27 3.09  84 3.13  42 3.16  24 3.16
                            26 3.20 117 3.20 120 3.21 105 3.21  23 3.22  87 3.32  99 3.36
 103  0.339  0.869  0.164- 178 1.91 193 1.97 175 1.97 253 1.99  30 3.03 100 3.14 106 3.16  45 3.18
                           118 3.20  25 3.20  43 3.22  28 3.23  88 3.23  27 3.26  91 3.27  85 3.30
 104  0.337  0.866  0.501- 176 1.96 179 1.96 194 1.99 254 2.01  44 3.10 101 3.15  43 3.17  29 3.17
                           119 3.18  25 3.19  89 3.25  28 3.26  86 3.26  92 3.26 107 3.31  26 3.33
 105  0.327  0.860  0.831- 180 1.99 177 1.99 195 2.00 255 2.00 120 3.13  90 3.17  29 3.18  87 3.19
                           102 3.21  26 3.21  93 3.22  27 3.23  45 3.29  30 3.30  44 3.31
 106  0.531  0.069  0.168- 196 1.91 256 1.96 193 1.97 181 2.06  46 3.11  91 3.15  48 3.15 103 3.16
                            43 3.19 124 3.21  31 3.25 118 3.26 121 3.28  45 3.30 109 3.30  33 3.35
 107  0.541  0.074  0.493- 197 1.87 257 1.93 194 1.96 182 2.09 125 3.07  43 3.11  46 3.15 122 3.17
                            47 3.17  32 3.19  31 3.20 119 3.26  92 3.30 104 3.31  44 3.32
 108  0.541  0.070  0.828- 198 1.93 183 1.94 258 1.98 195 1.99 126 3.02 111 3.08 123 3.12 120 3.13
                            33 3.17  32 3.25  47 3.27  44 3.27  45 3.29  93 3.32  48 3.33
 109  0.530  0.274  0.160- 184 1.89 181 2.00 259 2.04 199 2.07  36 3.12  94 3.14  91 3.20 112 3.22
                           127 3.23  51 3.25 124 3.28  31 3.30 106 3.30  49 3.32  34 3.33  33 3.34
 110  0.523  0.277  0.496- 185 1.94 182 1.98 260 1.99 200 2.09  95 3.11  31 3.16 113 3.19  49 3.21
                            34 3.21  35 3.21 128 3.23  92 3.24  32 3.27
 111  0.539  0.260  0.826- 201 1.92 183 1.96 261 1.97 186 2.04  50 3.08 108 3.08  33 3.10 126 3.12
                            32 3.15  51 3.22  93 3.26 129 3.27  35 3.28 114 3.28  96 3.30  36 3.32
 112  0.536  0.477  0.162- 202 1.95 187 1.98 184 1.99 262 2.02 130 3.10  39 3.14  54 3.17  97 3.18
                            52 3.18 115 3.19 109 3.22  34 3.24  94 3.29 127 3.30  36 3.33
 113  0.527  0.477  0.497- 188 1.92 185 1.97 203 1.99 263 2.00 116 3.10 131 3.12  98 3.15  52 3.16
                            37 3.16 110 3.19  38 3.20  95 3.21  34 3.22 128 3.31  35 3.32  53 3.34
 114  0.522  0.454  0.841- 264 1.89 186 1.96 189 1.97 204 2.03  36 2.95  96 3.00  99 3.01  39 3.10
                            35 3.15  54 3.18  38 3.25  53 3.26 111 3.28 129 3.35
 115  0.541  0.677  0.163- 190 1.92 265 1.97 205 1.99 187 1.99 133 3.07 118 3.14  42 3.14 130 3.17
                            55 3.19 112 3.19 100 3.22  57 3.23  37 3.23  40 3.24  39 3.29  97 3.35
 116  0.527  0.670  0.497- 191 1.90 188 1.91 266 1.95 206 1.98  37 3.04  41 3.08 113 3.10 101 3.11
                           119 3.14 134 3.18  40 3.18  98 3.24  55 3.25  56 3.27 131 3.28  38 3.36
 117  0.534  0.670  0.835- 207 1.92 192 1.96 267 1.97 189 2.02  57 3.11  42 3.12 135 3.15  39 3.18
                           102 3.20  41 3.20  38 3.21  56 3.24 120 3.25  99 3.31 132 3.32
 118  0.538  0.871  0.164- 208 1.89 193 1.97 190 1.97 268 2.02  60 3.11 115 3.14 121 3.18  45 3.18
                           100 3.18  58 3.19  40 3.20 103 3.20 133 3.21  42 3.22 106 3.26  43 3.35
 119  0.536  0.869  0.497- 209 1.91 194 1.93 191 1.93 269 2.03 116 3.14  58 3.15  44 3.15 122 3.17
                           104 3.18  40 3.18  43 3.21 134 3.21 101 3.23  59 3.25  41 3.26 107 3.26
 120  0.525  0.868  0.836- 195 1.93 270 1.96 192 2.00 210 2.06  45 3.05 105 3.13 108 3.13  42 3.16
                           102 3.21  44 3.23  60 3.24 117 3.25 123 3.28  59 3.29  41 3.34
 121  0.735  0.069  0.170- 271 1.94 211 1.96 196 2.00 208 2.02  46 3.08 139 3.08  58 3.15  48 3.16
                           118 3.18  61 3.20  63 3.23 124 3.25 133 3.28 136 3.28 106 3.28  60 3.30
 122  0.733  0.066  0.499- 272 1.97 212 1.97 209 1.99 197 2.00  47 3.04 140 3.16 107 3.17  61 3.17
                            58 3.17 119 3.17 137 3.22 125 3.27  62 3.28  59 3.29 134 3.29  46 3.31
 123  0.733  0.066  0.833- 198 1.92 213 1.96 210 1.99 273 2.08 126 3.07 108 3.12  62 3.17  63 3.21
                            59 3.22 138 3.24  60 3.25 120 3.28  47 3.28 141 3.29  48 3.35
 124  0.731  0.269  0.172- 274 1.89 196 1.98 214 1.99 199 2.01  46 3.07  64 3.12 127 3.15  48 3.18
                            66 3.19  49 3.20 142 3.20 106 3.21 121 3.25 139 3.26 109 3.28  51 3.34
 125  0.729  0.267  0.500- 197 1.96 275 1.98 215 1.98 200 1.99 107 3.07  47 3.11 143 3.19  65 3.21
                            50 3.23  49 3.23 140 3.26 122 3.27  64 3.27 128 3.28  46 3.31
 126  0.731  0.256  0.834- 198 1.94 276 1.99 216 2.00 201 2.00 108 3.02 123 3.07 111 3.12 141 3.15
                            48 3.21  51 3.23  47 3.29  65 3.31  50 3.31  66 3.31
 127  0.736  0.467  0.168- 199 1.91 217 1.92 202 1.96 277 1.98 124 3.15  69 3.16  67 3.17 142 3.17
                            49 3.17 145 3.18 109 3.23 130 3.24  54 3.25  51 3.26 112 3.30
 128  0.729  0.471  0.503- 203 1.94 218 1.97 200 1.98 278 1.99 131 3.10  68 3.13  67 3.14  50 3.19
                            49 3.22 110 3.23  53 3.24 146 3.28 125 3.28 143 3.29 113 3.31
 129  0.737  0.469  0.833- 219 1.93 279 1.96 201 2.01 204 2.01 132 3.10 147 3.11  51 3.12  54 3.15
                            50 3.18  53 3.19 144 3.25  69 3.27  68 3.27 111 3.27 114 3.35
 130  0.732  0.666  0.160- 205 1.88 202 1.95 220 1.99 280 2.03 112 3.10  72 3.13 115 3.17  57 3.18
                           133 3.19  52 3.20  54 3.20 148 3.22 127 3.24 145 3.30  70 3.34  55 3.35
 131  0.727  0.663  0.497- 206 1.90 203 1.97 221 1.98 281 1.99  52 3.07 128 3.10 113 3.12  56 3.14
                           134 3.16  55 3.24  71 3.26  70 3.27 149 3.28 116 3.28  53 3.31 146 3.34
 132  0.734  0.660  0.841- 282 1.90 222 1.94 204 1.96 207 2.00  57 3.01  54 3.07 129 3.10 147 3.11
                            72 3.13 135 3.18  53 3.19  71 3.20 117 3.32  56 3.32 150 3.34
 133  0.735  0.865  0.161- 205 1.94 223 1.96 208 1.99 283 2.04 115 3.07  60 3.14 130 3.19  75 3.19
                           118 3.21  55 3.21 148 3.21 136 3.23 121 3.28  57 3.29  73 3.29  58 3.35
 134  0.731  0.860  0.500- 206 1.97 284 1.98 209 1.98 224 2.01  55 3.12 131 3.16 116 3.18  74 3.18
                           119 3.21  59 3.23  56 3.24 149 3.27 137 3.28 122 3.29  58 3.30  73 3.31
 135  0.736  0.858  0.828- 225 1.91 207 1.96 285 2.03 210 2.05 150 3.07  74 3.15 117 3.15  57 3.16
                            59 3.18 132 3.18  56 3.18  75 3.19 138 3.25
 136  0.936  0.065  0.160- 223 1.96 211 1.97 151 1.98 286 2.06  63 3.17 139 3.19  79 3.19  75 3.20
                            73 3.21 148 3.21  76 3.22 133 3.23   3 3.24 121 3.28   1 3.32
 137  0.933  0.065  0.496- 212 1.95 224 1.98 287 2.00 152 2.01  73 3.13   2 3.15   1 3.17  61 3.17
                           140 3.20 122 3.22  74 3.24  77 3.25 134 3.28 149 3.28  80 3.29  62 3.32
 138  0.933  0.064  0.824- 225 1.93 153 1.95 213 1.95 288 2.05 150 3.06  62 3.07  74 3.14   2 3.18
                            81 3.18  78 3.23 123 3.24 135 3.25  75 3.26   3 3.29  63 3.36
 139  0.928  0.258  0.171- 214 1.91 211 1.94 289 1.97 154 2.01 121 3.08  61 3.11  64 3.16  66 3.17
                           136 3.19   4 3.20  63 3.22   6 3.23  79 3.25 124 3.26  82 3.28 142 3.29
 140  0.930  0.262  0.503- 212 1.94 155 1.95 215 1.96 290 2.00  65 3.13  61 3.14 122 3.16  62 3.18
                           137 3.20   5 3.23   4 3.23 143 3.24  80 3.25 125 3.26  83 3.29  64 3.30
 141  0.934  0.273  0.838- 216 1.96 291 1.97 156 1.99 213 2.03 144 3.11  81 3.13 126 3.15   6 3.20
                            66 3.21  84 3.21  63 3.23  62 3.27  65 3.27 123 3.29   5 3.31
 142  0.932  0.465  0.170- 292 1.93 157 1.94 217 1.97 214 2.05  64 3.12 145 3.16  66 3.17 127 3.17
                            69 3.19  82 3.20 124 3.20  85 3.22   7 3.25  67 3.26 139 3.29   9 3.32
 143  0.929  0.463  0.501- 293 1.94 218 1.96 215 2.01 158 2.02  68 3.07  65 3.12   7 3.14  67 3.17
                           125 3.19  64 3.24 140 3.24 146 3.24  86 3.27  83 3.28 128 3.29   8 3.31
 144  0.938  0.468  0.836- 159 1.96 219 1.99 294 2.00 216 2.00  87 3.11 141 3.11  84 3.19   9 3.20
                           147 3.22 129 3.25   8 3.26  69 3.26  65 3.31  68 3.32  66 3.33
 145  0.936  0.663  0.170- 217 1.94 295 1.95 160 1.99 220 2.02  10 3.09  70 3.16  69 3.16 142 3.16
                           127 3.18  85 3.19  12 3.22  88 3.23 148 3.26  72 3.26  67 3.29 130 3.30
 146  0.938  0.669  0.500- 161 1.95 296 1.97 221 2.00 218 2.01 149 3.14  86 3.15  70 3.18  11 3.18
                            68 3.18  89 3.21 143 3.24  10 3.25  67 3.25  71 3.26 128 3.28 131 3.34
 147  0.929  0.663  0.828- 222 1.93 219 1.96 162 1.98 297 1.99  71 3.08 132 3.11 129 3.11  87 3.17
                           144 3.22  11 3.22  68 3.24  72 3.27  12 3.27  69 3.31  90 3.34 150 3.35
 148  0.933  0.864  0.173- 220 1.95 298 1.95 163 1.97 223 1.99  70 3.14  73 3.15  13 3.18  15 3.19
                           136 3.21 133 3.21 130 3.22 145 3.26  88 3.26  72 3.27  76 3.27
 149  0.935  0.862  0.499- 221 1.93 164 2.01 224 2.01 299 2.05 146 3.14  89 3.19  70 3.19  74 3.21
                            13 3.21 134 3.27 131 3.28 137 3.28  73 3.30  71 3.32  77 3.33  14 3.34
 150  0.934  0.874  0.830- 165 1.92 225 1.96 300 1.97 222 2.07 138 3.06 135 3.07  14 3.08  75 3.13
                            74 3.15  78 3.25  15 3.28  90 3.29  71 3.30 132 3.34 147 3.35  72 3.36
 151  0.073  0.134  0.124-  79 1.94  76 1.98 136 1.98   3 2.06
 152  0.071  0.136  0.460-  77 1.95   1 1.97  80 1.97 137 2.01
 153  0.067  0.133  0.787- 138 1.95  78 1.97  81 1.97   2 2.02
 154  0.065  0.328  0.131-  79 1.90  82 1.98   6 1.98 139 2.01
 155  0.061  0.332  0.461- 140 1.95  83 1.96   4 1.98  80 1.99
 156  0.066  0.338  0.789-  81 1.93   5 1.94  84 1.96 141 1.99
 157  0.063  0.530  0.126-  85 1.94 142 1.94  82 1.97   9 2.00
 158  0.067  0.534  0.462-   7 1.90  86 1.93  83 1.98 143 2.02
 159  0.070  0.533  0.793-  87 1.92  84 1.93 144 1.96   8 1.97
 160  0.068  0.729  0.122-  12 1.93  85 1.94 145 1.99  88 2.01
 161  0.069  0.737  0.458-  89 1.94 146 1.95  86 1.97  10 2.03
 162  0.063  0.737  0.789-  11 1.95  87 1.97 147 1.98  90 2.06
 163  0.066  0.930  0.131- 148 1.97  88 1.97  15 1.98  76 2.02
 164  0.072  0.937  0.460-  89 1.95  13 2.00  77 2.00 149 2.01
 165  0.068  0.936  0.802- 150 1.92  78 1.98  14 1.99  90 2.00
 166  0.266  0.137  0.129-  76 1.92  18 1.93  94 1.96  91 1.99
 167  0.268  0.138  0.463-  16 1.91  77 1.92  95 2.00  92 2.01
 168  0.276  0.140  0.792-  96 1.91  17 1.97  93 1.97  78 2.03
 169  0.268  0.339  0.124-  97 1.90  94 1.97  79 1.99  21 2.02
 170  0.265  0.341  0.455-  80 1.93  98 1.95  95 1.95  19 1.98
 171  0.263  0.326  0.794-  99 1.96  20 1.96  81 2.00  96 2.00
 172  0.262  0.534  0.122-  24 1.94  82 1.97  97 2.04 100 2.05
 173  0.261  0.535  0.459-  83 1.87 101 1.96  98 1.99  22 2.08
 174  0.274  0.531  0.801- 102 1.95  23 1.97  99 1.98  84 1.99
 175  0.266  0.734  0.126-  85 1.93 100 1.95 103 1.97  27 2.00
 176  0.269  0.735  0.458- 101 1.92 104 1.96  25 1.97  86 2.00
 177  0.260  0.724  0.793-  87 1.92  26 1.96 102 1.99 105 1.99
 178  0.273  0.936  0.134- 103 1.91  91 1.96  30 1.97  88 1.99
 179  0.274  0.936  0.460-  92 1.96 104 1.96  89 2.01  28 2.02
 180  0.261  0.930  0.793-  90 1.94  93 1.95 105 1.99  29 2.03
 181  0.464  0.138  0.117-  91 1.97 109 2.00  33 2.04 106 2.06
 182  0.463  0.141  0.459-  31 1.96  92 1.97 110 1.98 107 2.09
 183  0.467  0.127  0.787- 108 1.94 111 1.96  32 2.00  93 2.01
 184  0.469  0.341  0.121- 109 1.89 112 1.99  94 2.01  36 2.02
 185  0.459  0.343  0.455- 110 1.94  95 1.95  34 1.97 113 1.97
 186  0.467  0.327  0.788-  35 1.89 114 1.96  96 1.97 111 2.04
 187  0.467  0.542  0.122-  97 1.96 112 1.98  39 1.98 115 1.99
 188  0.459  0.540  0.458- 116 1.91 113 1.92  37 1.94  98 2.00
 189  0.471  0.533  0.793-  38 1.91 114 1.97  99 2.02 117 2.02
 190  0.470  0.737  0.124- 100 1.91 115 1.92 118 1.97  42 1.98
 191  0.468  0.738  0.457- 116 1.90 119 1.93 101 1.96  40 2.00
 192  0.464  0.733  0.793- 117 1.96 102 1.99 120 2.00  41 2.04
 193  0.472  0.938  0.123-  45 1.97 118 1.97 103 1.97 106 1.97
 194  0.473  0.938  0.461- 119 1.93 107 1.96  43 1.98 104 1.99
 195  0.463  0.934  0.790- 120 1.93 108 1.99 105 2.00  44 2.04
 196  0.662  0.134  0.133- 106 1.91  48 1.97 124 1.98 121 2.00
 197  0.668  0.135  0.456- 107 1.87 125 1.96 122 2.00  46 2.05
 198  0.670  0.129  0.783- 123 1.92 108 1.93 126 1.94  47 2.00
 199  0.671  0.341  0.121- 127 1.91  51 1.98 124 2.01 109 2.07
 200  0.666  0.338  0.458-  49 1.93 128 1.98 125 1.99 110 2.09
 201  0.672  0.332  0.793- 111 1.92  50 1.97 126 2.00 129 2.01
 202  0.669  0.532  0.125- 130 1.95 112 1.95 127 1.96  54 2.01
 203  0.660  0.530  0.455-  52 1.93 128 1.94 131 1.97 113 1.99
 204  0.659  0.529  0.797-  53 1.95 132 1.96 129 2.01 114 2.03
 205  0.675  0.735  0.119- 130 1.88 133 1.94 115 1.99  57 2.01
 206  0.662  0.727  0.459- 131 1.90 134 1.97 116 1.98  55 2.01
 207  0.663  0.722  0.794- 117 1.92 135 1.96 132 2.00  56 2.03
 208  0.667  0.934  0.124- 118 1.89  60 1.94 133 1.99 121 2.02
 209  0.666  0.930  0.460- 119 1.91 134 1.98 122 1.99  58 2.00
 210  0.665  0.929  0.795- 123 1.99  59 2.00 135 2.05 120 2.06
 211  0.865  0.129  0.125- 139 1.94 121 1.96  63 1.96 136 1.97
 212  0.867  0.132  0.458-  61 1.92 140 1.94 137 1.95 122 1.97
 213  0.868  0.135  0.796- 138 1.95 123 1.96  62 1.99 141 2.03
 214  0.865  0.325  0.131- 139 1.91  66 1.93 124 1.99 142 2.05
 215  0.864  0.328  0.459- 140 1.96 125 1.98 143 2.01  64 2.02
 216  0.865  0.334  0.791- 141 1.96 126 2.00 144 2.00  65 2.02
 217  0.867  0.532  0.128- 127 1.92 145 1.94  69 1.94 142 1.97
 218  0.863  0.530  0.464- 143 1.96  67 1.97 128 1.97 146 2.01
 219  0.866  0.529  0.790- 129 1.93 147 1.96 144 1.99  68 2.05
 220  0.870  0.734  0.127- 148 1.95  72 1.98 130 1.99 145 2.02
 221  0.864  0.731  0.461- 149 1.93 131 1.98 146 2.00  70 2.01
 222  0.863  0.731  0.796- 147 1.93 132 1.94  71 1.98 150 2.07
 223  0.868  0.930  0.123- 133 1.96 136 1.96 148 1.99  75 2.02
 224  0.866  0.930  0.458- 137 1.98  73 2.00 134 2.01 149 2.01
 225  0.863  0.933  0.784-  74 1.89 135 1.91 138 1.93 150 1.96
 226  0.134  0.065  0.297-  16 1.95   1 1.96  76 1.98  13 2.04
 227  0.135  0.061  0.632-   2 1.94  14 1.97  17 1.98  77 2.03
 228  0.138  0.065  0.958-   3 1.95  18 1.95  78 1.95  15 2.03
 229  0.128  0.266  0.289-  19 1.93   4 1.94  79 1.97   1 1.97
 230  0.134  0.264  0.622-   5 1.94  80 1.96   2 1.99  20 2.05
 231  0.134  0.266  0.956-  21 1.93   3 1.95   6 1.99  81 2.00
 232  0.127  0.467  0.292-  22 1.96  82 1.97   7 2.00   4 2.02
 233  0.144  0.467  0.627-  23 1.95   5 1.99   8 2.00  83 2.02
 234  0.138  0.463  0.960-  24 1.95   9 1.96  84 1.98   6 2.00
 235  0.133  0.663  0.294-  10 1.92   7 1.94  25 1.98  85 2.08
 236  0.136  0.666  0.626-  26 1.93   8 1.96  11 1.99  86 2.03
 237  0.133  0.664  0.957-  27 1.97   9 1.98  12 2.00  87 2.09
 238  0.137  0.864  0.291-  13 1.90  88 1.95  10 1.98  28 2.02
 239  0.136  0.869  0.622-  29 1.95  89 1.95  14 1.95  11 1.99
 240  0.138  0.866  0.969-  90 1.91  12 1.97  30 2.00  15 2.03
 241  0.331  0.073  0.295-  31 1.97  28 1.99  91 1.99  16 2.08
 242  0.332  0.066  0.633-  17 1.97  29 1.97  32 1.97  92 2.00
 243  0.330  0.062  0.959-  33 1.96  30 1.98  18 1.99  93 2.01
 244  0.326  0.275  0.288-  19 1.92  34 1.94  94 1.94  16 2.00
 245  0.331  0.271  0.622-  20 1.86  95 1.92  17 1.96  35 1.98
 246  0.333  0.263  0.963-  36 1.92  96 1.95  21 1.95  18 1.95
 247  0.331  0.478  0.290-  22 1.90  97 2.01  37 2.03  19 2.04
 248  0.334  0.463  0.626-  98 1.89  23 1.91  20 1.94  38 1.96
 249  0.337  0.459  0.960-  39 1.91  21 1.91  99 1.93  24 1.96
 250  0.336  0.677  0.286-  25 1.96 100 1.97  40 1.99  22 2.02
 251  0.336  0.659  0.624-  26 1.96  41 1.97  23 2.03 101 2.03
 252  0.334  0.660  0.964- 102 1.95  24 1.96  27 1.97  42 1.99
 253  0.337  0.871  0.291-  28 1.91  43 1.93  25 1.94 103 1.99
 254  0.335  0.861  0.629-  44 1.91  29 1.98 104 2.01  26 2.06
 255  0.337  0.863  0.958-  45 1.95  27 1.99  30 2.00 105 2.00
 256  0.532  0.073  0.293-  46 1.94 106 1.96  43 1.98  31 2.00
 257  0.535  0.066  0.616- 107 1.93  32 1.97  44 2.02  47 2.03
 258  0.536  0.069  0.954-  33 1.93 108 1.98  48 2.01  45 2.04
 259  0.528  0.277  0.290-  31 2.00  49 2.02  34 2.02 109 2.04
 260  0.534  0.271  0.622- 110 1.99  32 2.00  50 2.00  35 2.07
 261  0.536  0.266  0.951-  33 1.94 111 1.97  51 1.98  36 2.01
 262  0.528  0.482  0.290-  52 1.93  37 1.96 112 2.02  34 2.03
 263  0.533  0.472  0.623-  53 1.93  38 1.93  35 1.99 113 2.00
 264  0.531  0.465  0.961- 114 1.89  36 1.92  39 1.94  54 1.97
 265  0.537  0.684  0.288-  40 1.86  55 1.94 115 1.97  37 2.00
 266  0.533  0.663  0.621-  41 1.93 116 1.95  56 1.96  38 2.02
 267  0.534  0.663  0.959-  39 1.89  57 1.94  42 1.96 117 1.97
 268  0.533  0.877  0.292-  58 1.94  43 1.95  40 2.00 118 2.02
 269  0.534  0.861  0.626-  41 1.93  59 1.95  44 1.97 119 2.03
 270  0.534  0.864  0.960-  42 1.90  60 1.93  45 1.96 120 1.96
 271  0.738  0.069  0.294-  61 1.92 121 1.94  58 1.95  46 1.97
 272  0.737  0.062  0.624-  47 1.94  62 1.96 122 1.97  59 2.00
 273  0.729  0.064  0.964-  60 1.95  63 1.98  48 1.99 123 2.08
 274  0.728  0.268  0.293- 124 1.89  46 1.96  49 2.01  64 2.02
 275  0.730  0.267  0.626-  47 1.96  50 1.97 125 1.98  65 2.01
 276  0.733  0.266  0.960-  48 1.97  51 1.97 126 1.99  66 1.99
 277  0.726  0.474  0.293-  67 1.96  49 1.98 127 1.98  52 2.04
 278  0.731  0.470  0.630-  50 1.94  68 1.95 128 1.99  53 1.99
 279  0.737  0.469  0.958-  51 1.91  54 1.91 129 1.96  69 1.98
 280  0.732  0.674  0.289-  52 1.93  55 1.97 130 2.03  70 2.07
 281  0.731  0.660  0.624-  56 1.90  71 1.90  53 1.95 131 1.99
 282  0.737  0.660  0.962- 132 1.90  72 1.92  54 1.93  57 1.95
 283  0.735  0.875  0.290-  58 1.98  55 1.98  73 2.01 133 2.04
 284  0.730  0.857  0.626- 134 1.98  74 1.98  56 1.98  59 1.99
 285  0.729  0.859  0.956-  57 1.92  75 2.00  60 2.01 135 2.03
 286  0.937  0.072  0.291-  73 1.95   1 1.97  61 2.02 136 2.06
 287  0.931  0.062  0.623-  74 1.95   2 1.96 137 2.00  62 2.03
 288  0.936  0.065  0.954-  75 1.97   3 1.99 138 2.05  63 2.05
 289  0.934  0.271  0.295-  64 1.91   4 1.91 139 1.97  61 1.98
 290  0.936  0.265  0.630-  62 1.93   5 1.96  65 1.96 140 2.00
 291  0.934  0.266  0.963-   6 1.95 141 1.97  63 1.97  66 1.98
 292  0.927  0.465  0.292- 142 1.93  64 1.93  67 1.96   7 2.03
 293  0.939  0.467  0.625- 143 1.94  68 1.95  65 1.97   8 2.01
 294  0.932  0.462  0.962-  66 1.99  69 2.00 144 2.00   9 2.06
 295  0.928  0.658  0.294-  70 1.92 145 1.95  10 2.00  67 2.00
 296  0.933  0.664  0.625-  68 1.96 146 1.97  71 2.00  11 2.00
 297  0.932  0.663  0.954-  12 1.94  69 1.97  72 1.99 147 1.99
 298  0.935  0.865  0.297- 148 1.95  70 1.96  13 1.98  73 2.00
 299  0.933  0.861  0.630-  74 1.97  14 2.03  71 2.05 149 2.05
 300  0.930  0.863  0.955-  75 1.96 150 1.97  72 1.98  15 1.99
 

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)
     0.069258800  0.134621144  0.335137016
     0.065414765  0.127083990  0.658886863
     0.072057398  0.132758040  0.993117185
     0.063655652  0.330457142  0.334779792
     0.070299484  0.330963787  0.665916969
     0.064992626  0.329232116  0.004825707
     0.062483638  0.534880286  0.340739509
     0.074818316  0.533339016  0.667697474
     0.073327712  0.531406472  0.999802642
     0.066558462  0.728791086  0.328617978
     0.069529789  0.734670894  0.665581906
     0.062203041  0.729177867  0.998897028
     0.070281980  0.925065795  0.334062229
     0.068917860  0.928578668  0.675521356
     0.061602127  0.929590811  0.004583807
     0.263910400  0.145187464  0.342157592
     0.271279292  0.140706835  0.667202567
     0.266787188  0.131171145  0.006737983
     0.259474686  0.338715385  0.328496154
     0.270821576  0.332845395  0.669689115
     0.263881536  0.328685013  0.996372093
     0.262036693  0.539393048  0.326842864
     0.271530477  0.525627193  0.676370964
     0.270381639  0.525518546  0.999787840
     0.268293690  0.739971312  0.332690343
     0.265356371  0.720189725  0.668874488
     0.266032847  0.728243150  0.999037345
     0.273947848  0.937165090  0.331912795
     0.267232414  0.929772083  0.664465019
     0.274207100  0.932463251  0.008697527
     0.465152326  0.142517933  0.334384069
     0.470707574  0.133811402  0.659865740
     0.466863309  0.133036013  0.987919156
     0.457055633  0.343765880  0.329684061
     0.463155718  0.338543875  0.669080843
     0.466561002  0.331870191  0.993527595
     0.466758741  0.551467695  0.335282876
     0.464694616  0.530736770  0.672064887
     0.467338344  0.534051472  0.996872963
     0.469505038  0.740425198  0.330545843
     0.469501453  0.729740675  0.663271357
     0.471616294  0.734447738  0.998125468
     0.465585331  0.939373067  0.335435153
     0.466997573  0.929940062  0.660980856
     0.468800998  0.931932385  0.998024208
     0.665071571  0.132826772  0.326078611
     0.672959774  0.131837689  0.656399284
     0.666818169  0.135397480  0.008182971
     0.663428883  0.339512606  0.334725416
     0.667680284  0.337760217  0.668012355
     0.669463801  0.338560945  0.994717370
     0.657889523  0.545036958  0.332774456
     0.659383634  0.532074241  0.673472849
     0.666500252  0.528177287  0.997281274
     0.666987857  0.741344354  0.332492584
     0.664673824  0.721695547  0.665270143
     0.668198222  0.726973069  0.991593700
     0.664703742  0.937341027  0.332853322
     0.665791641  0.927629679  0.668425040
     0.664742853  0.929818796  0.000543086
     0.866575076  0.136981522  0.336222807
     0.867734055  0.134624213  0.670167955
     0.865185869  0.131255421  0.000097942
     0.866022785  0.333546285  0.330674510
     0.868012438  0.332940731  0.662810406
     0.864778762  0.329593571  0.008263066
     0.855686960  0.523590358  0.338859499
     0.866608156  0.528646084  0.660316534
     0.868897202  0.534215098  0.004711083
     0.870934997  0.730605884  0.333409804
     0.857479448  0.721572305  0.669794581
     0.867796607  0.731304565  0.001372884
     0.871748034  0.939868776  0.331277407
     0.865175480  0.929738509  0.663337984
     0.865515248  0.931851347  0.994398440
     0.137132936  0.067005438  0.171887358
     0.138211346  0.072130593  0.503671884
     0.138217304  0.073454395  0.834394384
     0.132895432  0.265029885  0.164676175
     0.135909473  0.271094264  0.497903629
     0.125606857  0.266280365  0.828778067
     0.130449415  0.464087654  0.167383863
     0.134697266  0.465826825  0.498777813
     0.136996644  0.469188947  0.834168724
     0.133913495  0.663278304  0.162145225
     0.132404093  0.666506369  0.497025305
     0.126923920  0.665140023  0.824074495
     0.135428849  0.863833013  0.166716476
     0.136155870  0.868472356  0.498373987
     0.135533224  0.869259753  0.847326525
     0.335799592  0.070393348  0.169279348
     0.332064705  0.066284807  0.505503733
     0.331854632  0.062587481  0.831496158
     0.333595708  0.271057173  0.165020102
     0.329067267  0.275143600  0.500133622
     0.337746351  0.266268740  0.839521689
     0.334808554  0.467844877  0.162810460
     0.326879063  0.468072799  0.506600458
     0.336108982  0.456741412  0.837739507
     0.339884361  0.674087705  0.161058532
     0.333927000  0.668976543  0.495374029
     0.331629240  0.663365865  0.840365754
     0.338727987  0.868775875  0.164234671
     0.337186658  0.866403301  0.501356235
     0.327382442  0.860379089  0.830845150
     0.530842562  0.069330194  0.168447384
     0.540697903  0.074066908  0.492903494
     0.541346109  0.069734460  0.828028930
     0.529609875  0.273582054  0.159850589
     0.522980916  0.276500694  0.496026433
     0.539242037  0.259800899  0.826318262
     0.536360886  0.476650879  0.161592130
     0.526786011  0.476626096  0.496884255
     0.522086234  0.454185763  0.840864175
     0.541303129  0.677363682  0.163040990
     0.527226851  0.669711533  0.497436960
     0.533536895  0.669831911  0.834663948
     0.538428831  0.870802543  0.163580682
     0.535731021  0.869069479  0.497105780
     0.525186099  0.867634916  0.836185939
     0.734662332  0.068883637  0.169988871
     0.733123129  0.065767414  0.499166732
     0.733359277  0.066002077  0.832659867
     0.730666865  0.268517333  0.172443629
     0.729307487  0.267011503  0.499699441
     0.730900512  0.255604975  0.834372019
     0.736165125  0.466795632  0.167748097
     0.728985243  0.470596378  0.503377098
     0.736668347  0.468569787  0.833378435
     0.732422337  0.665876149  0.160301831
     0.727477139  0.662553573  0.497439029
     0.734429051  0.660025624  0.841115916
     0.734658790  0.865173251  0.160910301
     0.730697224  0.860282434  0.500216386
     0.736160894  0.857905269  0.827680126
     0.936349491  0.064757988  0.160196241
     0.933147471  0.065275069  0.496401059
     0.933314178  0.063778394  0.823683233
     0.928064746  0.258409160  0.170740610
     0.929522460  0.261980809  0.502518439
     0.934494140  0.272970985  0.837871078
     0.932220427  0.464819818  0.169878500
     0.929479850  0.463200114  0.501404064
     0.938356366  0.468323791  0.835662873
     0.935516497  0.663064357  0.170108644
     0.937711938  0.668598896  0.500352805
     0.928778966  0.663073909  0.828097756
     0.933243767  0.864201780  0.172680633
     0.934950166  0.862227861  0.499411348
     0.934240630  0.874160498  0.829842981
     0.072677541  0.133734727  0.124178936
     0.071170334  0.136418002  0.460168647
     0.066881093  0.132830396  0.787448064
     0.064943801  0.328241263  0.130956836
     0.060751159  0.332110586  0.460651401
     0.066291007  0.338046228  0.788994074
     0.062755375  0.530170324  0.126497942
     0.067005102  0.534000996  0.461628193
     0.069990548  0.532666489  0.792583742
     0.067701684  0.728874722  0.121681977
     0.069284173  0.737373507  0.457550110
     0.063293905  0.736760408  0.789048656
     0.066160732  0.930098471  0.130531099
     0.071755928  0.937188914  0.460328123
     0.068408547  0.936393373  0.801883277
     0.266184166  0.136521001  0.129475232
     0.268065030  0.138142661  0.463102816
     0.275719512  0.140320144  0.792191225
     0.267749739  0.338549022  0.124455743
     0.265079990  0.341407507  0.454552815
     0.263033329  0.325528601  0.794243527
     0.262359629  0.534336909  0.121990998
     0.260970781  0.534540893  0.458793085
     0.274306121  0.530633639  0.801405564
     0.265869474  0.734231904  0.125895365
     0.268708702  0.734683807  0.458032339
     0.260068582  0.723900181  0.792987259
     0.273243660  0.935666872  0.133723242
     0.273751780  0.935717702  0.460111603
     0.260510507  0.929832149  0.793215724
     0.464062699  0.138351918  0.117487957
     0.463142259  0.141403136  0.458985929
     0.467365154  0.126557349  0.787121742
     0.468738262  0.340972517  0.121407456
     0.458902323  0.343392243  0.454892810
     0.466909379  0.327183260  0.788390074
     0.467352198  0.542284358  0.122222381
     0.459306954  0.540017611  0.458232626
     0.471299855  0.532801170  0.793090386
     0.470109632  0.736590985  0.124077237
     0.467524892  0.738145952  0.457358369
     0.464002830  0.732754271  0.792549298
     0.472093546  0.937877026  0.122820585
     0.472535457  0.938113982  0.461033253
     0.463261461  0.934145068  0.790292493
     0.661932363  0.133654170  0.133223904
     0.667894939  0.135495184  0.456212725
     0.670230938  0.129003934  0.783486695
     0.670990805  0.340616006  0.120619680
     0.665925281  0.338362895  0.457512154
     0.671563857  0.331970197  0.793139453
     0.669260529  0.532130923  0.124979941
     0.660407457  0.529940124  0.454538417
     0.658771612  0.528509809  0.797434647
     0.674785044  0.734532675  0.118894645
     0.662204141  0.726794064  0.459484626
     0.663143209  0.722402694  0.794383815
     0.666767154  0.933541061  0.124026042
     0.665568061  0.929891296  0.459523096
     0.665025204  0.929476244  0.795294661
     0.865270507  0.128993473  0.124654580
     0.866997618  0.132349117  0.458446852
     0.868064990  0.135114932  0.796438838
     0.864630055  0.324601560  0.130563179
     0.863623792  0.327583187  0.458751501
     0.865045561  0.333998465  0.791449427
     0.866716546  0.532368740  0.127968487
     0.862591528  0.530492021  0.463593023
     0.866441945  0.529465904  0.790377195
     0.870402705  0.734157306  0.127028489
     0.863578717  0.730914653  0.460657382
     0.863249112  0.730872814  0.795644956
     0.868233773  0.930452106  0.123034480
     0.866428193  0.930201821  0.457969562
     0.863124669  0.933343983  0.783509223
     0.134306531  0.065374310  0.297484891
     0.135294230  0.061382190  0.632055990
     0.138439275  0.065272693  0.958077086
     0.128415372  0.266120673  0.289485483
     0.133826698  0.264019389  0.622347103
     0.133541248  0.266302261  0.955746986
     0.126891493  0.466912990  0.292488573
     0.143518218  0.466577319  0.626611073
     0.137754462  0.462930165  0.959728149
     0.133097049  0.663399693  0.294408784
     0.135922478  0.665927787  0.625832352
     0.132637240  0.664435622  0.956926696
     0.136799799  0.863995516  0.290901589
     0.135644507  0.868575230  0.622481396
     0.137811795  0.866061712  0.968869628
     0.331173045  0.073116293  0.295464854
     0.332388500  0.066446667  0.632883446
     0.330464987  0.062381593  0.958926436
     0.326160725  0.275141685  0.288006195
     0.331478255  0.271167377  0.621854208
     0.332769188  0.262585964  0.963360008
     0.330560003  0.478114614  0.289908498
     0.333699826  0.462741374  0.626218344
     0.337444918  0.459384612  0.960238035
     0.335711758  0.676892180  0.286402938
     0.335542089  0.658974466  0.624194405
     0.333998124  0.660375439  0.964047682
     0.336874490  0.871003678  0.290819195
     0.334779734  0.861224484  0.629147138
     0.336526819  0.863233721  0.957931041
     0.531663855  0.073073699  0.292843183
     0.534782187  0.065652228  0.615602871
     0.536408205  0.069266398  0.954021029
     0.528130673  0.276934518  0.289552884
     0.533738520  0.270747674  0.621603244
     0.536290540  0.265599632  0.951436603
     0.528417988  0.482437721  0.289691343
     0.532916973  0.471713414  0.623316218
     0.531159593  0.464551282  0.960744000
     0.537353322  0.684193004  0.288031350
     0.533364995  0.663370992  0.620990705
     0.533650869  0.663150763  0.959364971
     0.533348259  0.876632494  0.291746450
     0.534423828  0.861433341  0.626159089
     0.534124812  0.863651630  0.960091339
     0.737886611  0.069446267  0.293511981
     0.737456249  0.062025957  0.624131474
     0.729038993  0.063679448  0.964484479
     0.727534729  0.267812911  0.292627951
     0.730264941  0.267210365  0.625692416
     0.732699996  0.265895253  0.960354224
     0.726025045  0.473652075  0.292908205
     0.731167457  0.470190176  0.629543948
     0.737126045  0.469150477  0.957636655
     0.731776865  0.673821089  0.289330170
     0.731320818  0.660230570  0.623727849
     0.737353487  0.660492385  0.961933782
     0.735492584  0.874900586  0.290048959
     0.729593164  0.856873802  0.625942312
     0.728919285  0.858570531  0.956164033
     0.937440361  0.072355284  0.291015987
     0.930825747  0.061933922  0.623214693
     0.936141573  0.065114108  0.953688880
     0.934254524  0.270999390  0.295418202
     0.936103457  0.265479724  0.629740203
     0.933515613  0.265992601  0.962728373
     0.927388368  0.465321263  0.292319571
     0.939068639  0.467149234  0.624504382
     0.932019994  0.462468215  0.962434880
     0.928401867  0.657856811  0.293703712
     0.933355387  0.663540586  0.625468652
     0.932106387  0.663298325  0.954475736
     0.934576551  0.864556592  0.296721284
     0.932924332  0.861059289  0.629572407
     0.930355860  0.863046098  0.954789193

  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=    844
   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 CGM                             
 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    =     90    number of steps for IOM
   NBLOCK =     10;   KBLOCK =      1    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    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  = 0.5000    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 = 0.13E+47 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



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


 conjugate gradient relaxation of ions
 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          244
 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) 
   0.06925880  0.13462114  0.33513702
   0.06541477  0.12708399  0.65888686
   0.07205740  0.13275804  0.99311718
   0.06365565  0.33045714  0.33477979
   0.07029948  0.33096379  0.66591697
   0.06499263  0.32923212  0.00482571
   0.06248364  0.53488029  0.34073951
   0.07481832  0.53333902  0.66769747
   0.07332771  0.53140647  0.99980264
   0.06655846  0.72879109  0.32861798
   0.06952979  0.73467089  0.66558191
   0.06220304  0.72917787  0.99889703
   0.07028198  0.92506580  0.33406223
   0.06891786  0.92857867  0.67552136
   0.06160213  0.92959081  0.00458381
   0.26391040  0.14518746  0.34215759
   0.27127929  0.14070684  0.66720257
   0.26678719  0.13117115  0.00673798
   0.25947469  0.33871539  0.32849615
   0.27082158  0.33284540  0.66968911
   0.26388154  0.32868501  0.99637209
   0.26203669  0.53939305  0.32684286
   0.27153048  0.52562719  0.67637096
   0.27038164  0.52551855  0.99978784
   0.26829369  0.73997131  0.33269034
   0.26535637  0.72018972  0.66887449
   0.26603285  0.72824315  0.99903734
   0.27394785  0.93716509  0.33191280
   0.26723241  0.92977208  0.66446502
   0.27420710  0.93246325  0.00869753
   0.46515233  0.14251793  0.33438407
   0.47070757  0.13381140  0.65986574
   0.46686331  0.13303601  0.98791916
   0.45705563  0.34376588  0.32968406
   0.46315572  0.33854387  0.66908084
   0.46656100  0.33187019  0.99352760
   0.46675874  0.55146769  0.33528288
   0.46469462  0.53073677  0.67206489
   0.46733834  0.53405147  0.99687296
   0.46950504  0.74042520  0.33054584
   0.46950145  0.72974067  0.66327136
   0.47161629  0.73444774  0.99812547
   0.46558533  0.93937307  0.33543515
   0.46699757  0.92994006  0.66098086
   0.46880100  0.93193238  0.99802421
   0.66507157  0.13282677  0.32607861
   0.67295977  0.13183769  0.65639928
   0.66681817  0.13539748  0.00818297
   0.66342888  0.33951261  0.33472542
   0.66768028  0.33776022  0.66801235
   0.66946380  0.33856094  0.99471737
   0.65788952  0.54503696  0.33277446
   0.65938363  0.53207424  0.67347285
   0.66650025  0.52817729  0.99728127
   0.66698786  0.74134435  0.33249258
   0.66467382  0.72169555  0.66527014
   0.66819822  0.72697307  0.99159370
   0.66470374  0.93734103  0.33285332
   0.66579164  0.92762968  0.66842504
   0.66474285  0.92981880  0.00054309
   0.86657508  0.13698152  0.33622281
   0.86773406  0.13462421  0.67016795
   0.86518587  0.13125542  0.00009794
   0.86602278  0.33354629  0.33067451
   0.86801244  0.33294073  0.66281041
   0.86477876  0.32959357  0.00826307
   0.85568696  0.52359036  0.33885950
   0.86660816  0.52864608  0.66031653
   0.86889720  0.53421510  0.00471108
   0.87093500  0.73060588  0.33340980
   0.85747945  0.72157230  0.66979458
   0.86779661  0.73130456  0.00137288
   0.87174803  0.93986878  0.33127741
   0.86517548  0.92973851  0.66333798
   0.86551525  0.93185135  0.99439844
   0.13713294  0.06700544  0.17188736
   0.13821135  0.07213059  0.50367188
   0.13821730  0.07345440  0.83439438
   0.13289543  0.26502989  0.16467618
   0.13590947  0.27109426  0.49790363
   0.12560686  0.26628037  0.82877807
   0.13044941  0.46408765  0.16738386
   0.13469727  0.46582683  0.49877781
   0.13699664  0.46918895  0.83416872
   0.13391349  0.66327830  0.16214522
   0.13240409  0.66650637  0.49702531
   0.12692392  0.66514002  0.82407450
   0.13542885  0.86383301  0.16671648
   0.13615587  0.86847236  0.49837399
   0.13553322  0.86925975  0.84732653
   0.33579959  0.07039335  0.16927935
   0.33206471  0.06628481  0.50550373
   0.33185463  0.06258748  0.83149616
   0.33359571  0.27105717  0.16502010
   0.32906727  0.27514360  0.50013362
   0.33774635  0.26626874  0.83952169
   0.33480855  0.46784488  0.16281046
   0.32687906  0.46807280  0.50660046
   0.33610898  0.45674141  0.83773951
   0.33988436  0.67408770  0.16105853
   0.33392700  0.66897654  0.49537403
   0.33162924  0.66336587  0.84036575
   0.33872799  0.86877588  0.16423467
   0.33718666  0.86640330  0.50135624
   0.32738244  0.86037909  0.83084515
   0.53084256  0.06933019  0.16844738
   0.54069790  0.07406691  0.49290349
   0.54134611  0.06973446  0.82802893
   0.52960988  0.27358205  0.15985059
   0.52298092  0.27650069  0.49602643
   0.53924204  0.25980090  0.82631826
   0.53636089  0.47665088  0.16159213
   0.52678601  0.47662610  0.49688426
   0.52208623  0.45418576  0.84086417
   0.54130313  0.67736368  0.16304099
   0.52722685  0.66971153  0.49743696
   0.53353689  0.66983191  0.83466395
   0.53842883  0.87080254  0.16358068
   0.53573102  0.86906948  0.49710578
   0.52518610  0.86763492  0.83618594
   0.73466233  0.06888364  0.16998887
   0.73312313  0.06576741  0.49916673
   0.73335928  0.06600208  0.83265987
   0.73066687  0.26851733  0.17244363
   0.72930749  0.26701150  0.49969944
   0.73090051  0.25560498  0.83437202
   0.73616512  0.46679563  0.16774810
   0.72898524  0.47059638  0.50337710
   0.73666835  0.46856979  0.83337844
   0.73242234  0.66587615  0.16030183
   0.72747714  0.66255357  0.49743903
   0.73442905  0.66002562  0.84111592
   0.73465879  0.86517325  0.16091030
   0.73069722  0.86028243  0.50021639
   0.73616089  0.85790527  0.82768013
   0.93634949  0.06475799  0.16019624
   0.93314747  0.06527507  0.49640106
   0.93331418  0.06377839  0.82368323
   0.92806475  0.25840916  0.17074061
   0.92952246  0.26198081  0.50251844
   0.93449414  0.27297098  0.83787108
   0.93222043  0.46481982  0.16987850
   0.92947985  0.46320011  0.50140406
   0.93835637  0.46832379  0.83566287
   0.93551650  0.66306436  0.17010864
   0.93771194  0.66859890  0.50035280
   0.92877897  0.66307391  0.82809776
   0.93324377  0.86420178  0.17268063
   0.93495017  0.86222786  0.49941135
   0.93424063  0.87416050  0.82984298
   0.07267754  0.13373473  0.12417894
   0.07117033  0.13641800  0.46016865
   0.06688109  0.13283040  0.78744806
   0.06494380  0.32824126  0.13095684
   0.06075116  0.33211059  0.46065140
   0.06629101  0.33804623  0.78899407
   0.06275538  0.53017032  0.12649794
   0.06700510  0.53400100  0.46162819
   0.06999055  0.53266649  0.79258374
   0.06770168  0.72887472  0.12168198
   0.06928417  0.73737351  0.45755011
   0.06329390  0.73676041  0.78904866
   0.06616073  0.93009847  0.13053110
   0.07175593  0.93718891  0.46032812
   0.06840855  0.93639337  0.80188328
   0.26618417  0.13652100  0.12947523
   0.26806503  0.13814266  0.46310282
   0.27571951  0.14032014  0.79219122
   0.26774974  0.33854902  0.12445574
   0.26507999  0.34140751  0.45455281
   0.26303333  0.32552860  0.79424353
   0.26235963  0.53433691  0.12199100
   0.26097078  0.53454089  0.45879308
   0.27430612  0.53063364  0.80140556
   0.26586947  0.73423190  0.12589537
   0.26870870  0.73468381  0.45803234
   0.26006858  0.72390018  0.79298726
   0.27324366  0.93566687  0.13372324
   0.27375178  0.93571770  0.46011160
   0.26051051  0.92983215  0.79321572
   0.46406270  0.13835192  0.11748796
   0.46314226  0.14140314  0.45898593
   0.46736515  0.12655735  0.78712174
   0.46873826  0.34097252  0.12140746
   0.45890232  0.34339224  0.45489281
   0.46690938  0.32718326  0.78839007
   0.46735220  0.54228436  0.12222238
   0.45930695  0.54001761  0.45823263
   0.47129986  0.53280117  0.79309039
   0.47010963  0.73659098  0.12407724
   0.46752489  0.73814595  0.45735837
   0.46400283  0.73275427  0.79254930
   0.47209355  0.93787703  0.12282058
   0.47253546  0.93811398  0.46103325
   0.46326146  0.93414507  0.79029249
   0.66193236  0.13365417  0.13322390
   0.66789494  0.13549518  0.45621272
   0.67023094  0.12900393  0.78348669
   0.67099081  0.34061601  0.12061968
   0.66592528  0.33836289  0.45751215
   0.67156386  0.33197020  0.79313945
   0.66926053  0.53213092  0.12497994
   0.66040746  0.52994012  0.45453842
   0.65877161  0.52850981  0.79743465
   0.67478504  0.73453268  0.11889464
   0.66220414  0.72679406  0.45948463
   0.66314321  0.72240269  0.79438381
   0.66676715  0.93354106  0.12402604
   0.66556806  0.92989130  0.45952310
   0.66502520  0.92947624  0.79529466
   0.86527051  0.12899347  0.12465458
   0.86699762  0.13234912  0.45844685
   0.86806499  0.13511493  0.79643884
   0.86463005  0.32460156  0.13056318
   0.86362379  0.32758319  0.45875150
   0.86504556  0.33399847  0.79144943
   0.86671655  0.53236874  0.12796849
   0.86259153  0.53049202  0.46359302
   0.86644195  0.52946590  0.79037720
   0.87040271  0.73415731  0.12702849
   0.86357872  0.73091465  0.46065738
   0.86324911  0.73087281  0.79564496
   0.86823377  0.93045211  0.12303448
   0.86642819  0.93020182  0.45796956
   0.86312467  0.93334398  0.78350922
   0.13430653  0.06537431  0.29748489
   0.13529423  0.06138219  0.63205599
   0.13843928  0.06527269  0.95807709
   0.12841537  0.26612067  0.28948548
   0.13382670  0.26401939  0.62234710
   0.13354125  0.26630226  0.95574699
   0.12689149  0.46691299  0.29248857
   0.14351822  0.46657732  0.62661107
   0.13775446  0.46293017  0.95972815
   0.13309705  0.66339969  0.29440878
   0.13592248  0.66592779  0.62583235
   0.13263724  0.66443562  0.95692670
   0.13679980  0.86399552  0.29090159
   0.13564451  0.86857523  0.62248140
   0.13781180  0.86606171  0.96886963
   0.33117305  0.07311629  0.29546485
   0.33238850  0.06644667  0.63288345
   0.33046499  0.06238159  0.95892644
   0.32616072  0.27514168  0.28800620
   0.33147825  0.27116738  0.62185421
   0.33276919  0.26258596  0.96336001
   0.33056000  0.47811461  0.28990850
   0.33369983  0.46274137  0.62621834
   0.33744492  0.45938461  0.96023803
   0.33571176  0.67689218  0.28640294
   0.33554209  0.65897447  0.62419440
   0.33399812  0.66037544  0.96404768
   0.33687449  0.87100368  0.29081920
   0.33477973  0.86122448  0.62914714
   0.33652682  0.86323372  0.95793104
   0.53166386  0.07307370  0.29284318
   0.53478219  0.06565223  0.61560287
   0.53640821  0.06926640  0.95402103
   0.52813067  0.27693452  0.28955288
   0.53373852  0.27074767  0.62160324
   0.53629054  0.26559963  0.95143660
   0.52841799  0.48243772  0.28969134
   0.53291697  0.47171341  0.62331622
   0.53115959  0.46455128  0.96074400
   0.53735332  0.68419300  0.28803135
   0.53336500  0.66337099  0.62099070
   0.53365087  0.66315076  0.95936497
   0.53334826  0.87663249  0.29174645
   0.53442383  0.86143334  0.62615909
   0.53412481  0.86365163  0.96009134
   0.73788661  0.06944627  0.29351198
   0.73745625  0.06202596  0.62413147
   0.72903899  0.06367945  0.96448448
   0.72753473  0.26781291  0.29262795
   0.73026494  0.26721037  0.62569242
   0.73270000  0.26589525  0.96035422
   0.72602504  0.47365208  0.29290820
   0.73116746  0.47019018  0.62954395
   0.73712604  0.46915048  0.95763665
   0.73177686  0.67382109  0.28933017
   0.73132082  0.66023057  0.62372785
   0.73735349  0.66049239  0.96193378
   0.73549258  0.87490059  0.29004896
   0.72959316  0.85687380  0.62594231
   0.72891929  0.85857053  0.95616403
   0.93744036  0.07235528  0.29101599
   0.93082575  0.06193392  0.62321469
   0.93614157  0.06511411  0.95368888
   0.93425452  0.27099939  0.29541820
   0.93610346  0.26547972  0.62974020
   0.93351561  0.26599260  0.96272837
   0.92738837  0.46532126  0.29231957
   0.93906864  0.46714923  0.62450438
   0.93201999  0.46246822  0.96243488
   0.92840187  0.65785681  0.29370371
   0.93335539  0.66354059  0.62546865
   0.93210639  0.66329832  0.95447574
   0.93457655  0.86455659  0.29672128
   0.93292433  0.86105929  0.62957241
   0.93035586  0.86304610  0.95478919
 
 position of ions in cartesian coordinates  (Angst):
   1.64088528  0.91115522  5.27321853
   1.54928597  0.85967292 10.36726553
   1.64841408  0.84617080 15.62621771
   3.17193452  3.71923036  5.26759774
   3.22948350  3.63367757 10.47788079
   3.17283569  3.68351591  0.07593007
   4.80775868  6.58524059  5.36137096
   4.89462707  6.39180892 10.50589613
   4.86707640  6.38564827 15.73141005
   6.40120456  9.23156675  5.17064449
   6.47244091  9.27211117 10.47260865
   6.36926341  9.29767341 15.71716062
   8.01084845 11.91574318  5.25630709
   8.02814205 11.98372881 10.62900104
   7.97740923 12.09981994  0.07212375
   3.29253990 -1.65500653  5.38368383
   3.31578534 -1.82018965 10.49810903
   3.20288590 -1.89049758  0.10601879
   4.81440891  1.10461977  5.16872767
   4.85848848  0.86461530 10.53723361
   4.76914885  0.90336395 15.67743202
   6.45014087  3.86636521  5.14271392
   6.41575787  3.54212428 10.64236924
   6.40563709  3.55662464 15.73117709
   8.11481121  6.57521662  5.23472112
   7.93196265  6.34040642 10.52441577
   8.00222326  6.44324160 15.71936837
   9.74739039  9.24529168  5.22248673
   9.63384134  9.23584630 10.45503486
   9.71163533  9.17613372  0.13685108
   4.89070943 -4.49754653  5.26137115
   4.86534685 -4.69635668 10.38266755
   4.82816633 -4.65357632 15.54442912
   6.44524682 -1.57926825  5.18741875
   6.45231371 -1.73709894 10.52766270
   6.42600853 -1.87760042 15.63267516
   8.19498488  1.18084690  5.27551334
   8.01152351  0.92063048 10.57461514
   8.05947853  0.92998393 15.68531284
   9.73787281  3.77664352  5.20097839
   9.65185163  3.62775054 10.43625316
   9.70675613  3.66388631 15.70502037
  11.30751612  6.60463108  5.27790927
  11.24296252  6.45344763 10.40021319
  11.27351164  6.45608088 15.70342705
   6.42172152 -7.41953025  5.13068873
   6.47724752 -7.54328020 10.32812449
   6.45646863 -7.40804211  0.12875484
   8.07196835 -4.51541674  5.26674197
   8.09208097 -4.59910997 10.51085048
   8.11287956 -4.61281012 15.65139562
   9.68150565 -1.57317450  5.23604451
   9.58920281 -1.77470362 10.59676867
   9.61511547 -1.92823357 15.69173736
  11.33467073  1.03653229  5.23160935
  11.15790722  0.79488440 10.46770302
  11.22874748  0.81932308 15.60224610
  12.89372569  3.80057970  5.23728535
  12.82432150  3.65003748 10.51734376
  12.83349954  3.69517408  0.00854478
   8.07692012-10.17058573  5.29030268
   8.06727544-10.21960302 10.54476779
   8.01965421-10.23104234  0.00154076
   9.65448546 -7.42276084  5.20300286
   9.66562493 -7.45893819 10.42900028
   9.61266078 -7.46052019  0.13001499
  11.10082961 -4.62945168  5.33178966
  11.22941642 -4.71121673 10.38976037
  11.29266073 -4.66549380  0.07412621
  12.88967146 -1.95620012  5.24604131
  12.70867216 -1.89455751 10.53889280
  12.87003613 -1.90271112  0.02160123
  14.58042362  0.94960475  5.21248902
  14.44599424  0.90001003 10.43730133
  14.46573335  0.92472675 15.64637721
   1.64296568 -0.97758246  2.70456425
   1.69289361 -0.92117056  7.92503302
   1.70359573 -0.90279969 13.12879134
   3.20261931  1.84196265  2.59109974
   3.27568491  1.88448458  7.83427228
   3.15402257  1.96099771 13.04042127
   4.78500782  4.65093887  2.63370385
   4.83319297  4.61596771  7.84802710
   4.87875820  4.63078245 13.12524060
   6.41603202  7.37938030  2.55127636
   6.42986413  7.44542092  7.82045219
   6.37476115  7.50276799 12.96641276
   8.04235063 10.15400219  2.62320274
   8.08554052 10.20854023  7.84167300
   8.08686629 10.22819634 13.33227213
   3.26916073 -3.69978187  2.66352840
   3.20603435 -3.70499061  7.95385622
   3.17458628 -3.75360313 13.08318909
   4.86642401 -0.87179247  2.59651119
   4.86286635 -0.75170060  7.86936008
   4.86129056 -0.99640377 13.20946689
   6.45999000  1.85453409  2.56174350
   6.39800530  1.96824902  7.97111257
   6.38109196  1.68162303 13.18142507
   8.16074383  4.65881576  2.53417771
   8.07166093  4.67061188  7.79447010
   8.00801132  4.62442960 13.22274775
   9.71834397  7.38890178  2.58415268
   9.68684356  7.37731418  7.88859717
   9.55945153  7.43000775 13.07294562
   4.83036782 -6.43351499  2.65043780
   4.94780880 -6.50486901  7.75559749
   4.91815679 -6.57429964 13.02863388
   6.46432513 -3.56904670  2.51517135
   6.43446319 -3.43595249  7.80473538
   6.43093254 -3.89542990 13.00171731
   8.15301620 -0.83236328  2.54257360
   8.07575513 -0.69923431  7.81823276
   7.85732342 -0.94653883 13.23059015
   9.80818781  1.89669136  2.56537067
   9.63331086  1.98624420  7.82692925
   9.68506462  1.89995985 13.13303253
  11.34190679  4.63330989  2.57386241
  11.30624564  4.64675854  7.82171825
  11.20983102  4.77375761 13.15698028
   6.46717575 -9.28100191  2.67469229
   6.42970734 -9.30298563  7.85414646
   6.43349639 -9.30300632 13.10149936
   8.04172906 -6.44239778  2.71331667
   8.01866884 -6.44443931  7.86252833
   7.93968676 -6.62565392 13.12843920
   9.68178207 -3.75503118  2.63943469
   9.65458558 -3.60196045  7.92039443
   9.70011071 -3.73731428 13.11280559
  11.25391687 -0.92766077  2.52227127
  11.18737522 -0.90504129  7.82696175
  11.22298042 -1.03719119 13.23455106
  12.87591751  1.81937782  2.53184521
  12.80467076  1.80642403  7.87066207
  12.82951171  1.69712226 13.02314537
   8.05720939-12.15004686  2.52060994
   8.03560003-12.09820231  7.81062987
   8.02489589-12.12138995 12.96025632
   9.54909222 -9.33504668  2.68652043
   9.58956983 -9.30557827  7.90688382
   9.71803534 -9.22168004 13.18349514
  11.24379136 -6.51559882  2.67295550
  11.20869835 -6.49997375  7.88934963
  11.32137585 -6.55228860 13.14875005
  12.86584877 -3.79800416  2.67657666
  12.92806173 -3.75145691  7.87280853
  12.81169966 -3.70394933 13.02971656
  14.46636961 -0.96245307  2.71704562
  14.46421637 -1.01375693  7.85799512
  14.55454297 -0.83752418 13.05717679
   1.66126629  0.85114100  1.95389535
   1.67073144  0.90955662  7.24053067
   1.60733609  0.91933749 12.39011374
   3.16446799  3.67038397  2.06054228
   3.16186563  3.78276833  7.24812653
   3.25422357  3.78828573 12.41443941
   4.77203867  6.51579535  1.99038369
   4.83707192  6.50995371  7.26349584
   4.85035900  6.44973328 12.47092106
   6.41107879  9.21679604  1.91460677
   6.49221565  9.31320967  7.19932912
   6.43906962  9.38816781 12.41529814
   8.01818396 12.04334949  2.05384338
   8.12028154 12.06419333  7.24303976
   8.08693790 12.09976618 12.61724464
   3.24108973 -1.80751406  2.03722993
   3.26927890 -1.81112739  7.28669833
   3.34840928 -1.88747711 12.46474501
   4.87967017  0.98694584  1.95825067
   4.88118898  1.06400980  7.15216816
   4.73691861  0.87118741 12.49703696
   6.41204679  3.79138053  1.91946906
   6.40251047  3.81358475  7.21888671
   6.47839034  3.57322181 12.60972809
   8.04910809  6.52900262  1.98090233
   8.07559590  6.49572315  7.20691670
   7.91926772  6.46584258 12.47727009
   9.72966489  9.23422284  2.10407014
   9.73416331  9.22784820  7.23963287
   9.58022480  9.33038749 12.48086484
   4.84841060 -4.54043159  1.84861591
   4.86555954 -4.48506639  7.22192106
   4.78006327 -4.75088508 12.38497909
   6.51679040 -1.78106459  1.91028728
   6.45710232 -1.61021974  7.15751776
   6.39109070 -1.94779296 12.40493564
   8.12585115  1.04455773  1.92310968
   8.04285703  1.12511040  7.21006810
   8.08129926  0.85733087 12.47889272
   9.71188001  3.71476625  1.95229490
   9.70359191  3.77247407  7.19631205
   9.63185131  3.74641148 12.47037892
  11.34785570  6.49305119  1.93252204
  11.35331925  6.49019411  7.25413452
  11.24673623  6.56414735 12.43486915
   6.40311548 -7.36423548  2.09621334
   6.46592091 -7.42169035  7.17828596
   6.43247808 -7.54474278 12.32778332
   8.14170953 -4.60544901  1.89789195
   8.08280682 -4.56624374  7.19873180
   8.07673729 -4.73396052 12.47966475
   9.66915148 -1.91159812  1.96649849
   9.58026697 -1.81872555  7.15194146
   9.55558943 -1.81586041 12.54724751
  11.34260255  0.83288368  1.87074926
  11.17906494  0.90038562  7.22976761
  11.15127964  0.82607896 12.49924410
  12.87974952  3.71884381  1.95148927
  12.84072432  3.68468129  7.23037287
  12.83301461  3.68646292 12.51357577
   8.00213052-10.26375389  1.96137912
   8.04303784-10.24105202  7.21343881
   8.07388828-10.21737560 12.53157896
   9.57128671 -7.52803616  2.05434802
   9.58718484 -7.47244469  7.21823227
   9.65025951 -7.40283484 12.45307295
  11.26025007 -4.66083365  2.01352175
  11.21194615 -4.62949217  7.29441123
  11.23467679 -4.69747138 12.43620186
  12.91397041 -1.89927291  1.99873129
  12.83295094 -1.84934879  7.24822030
  12.82996128 -1.84533731 12.51908748
  14.47635180  0.86732478  1.93588745
  14.45980542  0.88900571  7.20592871
  14.45850655  0.97885903 12.32813756
   1.60709008 -0.96092020  4.68078059
   1.58290946 -1.03033920  9.94509474
   1.63953344 -1.01994746 15.07487873
   3.17534137  1.91962065  4.55491373
   3.20198140  1.81489438  9.79233005
   3.21805706  1.85069697 15.03821569
   4.77911167  4.73992193  4.60216585
   4.91022673  4.50346496  9.85942150
   4.83448478  4.53297058 15.10085732
   6.41043792  7.39245379  4.63237939
   6.45352448  7.38830893  9.84716867
   6.41507435  7.41330451 15.05677777
   8.05469225 10.13715636  4.57719533
   8.08225280 10.21710274  9.79444296
   8.07946608 10.15185200 15.24469397
   3.25383990 -3.59732945  4.64899621
   3.20994297 -3.70724799  9.95811429
   3.16174490 -3.73710146 15.08824278
   4.83945833 -0.71120991  4.53163779
   4.85026884 -0.84073875  9.78457452
   4.79159276 -0.97835991 15.15800284
   6.50845016  2.05692002  4.56156956
   6.40999191  1.79884667  9.85324205
   6.41311715  1.69984636 15.10888006
   8.14973264  4.75607671  4.50641121
   8.00415995  4.50866780  9.82139630
   8.00300892  4.54972046 15.16882296
   9.72135641  7.44579538  4.57589884
   9.62579122  7.33867384  9.89932511
   9.65602303  7.34232826 15.07258054
   4.86710658 -6.39277915  4.60774543
   4.83247352 -6.53970471  9.68621276
   4.87464790 -6.51198972 15.01105852
   6.47940161 -3.50169294  4.55597411
   6.47474153 -3.66611171  9.78062566
   6.45384784 -3.77345108 14.97039378
   8.13566352 -0.64096978  4.55815267
   8.08556016 -0.85318347  9.80757843
   8.01377316 -0.92852605 15.11684111
   9.83136289  2.04695315  4.53203343
   9.63168188  1.81229049  9.77098757
   9.63221003  1.80523540 15.09514272
  11.34793791  4.78540333  4.59048868
  11.23426704  4.55853263  9.85230955
  11.24971372  4.59362406 15.10657173
   6.49765385 -9.31810547  4.61826858
   6.43446918 -9.41554579  9.82040612
   6.38003220 -9.27515886 15.17569577
   8.01085124 -6.40855526  4.60435874
   8.02797515 -6.45501412  9.84496674
   8.03698862 -6.50729170 15.11070816
   9.65535428 -3.51809847  4.60876836
   9.66887938 -3.63804315  9.90556869
   9.70846789 -3.73559975 15.06794848
  11.31266504 -0.80790985  4.55246967
  11.19961402 -0.99100525  9.81405515
  11.25027371 -1.07145133 15.13556165
  12.96091649  1.94335438  4.56377943
  12.76835123  1.77429815  9.84889860
  12.77658324  1.80734458 15.04477740
   8.12713422-12.05934684  4.57899526
   7.99002352-12.11241313  9.80598096
   8.05840174-12.14218410 15.00583218
   9.70023916 -9.24582396  4.64826194
   9.67069587 -9.34854272  9.90865665
   9.65399574 -9.30531843 15.14806419
  11.20893722 -6.44124941  4.59950643
  11.31765537 -6.57859113  9.82627350
  11.22325141 -6.54558623 15.14344616
  12.76667621 -3.77141927  4.62128518
  12.85228810 -3.76123946  9.84144577
  12.84028582 -3.74720543 15.01821284
  14.47995181 -0.97608605  4.66876516
  14.43850678 -1.00180663  9.90601633
  14.43382521 -0.93830568 15.02314490
 


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


 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   :     135936.40 KBytes
  max/ min on nodes  :       6983.51       4300.36


 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    68966. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7646. kBytes
   fftplans  :       5732. kBytes
   grid      :      15963. kBytes
   one-center:        105. kBytes
   wavefun   :       9520. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 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         1188 (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      0.0096: real time      0.0096


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


    POTLOK:  cpu time      0.1607: real time      0.1667
    SETDIJ:  cpu time      1.0117: real time      1.0212
     EDDAV:  cpu time      6.1865: real time      6.2729
       DOS:  cpu time      0.0019: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      7.3609: real time      7.4645

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8150785E+04  (-0.5376479E+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  =    -42635.98153863
  -Hartree energ DENC   =     -9442.47969030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.80843054
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.05423542
  eigenvalues    EBANDS =      4137.23494818
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8150.78458978 eV

  energy without entropy =     8150.83882520  energy(sigma->0) =     8150.81170749


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




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


     EDDAV:  cpu time      7.1856: real time      7.2506
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      7.1861: real time      7.2511

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.9264314E+04  (-0.8674902E+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  =    -42635.98153863
  -Hartree energ DENC   =     -9442.47969030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.80843054
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5127.13314304
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1113.52926603 eV

  energy without entropy =    -1113.52926603  energy(sigma->0) =    -1113.52926603


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




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


     EDDAV:  cpu time      7.1173: real time      7.1649
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.1179: real time      7.1655

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.9391259E+03  (-0.9241667E+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  =    -42635.98153863
  -Hartree energ DENC   =     -9442.47969030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.80843054
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6066.25901370
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2052.65513669 eV

  energy without entropy =    -2052.65513669  energy(sigma->0) =    -2052.65513669


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




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


     EDDAV:  cpu time      7.5253: real time      7.5797
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      7.5258: real time      7.5801

 eigenvalue-minimisations  :  4408
 total energy-change (2. order) :-0.2704277E+02  (-0.2684002E+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  =    -42635.98153863
  -Hartree energ DENC   =     -9442.47969030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.80843054
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6093.30178212
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2079.69790510 eV

  energy without entropy =    -2079.69790510  energy(sigma->0) =    -2079.69790510


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




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


     EDDAV:  cpu time      7.3704: real time      7.4231
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1403: real time      0.1410
    MIXING:  cpu time      0.0032: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time      7.5146: real time      7.5901

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.6351546E+00  (-0.6328782E+00)
 number of electron    1199.9999976 magnetization     140.3913961
 augmentation part       -0.2721677 magnetization     142.3697714

 Broyden mixing:
  rms(total) = 0.11924E+02    rms(broyden)= 0.11922E+02
  rms(prec ) = 0.13312E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =     -9442.47969030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.80843054
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6093.93693668
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2080.33305967 eV

  energy without entropy =    -2080.33305967  energy(sigma->0) =    -2080.33305967


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




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


    POTLOK:  cpu time      0.1484: real time      0.1495
    SETDIJ:  cpu time      1.0045: real time      1.0074
    EDDIAG:  cpu time      0.7640: real time      0.7772
  RMM-DIIS:  cpu time      3.4256: real time      3.4537
    ORTHCH:  cpu time      0.1786: real time      0.1796
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1426: real time      0.1435
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      5.6699: real time      5.7171

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3106238E+03  (-0.1097453E+03)
 number of electron    1199.9999982 magnetization     106.2827448
 augmentation part      -25.5043524 magnetization     104.9777541

 Broyden mixing:
  rms(total) = 0.49751E+01    rms(broyden)= 0.49739E+01
  rms(prec ) = 0.51096E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0526
  1.0526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11673.75570883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.56323480
  PAW double counting   =     67446.98429462   -64124.22367348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3693.90610864
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1769.70923125 eV

  energy without entropy =    -1769.70923125  energy(sigma->0) =    -1769.70923125


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




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


    POTLOK:  cpu time      0.1682: real time      0.1697
    SETDIJ:  cpu time      1.0014: real time      1.0051
    EDDIAG:  cpu time      0.7559: real time      0.7627
  RMM-DIIS:  cpu time      3.4693: real time      3.4926
    ORTHCH:  cpu time      0.1578: real time      0.1587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1411: real time      0.1419
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6977: real time      5.7346

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2280258E+02  (-0.1947099E+02)
 number of electron    1199.9999983 magnetization      59.6855260
 augmentation part      -31.9580427 magnetization      58.0566667

 Broyden mixing:
  rms(total) = 0.31938E+01    rms(broyden)= 0.31931E+01
  rms(prec ) = 0.32609E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3314
  1.2081  1.4546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11962.16687631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       301.11042662
  PAW double counting   =     92506.07986351   -89206.63304547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3426.53091337
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1792.51181474 eV

  energy without entropy =    -1792.51181474  energy(sigma->0) =    -1792.51181474


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




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


    POTLOK:  cpu time      0.1440: real time      0.1449
    SETDIJ:  cpu time      1.0041: real time      1.0071
    EDDIAG:  cpu time      0.7425: real time      0.7470
  RMM-DIIS:  cpu time      3.4540: real time      3.4821
    ORTHCH:  cpu time      0.1595: real time      0.1604
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1391: real time      0.1398
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6466: real time      5.6848

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1203174E+02  (-0.1919481E+01)
 number of electron    1199.9999982 magnetization      38.8488962
 augmentation part      -30.6637121 magnetization      37.7423184

 Broyden mixing:
  rms(total) = 0.13484E+01    rms(broyden)= 0.13484E+01
  rms(prec ) = 0.13643E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3904
  2.3772  1.1237  0.6703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11735.78799831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.20797029
  PAW double counting   =    120225.96471872  -116946.16928449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3628.38769331
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1804.54355683 eV

  energy without entropy =    -1804.54355683  energy(sigma->0) =    -1804.54355683


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




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


    POTLOK:  cpu time      0.1636: real time      0.1677
    SETDIJ:  cpu time      1.0007: real time      1.0032
    EDDIAG:  cpu time      0.7609: real time      0.7654
  RMM-DIIS:  cpu time      3.5269: real time      3.5504
    ORTHCH:  cpu time      0.1585: real time      0.1594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1400: real time      0.1408
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7547: real time      5.7909

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) :-0.2940156E+01  (-0.4902682E+00)
 number of electron    1199.9999982 magnetization      28.5202586
 augmentation part      -30.8049330 magnetization      27.4805651

 Broyden mixing:
  rms(total) = 0.76230E+00    rms(broyden)= 0.76230E+00
  rms(prec ) = 0.77848E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2871
  2.5612  0.9811  0.9811  0.6250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11764.55553884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.80122938
  PAW double counting   =    129336.87117051  -126065.17270581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3596.05659883
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.48371330 eV

  energy without entropy =    -1807.48371330  energy(sigma->0) =    -1807.48371330


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




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


    POTLOK:  cpu time      0.1437: real time      0.1450
    SETDIJ:  cpu time      0.9996: real time      1.0022
    EDDIAG:  cpu time      0.7617: real time      0.7666
  RMM-DIIS:  cpu time      3.6028: real time      3.6325
    ORTHCH:  cpu time      0.1989: real time      0.2018
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1438: real time      0.1448
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8547: real time      5.8970

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.1536537E+01  (-0.3537002E+00)
 number of electron    1199.9999983 magnetization       5.0702244
 augmentation part      -31.7765492 magnetization       4.1533481

 Broyden mixing:
  rms(total) = 0.52435E+00    rms(broyden)= 0.52433E+00
  rms(prec ) = 0.52503E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6228
  3.0357  2.4232  1.0196  1.0196  0.6161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11832.78831625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.72584010
  PAW double counting   =    130258.46291640  -126987.92589738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3533.12352375
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1809.02025060 eV

  energy without entropy =    -1809.02025060  energy(sigma->0) =    -1809.02025060


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




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


    POTLOK:  cpu time      0.1455: real time      0.1466
    SETDIJ:  cpu time      1.0161: real time      1.0188
    EDDIAG:  cpu time      0.7425: real time      0.7471
  RMM-DIIS:  cpu time      3.4497: real time      3.4788
    ORTHCH:  cpu time      0.1589: real time      0.1598
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1387: real time      0.1394
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6551: real time      5.6943

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.1982591E+01  (-0.2400443E+00)
 number of electron    1199.9999983 magnetization       0.9555756
 augmentation part      -32.0859068 magnetization       0.5247730

 Broyden mixing:
  rms(total) = 0.16957E+00    rms(broyden)= 0.16948E+00
  rms(prec ) = 0.17915E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6618
  4.2515  2.4047  0.9880  0.9880  0.7322  0.6063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11846.52464556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.02576216
  PAW double counting   =    126969.12718498  -123696.31980361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3522.94007003
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1811.00284179 eV

  energy without entropy =    -1811.00284179  energy(sigma->0) =    -1811.00284179


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




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


    POTLOK:  cpu time      0.1453: real time      0.1462
    SETDIJ:  cpu time      1.0144: real time      1.0171
    EDDIAG:  cpu time      0.7467: real time      0.7513
  RMM-DIIS:  cpu time      3.5596: real time      3.5963
    ORTHCH:  cpu time      0.1601: real time      0.1611
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1407: real time      0.1414
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7706: real time      5.8171

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) :-0.8036055E-01  (-0.5194225E-01)
 number of electron    1199.9999983 magnetization       0.3805564
 augmentation part      -32.0151011 magnetization       0.1039536

 Broyden mixing:
  rms(total) = 0.67480E-01    rms(broyden)= 0.67436E-01
  rms(prec ) = 0.71894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5555
  4.4361  2.4071  0.9845  0.9845  0.8161  0.6570  0.6036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11830.00933104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.75790660
  PAW double counting   =    127388.24021471  -124115.61325786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3538.08746502
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1811.08320233 eV

  energy without entropy =    -1811.08320233  energy(sigma->0) =    -1811.08320233


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




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


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      1.0111: real time      1.0138
    EDDIAG:  cpu time      0.7471: real time      0.7516
  RMM-DIIS:  cpu time      3.6191: real time      3.6482
    ORTHCH:  cpu time      0.1592: real time      0.1601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1407: real time      0.1415
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8263: real time      5.8655

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.1667738E-01  (-0.1703634E-01)
 number of electron    1199.9999983 magnetization       0.2365183
 augmentation part      -31.9867146 magnetization       0.0885460

 Broyden mixing:
  rms(total) = 0.42808E-01    rms(broyden)= 0.42781E-01
  rms(prec ) = 0.45516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4709
  4.4512  2.4224  1.0260  1.0260  0.8053  0.8053  0.5888  0.6423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11823.51193066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.16768538
  PAW double counting   =    127359.36731618  -124086.68617196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3544.06550892
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1811.09987971 eV

  energy without entropy =    -1811.09987971  energy(sigma->0) =    -1811.09987971


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




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


    POTLOK:  cpu time      0.1452: real time      0.1461
    SETDIJ:  cpu time      1.0036: real time      1.0063
    EDDIAG:  cpu time      0.7565: real time      0.7611
  RMM-DIIS:  cpu time      3.6434: real time      3.6739
    ORTHCH:  cpu time      0.1582: real time      0.1590
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1395: real time      0.1404
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.8506: real time      5.8912

 eigenvalue-minimisations  :  3554
 total energy-change (2. order) :-0.5691183E-02  (-0.5565646E-02)
 number of electron    1199.9999983 magnetization       0.0329486
 augmentation part      -31.9179284 magnetization      -0.0277527

 Broyden mixing:
  rms(total) = 0.21102E-01    rms(broyden)= 0.21078E-01
  rms(prec ) = 0.21729E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5359
  4.5065  2.4587  1.8193  1.0610  1.0610  1.0031  0.7308  0.6231  0.5593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11817.27401916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.58172816
  PAW double counting   =    127272.24499831  -123999.45321738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3549.83379111
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1811.10557089 eV

  energy without entropy =    -1811.10557089  energy(sigma->0) =    -1811.10557089


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




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


    POTLOK:  cpu time      0.1432: real time      0.1441
    SETDIJ:  cpu time      1.0163: real time      1.0188
    EDDIAG:  cpu time      0.7559: real time      0.7606
  RMM-DIIS:  cpu time      3.6726: real time      3.7047
    ORTHCH:  cpu time      0.1610: real time      0.1623
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1398: real time      0.1406
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.8930: real time      5.9352

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.1960481E-02  (-0.1604479E-02)
 number of electron    1199.9999983 magnetization       0.0177569
 augmentation part      -31.8832718 magnetization       0.0150118

 Broyden mixing:
  rms(total) = 0.18074E-01    rms(broyden)= 0.18062E-01
  rms(prec ) = 0.18900E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4856
  4.5172  2.2782  2.2782  1.0880  1.0880  0.8522  0.8522  0.7127  0.6236  0.5655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11815.75575489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.38722865
  PAW double counting   =    127297.96340186  -124025.15942068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3551.17171660
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1811.10753138 eV

  energy without entropy =    -1811.10753138  energy(sigma->0) =    -1811.10753138


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




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


    POTLOK:  cpu time      0.1749: real time      0.1798
    SETDIJ:  cpu time      1.0141: real time      1.0204
    EDDIAG:  cpu time      0.7603: real time      0.7649
  RMM-DIIS:  cpu time      3.3473: real time      3.3704
    ORTHCH:  cpu time      0.1586: real time      0.1595
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1413: real time      0.1420
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.6007: real time      5.6413

 eigenvalue-minimisations  :  3244
 total energy-change (2. order) :-0.2655366E-03  (-0.2298334E-03)
 number of electron    1199.9999983 magnetization       0.0055628
 augmentation part      -31.9023887 magnetization       0.0031857

 Broyden mixing:
  rms(total) = 0.37229E-02    rms(broyden)= 0.37196E-02
  rms(prec ) = 0.40357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4685
  4.5360  2.4825  2.4825  1.0908  1.0908  0.8743  0.8743  0.8630  0.6841  0.6166
  0.5581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11817.58814854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.54379969
  PAW double counting   =    127353.10639617  -124080.35062126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3549.44795325
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1811.10779691 eV

  energy without entropy =    -1811.10779691  energy(sigma->0) =    -1811.10779691


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




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


    POTLOK:  cpu time      0.1445: real time      0.1455
    SETDIJ:  cpu time      1.0170: real time      1.0196
    EDDIAG:  cpu time      0.7463: real time      0.7509
  RMM-DIIS:  cpu time      2.7624: real time      2.7875
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.8290: real time      4.8632

 eigenvalue-minimisations  :  2588
 total energy-change (2. order) :-0.3853221E-04  (-0.5980183E-04)
 number of electron    1199.9999983 magnetization       0.0055628
 augmentation part      -31.9023887 magnetization       0.0031857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42635.98153863
  -Hartree energ DENC   =    -11817.96689858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56917382
  PAW double counting   =    127345.61584619  -124072.85367120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3549.10101595
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1811.10783544 eV

  energy without entropy =    -1811.10783544  energy(sigma->0) =    -1811.10783544


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.0605       2 -13.0864       3 -13.1955       4 -13.1048       5 -13.0800
       6 -13.2397       7 -13.1262       8 -13.2934       9 -13.1288      10 -13.2504
      11 -13.1150      12 -13.0000      13 -13.1336      14 -13.0758      15 -13.3578
      16 -13.2309      17 -13.1855      18 -13.1597      19 -13.1751      20 -13.2643
      21 -13.2722      22 -12.9903      23 -13.1747      24 -13.1098      25 -13.1312
      26 -13.1178      27 -13.1650      28 -13.1950      29 -13.1129      30 -13.2647
      31 -12.9672      32 -13.0515      33 -12.9916      34 -13.2039      35 -13.3137
      36 -13.3288      37 -13.2269      38 -13.1940      39 -13.1811      40 -13.1311
      41 -12.9386      42 -13.2827      43 -13.1210      44 -13.0342      45 -13.2026
      46 -13.3207      47 -13.2342      48 -13.1373      49 -12.9649      50 -13.0554
      51 -13.0720      52 -12.8959      53 -13.1156      54 -13.2707      55 -13.0627
      56 -13.1098      57 -13.2326      58 -13.1076      59 -13.0327      60 -13.1333
      61 -13.1996      62 -13.1755      63 -13.2081      64 -13.1813      65 -13.1715
      66 -13.0795      67 -13.1206      68 -13.1195      69 -13.1315      70 -13.1376
      71 -13.0655      72 -13.1637      73 -13.0683      74 -12.9082      75 -13.1442
      76 -13.0854      77 -13.1406      78 -13.1868      79 -13.0203      80 -13.1090
      81 -13.3027      82 -13.0185      83 -13.0505      84 -13.2565      85 -13.1693
      86 -13.2859      87 -13.1659      88 -13.2768      89 -13.0193      90 -13.1354
      91 -13.0760      92 -13.1588      93 -13.1298      94 -13.2061      95 -13.2712
      96 -13.2577      97 -13.0098      98 -13.2713      99 -13.3180     100 -13.1040
     101 -13.1198     102 -13.1666     103 -13.2149     104 -13.1649     105 -13.2411
     106 -13.1542     107 -13.0075     108 -13.0150     109 -13.0274     110 -13.1033
     111 -13.1416     112 -13.1437     113 -13.2587     114 -13.3037     115 -13.2807
     116 -13.0668     117 -13.1824     118 -13.1696     119 -13.0492     120 -13.0730
     121 -13.3965     122 -13.3230     123 -13.0829     124 -13.1117     125 -13.0761
     126 -13.1426     127 -12.8731     128 -13.0911     129 -13.1014     130 -12.9951
     131 -13.1290     132 -13.0812     133 -13.1627     134 -13.1278     135 -13.2034
     136 -13.1982     137 -13.1623     138 -13.1620     139 -13.1839     140 -13.1064
     141 -13.1712     142 -13.2475     143 -13.1973     144 -13.1244     145 -13.1843
     146 -13.1728     147 -12.9902     148 -13.0424     149 -13.0393     150 -13.3064
     151 -64.4368     152 -64.5506     153 -64.5280     154 -64.4866     155 -64.4944
     156 -64.6376     157 -64.4845     158 -64.6057     159 -64.7839     160 -64.5456
     161 -64.6300     162 -64.4670     163 -64.5268     164 -64.3369     165 -64.4955
     166 -64.5882     167 -64.6471     168 -64.4169     169 -64.4995     170 -64.6693
     171 -64.7130     172 -64.2250     173 -64.3572     174 -64.6081     175 -64.5616
     176 -64.6016     177 -64.6305     178 -64.6646     179 -64.4828     180 -64.4150
     181 -64.2947     182 -64.2827     183 -64.4184     184 -64.4788     185 -64.6158
     186 -64.7813     187 -64.4267     188 -64.6594     189 -64.6324     190 -64.6598
     191 -64.6921     192 -64.3801     193 -64.5812     194 -64.5165     195 -64.3499
     196 -64.6211     197 -64.6011     198 -64.6726     199 -64.3372     200 -64.2401
     201 -64.3999     202 -64.4163     203 -64.5076     204 -64.4049     205 -64.6111
     206 -64.5433     207 -64.5180     208 -64.5950     209 -64.5248     210 -64.1402
     211 -64.6753     212 -64.6489     213 -64.4428     214 -64.5872     215 -64.4147
     216 -64.2325     217 -64.6117     218 -64.5628     219 -64.3803     220 -64.4001
     221 -64.4366     222 -64.4594     223 -64.4702     224 -64.3336     225 -64.8511
     226 -64.3575     227 -64.4259     228 -64.5497     229 -64.5833     230 -64.4468
     231 -64.6750     232 -64.2958     233 -64.4319     234 -64.5459     235 -64.5115
     236 -64.5540     237 -64.2870     238 -64.6473     239 -64.4233     240 -64.5104
     241 -64.2544     242 -64.4542     243 -64.4444     244 -64.6966     245 -64.8488
     246 -64.7884     247 -64.2518     248 -64.8479     249 -64.7904     250 -64.3433
     251 -64.2973     252 -64.5721     253 -64.6316     254 -64.4112     255 -64.5457
     256 -64.6312     257 -64.3530     258 -64.3919     259 -64.2524     260 -64.2785
     261 -64.5591     262 -64.3895     263 -64.5832     264 -64.8728     265 -64.7330
     266 -64.4316     267 -64.7508     268 -64.4397     269 -64.3666     270 -64.7015
     271 -64.7878     272 -64.6342     273 -64.4308     274 -64.5585     275 -64.5237
     276 -64.4511     277 -64.2179     278 -64.5173     279 -64.5936     280 -64.2286
     281 -64.5969     282 -64.7437     283 -64.2940     284 -64.3300     285 -64.4791
     286 -64.3815     287 -64.4176     288 -64.4304     289 -64.6267     290 -64.5716
     291 -64.5909     292 -64.6180     293 -64.5651     294 -64.2933     295 -64.6072
     296 -64.3645     297 -64.4548     298 -64.4905     299 -64.1404     300 -64.5504
 
 
 
 E-fermi :   3.1142     XC(G=0): -10.7324     alpha+bet :-10.7496

 Fermi energy:         3.1142275436

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0053      1.00000
      2     -12.6762      1.00000
      3     -12.6448      1.00000
      4     -12.5319      1.00000
      5     -12.4947      1.00000
      6     -12.4559      1.00000
      7     -12.4454      1.00000
      8     -12.4086      1.00000
      9     -12.3664      1.00000
     10     -12.2472      1.00000
     11     -12.1925      1.00000
     12     -12.1516      1.00000
     13     -12.1187      1.00000
     14     -12.0792      1.00000
     15     -12.0648      1.00000
     16     -12.0356      1.00000
     17     -12.0178      1.00000
     18     -12.0037      1.00000
     19     -11.9864      1.00000
     20     -11.9546      1.00000
     21     -11.9111      1.00000
     22     -11.6447      1.00000
     23     -11.6340      1.00000
     24     -11.6157      1.00000
     25     -11.5680      1.00000
     26     -11.5603      1.00000
     27     -11.5407      1.00000
     28     -11.4981      1.00000
     29     -11.4595      1.00000
     30     -11.4093      1.00000
     31     -11.3827      1.00000
     32     -11.3557      1.00000
     33     -11.3490      1.00000
     34     -11.3159      1.00000
     35     -11.3100      1.00000
     36     -11.2907      1.00000
     37     -11.2697      1.00000
     38     -11.2652      1.00000
     39     -11.2463      1.00000
     40     -11.2303      1.00000
     41     -11.2055      1.00000
     42     -11.1841      1.00000
     43     -11.1768      1.00000
     44     -11.1571      1.00000
     45     -11.1511      1.00000
     46     -11.1428      1.00000
     47     -11.1345      1.00000
     48     -11.1206      1.00000
     49     -11.1158      1.00000
     50     -11.1004      1.00000
     51     -11.0865      1.00000
     52     -11.0787      1.00000
     53     -11.0711      1.00000
     54     -11.0581      1.00000
     55     -11.0457      1.00000
     56     -11.0135      1.00000
     57     -11.0096      1.00000
     58     -10.9832      1.00000
     59     -10.9782      1.00000
     60     -10.9655      1.00000
     61     -10.9477      1.00000
     62     -10.9382      1.00000
     63     -10.9154      1.00000
     64     -10.8983      1.00000
     65     -10.8852      1.00000
     66     -10.8730      1.00000
     67     -10.8616      1.00000
     68     -10.8423      1.00000
     69     -10.8395      1.00000
     70     -10.8271      1.00000
     71     -10.7864      1.00000
     72     -10.7425      1.00000
     73     -10.6837      1.00000
     74     -10.6721      1.00000
     75     -10.6290      1.00000
     76     -10.6153      1.00000
     77     -10.5983      1.00000
     78     -10.5843      1.00000
     79     -10.5657      1.00000
     80     -10.5453      1.00000
     81     -10.5352      1.00000
     82     -10.5275      1.00000
     83     -10.5130      1.00000
     84     -10.5107      1.00000
     85     -10.4952      1.00000
     86     -10.4882      1.00000
     87     -10.4712      1.00000
     88     -10.4635      1.00000
     89     -10.4577      1.00000
     90     -10.4430      1.00000
     91     -10.4323      1.00000
     92     -10.4230      1.00000
     93     -10.4174      1.00000
     94     -10.4115      1.00000
     95     -10.4003      1.00000
     96     -10.3950      1.00000
     97     -10.3937      1.00000
     98     -10.3749      1.00000
     99     -10.3634      1.00000
    100     -10.3563      1.00000
    101     -10.3521      1.00000
    102     -10.3376      1.00000
    103     -10.3230      1.00000
    104     -10.3166      1.00000
    105     -10.3056      1.00000
    106     -10.3016      1.00000
    107     -10.2952      1.00000
    108     -10.2857      1.00000
    109     -10.2742      1.00000
    110     -10.2571      1.00000
    111     -10.2488      1.00000
    112     -10.2459      1.00000
    113     -10.2405      1.00000
    114     -10.2336      1.00000
    115     -10.2148      1.00000
    116     -10.1977      1.00000
    117     -10.1844      1.00000
    118     -10.1781      1.00000
    119     -10.1621      1.00000
    120     -10.1547      1.00000
    121     -10.1365      1.00000
    122     -10.1238      1.00000
    123     -10.1176      1.00000
    124     -10.0922      1.00000
    125     -10.0872      1.00000
    126     -10.0680      1.00000
    127     -10.0493      1.00000
    128     -10.0469      1.00000
    129     -10.0380      1.00000
    130     -10.0223      1.00000
    131      -9.9966      1.00000
    132      -9.9891      1.00000
    133      -9.9748      1.00000
    134      -9.9649      1.00000
    135      -9.9558      1.00000
    136      -9.9481      1.00000
    137      -9.9333      1.00000
    138      -9.9164      1.00000
    139      -9.8990      1.00000
    140      -9.8921      1.00000
    141      -9.8829      1.00000
    142      -9.8622      1.00000
    143      -9.8562      1.00000
    144      -9.8435      1.00000
    145      -9.8176      1.00000
    146      -9.7947      1.00000
    147      -9.7645      1.00000
    148      -9.7465      1.00000
    149      -9.7176      1.00000
    150      -9.7004      1.00000
    151      -4.1408      1.00000
    152      -3.7987      1.00000
    153      -3.7559      1.00000
    154      -3.7182      1.00000
    155      -3.6990      1.00000
    156      -3.6685      1.00000
    157      -3.6348      1.00000
    158      -3.6154      1.00000
    159      -3.6102      1.00000
    160      -3.6000      1.00000
    161      -3.5951      1.00000
    162      -3.5837      1.00000
    163      -3.5722      1.00000
    164      -3.5640      1.00000
    165      -3.5577      1.00000
    166      -3.5453      1.00000
    167      -3.5298      1.00000
    168      -3.5170      1.00000
    169      -3.5157      1.00000
    170      -3.5054      1.00000
    171      -3.5022      1.00000
    172      -3.4946      1.00000
    173      -3.4897      1.00000
    174      -3.4683      1.00000
    175      -3.4636      1.00000
    176      -3.4494      1.00000
    177      -3.4372      1.00000
    178      -3.4222      1.00000
    179      -3.4168      1.00000
    180      -3.3995      1.00000
    181      -3.3876      1.00000
    182      -3.3529      1.00000
    183      -3.3372      1.00000
    184      -3.3284      1.00000
    185      -3.3070      1.00000
    186      -3.2798      1.00000
    187      -3.2703      1.00000
    188      -3.2321      1.00000
    189      -3.2081      1.00000
    190      -3.1877      1.00000
    191      -3.1839      1.00000
    192      -3.1636      1.00000
    193      -3.1532      1.00000
    194      -3.1390      1.00000
    195      -3.1353      1.00000
    196      -3.1274      1.00000
    197      -3.1097      1.00000
    198      -3.1008      1.00000
    199      -3.0820      1.00000
    200      -3.0807      1.00000
    201      -3.0562      1.00000
    202      -3.0435      1.00000
    203      -3.0370      1.00000
    204      -3.0191      1.00000
    205      -3.0130      1.00000
    206      -2.9837      1.00000
    207      -2.9712      1.00000
    208      -2.9622      1.00000
    209      -2.9526      1.00000
    210      -2.9455      1.00000
    211      -2.9248      1.00000
    212      -2.9127      1.00000
    213      -2.9088      1.00000
    214      -2.9062      1.00000
    215      -2.8928      1.00000
    216      -2.8875      1.00000
    217      -2.8683      1.00000
    218      -2.8584      1.00000
    219      -2.8530      1.00000
    220      -2.8456      1.00000
    221      -2.8373      1.00000
    222      -2.8333      1.00000
    223      -2.8208      1.00000
    224      -2.8160      1.00000
    225      -2.8035      1.00000
    226      -2.7918      1.00000
    227      -2.7845      1.00000
    228      -2.7714      1.00000
    229      -2.7579      1.00000
    230      -2.7497      1.00000
    231      -2.7357      1.00000
    232      -2.7257      1.00000
    233      -2.7078      1.00000
    234      -2.6855      1.00000
    235      -2.6649      1.00000
    236      -2.6005      1.00000
    237      -2.5324      1.00000
    238      -2.5120      1.00000
    239      -2.4761      1.00000
    240      -2.4442      1.00000
    241      -2.4216      1.00000
    242      -2.4197      1.00000
    243      -2.4153      1.00000
    244      -2.3871      1.00000
    245      -2.3759      1.00000
    246      -2.3666      1.00000
    247      -2.3574      1.00000
    248      -2.3488      1.00000
    249      -2.3287      1.00000
    250      -2.3279      1.00000
    251      -2.3021      1.00000
    252      -2.2950      1.00000
    253      -2.2893      1.00000
    254      -2.2752      1.00000
    255      -2.2543      1.00000
    256      -2.2029      1.00000
    257      -2.1996      1.00000
    258      -2.1873      1.00000
    259      -2.1649      1.00000
    260      -2.1546      1.00000
    261      -2.1495      1.00000
    262      -2.1372      1.00000
    263      -2.1270      1.00000
    264      -2.1092      1.00000
    265      -2.0974      1.00000
    266      -2.0860      1.00000
    267      -2.0787      1.00000
    268      -2.0745      1.00000
    269      -2.0535      1.00000
    270      -2.0387      1.00000
    271      -2.0316      1.00000
    272      -2.0190      1.00000
    273      -2.0055      1.00000
    274      -1.6983      1.00000
    275      -1.6744      1.00000
    276      -1.6455      1.00000
    277      -1.6355      1.00000
    278      -1.6147      1.00000
    279      -1.6026      1.00000
    280      -1.5791      1.00000
    281      -1.5583      1.00000
    282      -1.5516      1.00000
    283      -1.5353      1.00000
    284      -1.5153      1.00000
    285      -1.5045      1.00000
    286      -1.4914      1.00000
    287      -1.4887      1.00000
    288      -1.4709      1.00000
    289      -1.4693      1.00000
    290      -1.4487      1.00000
    291      -1.4413      1.00000
    292      -1.4287      1.00000
    293      -1.4034      1.00000
    294      -1.3973      1.00000
    295      -1.3875      1.00000
    296      -1.3619      1.00000
    297      -1.3537      1.00000
    298      -1.2245      1.00000
    299      -1.1903      1.00000
    300      -1.1504      1.00000
    301      -1.1412      1.00000
    302      -1.1397      1.00000
    303      -1.1175      1.00000
    304      -1.1042      1.00000
    305      -1.0974      1.00000
    306      -1.0854      1.00000
    307      -1.0743      1.00000
    308      -1.0580      1.00000
    309      -1.0375      1.00000
    310      -0.7764      1.00000
    311      -0.7298      1.00000
    312      -0.7108      1.00000
    313      -0.7000      1.00000
    314      -0.6731      1.00000
    315      -0.6602      1.00000
    316      -0.6505      1.00000
    317      -0.6406      1.00000
    318      -0.6381      1.00000
    319      -0.6233      1.00000
    320      -0.6130      1.00000
    321      -0.6009      1.00000
    322      -0.5959      1.00000
    323      -0.5879      1.00000
    324      -0.5865      1.00000
    325      -0.5672      1.00000
    326      -0.5540      1.00000
    327      -0.5407      1.00000
    328      -0.4816      1.00000
    329      -0.4710      1.00000
    330      -0.4425      1.00000
    331      -0.4385      1.00000
    332      -0.4119      1.00000
    333      -0.3957      1.00000
    334      -0.3279      1.00000
    335      -0.3100      1.00000
    336      -0.2927      1.00000
    337      -0.2756      1.00000
    338      -0.2711      1.00000
    339      -0.2574      1.00000
    340      -0.2489      1.00000
    341      -0.2457      1.00000
    342      -0.2361      1.00000
    343      -0.2219      1.00000
    344      -0.2175      1.00000
    345      -0.2103      1.00000
    346      -0.2031      1.00000
    347      -0.1922      1.00000
    348      -0.1870      1.00000
    349      -0.1773      1.00000
    350      -0.1696      1.00000
    351      -0.1649      1.00000
    352      -0.1610      1.00000
    353      -0.1499      1.00000
    354      -0.1476      1.00000
    355      -0.1433      1.00000
    356      -0.1384      1.00000
    357      -0.1282      1.00000
    358      -0.1209      1.00000
    359      -0.1117      1.00000
    360      -0.1102      1.00000
    361      -0.1057      1.00000
    362      -0.0993      1.00000
    363      -0.0871      1.00000
    364      -0.0799      1.00000
    365      -0.0773      1.00000
    366      -0.0717      1.00000
    367      -0.0629      1.00000
    368      -0.0601      1.00000
    369      -0.0524      1.00000
    370      -0.0475      1.00000
    371      -0.0430      1.00000
    372      -0.0391      1.00000
    373      -0.0340      1.00000
    374      -0.0300      1.00000
    375      -0.0217      1.00000
    376      -0.0161      1.00000
    377      -0.0033      1.00000
    378       0.0045      1.00000
    379       0.0134      1.00000
    380       0.0173      1.00000
    381       0.0261      1.00000
    382       0.0312      1.00000
    383       0.0419      1.00000
    384       0.0522      1.00000
    385       0.0577      1.00000
    386       0.0725      1.00000
    387       0.0911      1.00000
    388       0.1782      1.00000
    389       0.1983      1.00000
    390       0.2056      1.00000
    391       0.2203      1.00000
    392       0.2339      1.00000
    393       0.2416      1.00000
    394       0.2497      1.00000
    395       0.2629      1.00000
    396       0.2742      1.00000
    397       0.2789      1.00000
    398       0.2856      1.00000
    399       0.2935      1.00000
    400       0.3028      1.00000
    401       0.3143      1.00000
    402       0.3201      1.00000
    403       0.3266      1.00000
    404       0.3337      1.00000
    405       0.3502      1.00000
    406       0.3601      1.00000
    407       0.3782      1.00000
    408       0.3872      1.00000
    409       0.3937      1.00000
    410       0.4102      1.00000
    411       0.4331      1.00000
    412       0.4541      1.00000
    413       0.4683      1.00000
    414       0.4784      1.00000
    415       0.4910      1.00000
    416       0.5063      1.00000
    417       0.5110      1.00000
    418       0.5159      1.00000
    419       0.5234      1.00000
    420       0.5292      1.00000
    421       0.5409      1.00000
    422       0.5446      1.00000
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    424       0.5732      1.00000
    425       0.5814      1.00000
    426       0.5853      1.00000
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    843      10.8866      0.00000
    844      10.9395      0.00000
 Fermi energy:         3.1142275436

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0052      1.00000
      2     -12.6761      1.00000
      3     -12.6448      1.00000
      4     -12.5318      1.00000
      5     -12.4946      1.00000
      6     -12.4558      1.00000
      7     -12.4454      1.00000
      8     -12.4085      1.00000
      9     -12.3664      1.00000
     10     -12.2472      1.00000
     11     -12.1925      1.00000
     12     -12.1515      1.00000
     13     -12.1187      1.00000
     14     -12.0792      1.00000
     15     -12.0647      1.00000
     16     -12.0356      1.00000
     17     -12.0178      1.00000
     18     -12.0036      1.00000
     19     -11.9863      1.00000
     20     -11.9546      1.00000
     21     -11.9110      1.00000
     22     -11.6447      1.00000
     23     -11.6339      1.00000
     24     -11.6157      1.00000
     25     -11.5680      1.00000
     26     -11.5602      1.00000
     27     -11.5406      1.00000
     28     -11.4981      1.00000
     29     -11.4594      1.00000
     30     -11.4093      1.00000
     31     -11.3826      1.00000
     32     -11.3556      1.00000
     33     -11.3489      1.00000
     34     -11.3159      1.00000
     35     -11.3099      1.00000
     36     -11.2906      1.00000
     37     -11.2697      1.00000
     38     -11.2651      1.00000
     39     -11.2463      1.00000
     40     -11.2303      1.00000
     41     -11.2055      1.00000
     42     -11.1840      1.00000
     43     -11.1767      1.00000
     44     -11.1570      1.00000
     45     -11.1511      1.00000
     46     -11.1428      1.00000
     47     -11.1345      1.00000
     48     -11.1205      1.00000
     49     -11.1158      1.00000
     50     -11.1003      1.00000
     51     -11.0865      1.00000
     52     -11.0786      1.00000
     53     -11.0711      1.00000
     54     -11.0581      1.00000
     55     -11.0456      1.00000
     56     -11.0134      1.00000
     57     -11.0096      1.00000
     58     -10.9832      1.00000
     59     -10.9781      1.00000
     60     -10.9655      1.00000
     61     -10.9477      1.00000
     62     -10.9381      1.00000
     63     -10.9153      1.00000
     64     -10.8983      1.00000
     65     -10.8851      1.00000
     66     -10.8729      1.00000
     67     -10.8616      1.00000
     68     -10.8422      1.00000
     69     -10.8395      1.00000
     70     -10.8270      1.00000
     71     -10.7863      1.00000
     72     -10.7425      1.00000
     73     -10.6836      1.00000
     74     -10.6721      1.00000
     75     -10.6289      1.00000
     76     -10.6153      1.00000
     77     -10.5983      1.00000
     78     -10.5842      1.00000
     79     -10.5657      1.00000
     80     -10.5452      1.00000
     81     -10.5351      1.00000
     82     -10.5274      1.00000
     83     -10.5129      1.00000
     84     -10.5107      1.00000
     85     -10.4951      1.00000
     86     -10.4881      1.00000
     87     -10.4711      1.00000
     88     -10.4634      1.00000
     89     -10.4576      1.00000
     90     -10.4430      1.00000
     91     -10.4322      1.00000
     92     -10.4229      1.00000
     93     -10.4174      1.00000
     94     -10.4114      1.00000
     95     -10.4002      1.00000
     96     -10.3949      1.00000
     97     -10.3936      1.00000
     98     -10.3748      1.00000
     99     -10.3633      1.00000
    100     -10.3562      1.00000
    101     -10.3520      1.00000
    102     -10.3375      1.00000
    103     -10.3229      1.00000
    104     -10.3166      1.00000
    105     -10.3055      1.00000
    106     -10.3015      1.00000
    107     -10.2951      1.00000
    108     -10.2856      1.00000
    109     -10.2741      1.00000
    110     -10.2570      1.00000
    111     -10.2487      1.00000
    112     -10.2458      1.00000
    113     -10.2404      1.00000
    114     -10.2335      1.00000
    115     -10.2147      1.00000
    116     -10.1977      1.00000
    117     -10.1843      1.00000
    118     -10.1780      1.00000
    119     -10.1621      1.00000
    120     -10.1546      1.00000
    121     -10.1364      1.00000
    122     -10.1237      1.00000
    123     -10.1175      1.00000
    124     -10.0921      1.00000
    125     -10.0871      1.00000
    126     -10.0679      1.00000
    127     -10.0492      1.00000
    128     -10.0469      1.00000
    129     -10.0379      1.00000
    130     -10.0223      1.00000
    131      -9.9965      1.00000
    132      -9.9890      1.00000
    133      -9.9747      1.00000
    134      -9.9648      1.00000
    135      -9.9557      1.00000
    136      -9.9480      1.00000
    137      -9.9332      1.00000
    138      -9.9164      1.00000
    139      -9.8989      1.00000
    140      -9.8920      1.00000
    141      -9.8828      1.00000
    142      -9.8621      1.00000
    143      -9.8562      1.00000
    144      -9.8434      1.00000
    145      -9.8175      1.00000
    146      -9.7946      1.00000
    147      -9.7644      1.00000
    148      -9.7464      1.00000
    149      -9.7175      1.00000
    150      -9.7003      1.00000
    151      -4.1407      1.00000
    152      -3.7987      1.00000
    153      -3.7559      1.00000
    154      -3.7182      1.00000
    155      -3.6990      1.00000
    156      -3.6685      1.00000
    157      -3.6348      1.00000
    158      -3.6153      1.00000
    159      -3.6102      1.00000
    160      -3.6000      1.00000
    161      -3.5951      1.00000
    162      -3.5837      1.00000
    163      -3.5722      1.00000
    164      -3.5640      1.00000
    165      -3.5577      1.00000
    166      -3.5453      1.00000
    167      -3.5298      1.00000
    168      -3.5170      1.00000
    169      -3.5157      1.00000
    170      -3.5054      1.00000
    171      -3.5022      1.00000
    172      -3.4946      1.00000
    173      -3.4896      1.00000
    174      -3.4682      1.00000
    175      -3.4636      1.00000
    176      -3.4494      1.00000
    177      -3.4372      1.00000
    178      -3.4222      1.00000
    179      -3.4168      1.00000
    180      -3.3994      1.00000
    181      -3.3876      1.00000
    182      -3.3529      1.00000
    183      -3.3372      1.00000
    184      -3.3284      1.00000
    185      -3.3070      1.00000
    186      -3.2797      1.00000
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    800      10.2743      0.00000
    801      10.2818      0.00000
    802      10.2904      0.00000
    803      10.3089      0.00000
    804      10.3156      0.00000
    805      10.3318      0.00000
    806      10.3358      0.00000
    807      10.3491      0.00000
    808      10.3552      0.00000
    809      10.3603      0.00000
    810      10.3679      0.00000
    811      10.3768      0.00000
    812      10.3867      0.00000
    813      10.3990      0.00000
    814      10.4212      0.00000
    815      10.4267      0.00000
    816      10.4384      0.00000
    817      10.4505      0.00000
    818      10.4668      0.00000
    819      10.4713      0.00000
    820      10.4819      0.00000
    821      10.4905      0.00000
    822      10.4956      0.00000
    823      10.5082      0.00000
    824      10.5347      0.00000
    825      10.5642      0.00000
    826      10.5754      0.00000
    827      10.5903      0.00000
    828      10.6131      0.00000
    829      10.6162      0.00000
    830      10.6186      0.00000
    831      10.6493      0.00000
    832      10.6702      0.00000
    833      10.6781      0.00000
    834      10.6896      0.00000
    835      10.6936      0.00000
    836      10.7107      0.00000
    837      10.7375      0.00000
    838      10.7444      0.00000
    839      10.7766      0.00000
    840      10.7995      0.00000
    841      10.8344      0.00000
    842      10.8349      0.00000
    843      10.9001      0.00000
    844      10.9620      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
  5.492   6.558   0.001   0.005   0.008   0.002   0.009   0.015
  6.558   7.821   0.001   0.006   0.010   0.003   0.011   0.019
  0.001   0.001   1.273   0.001  -0.001   2.127   0.001  -0.001
  0.005   0.006   0.001   1.273  -0.001   0.001   2.128  -0.001
  0.008   0.010  -0.001  -0.001   1.275  -0.001  -0.001   2.131
  0.002   0.003   2.127   0.001  -0.001   3.573   0.003  -0.002
  0.009   0.011   0.001   2.128  -0.001   0.003   3.574  -0.002
  0.015   0.019  -0.001  -0.001   2.131  -0.002  -0.002   3.578
 -0.002  -0.003   0.003  -0.000   0.002   0.006  -0.000   0.002
  0.002   0.003   0.001   0.001  -0.000   0.002   0.001  -0.000
 -0.001  -0.001   0.000   0.004  -0.002   0.000   0.005  -0.003
 -0.001  -0.002  -0.000   0.003   0.001  -0.000   0.005   0.002
  0.002   0.003   0.001   0.000   0.002   0.001   0.000   0.004
 pseudopotential strength for first ion, spin component:           2
  5.492   6.558   0.001   0.005   0.008   0.002   0.009   0.015
  6.558   7.821   0.001   0.006   0.010   0.003   0.011   0.019
  0.001   0.001   1.273   0.001  -0.001   2.127   0.001  -0.001
  0.005   0.006   0.001   1.273  -0.001   0.001   2.128  -0.001
  0.008   0.010  -0.001  -0.001   1.275  -0.001  -0.001   2.131
  0.002   0.003   2.127   0.001  -0.001   3.573   0.003  -0.002
  0.009   0.011   0.001   2.128  -0.001   0.003   3.574  -0.002
  0.015   0.019  -0.001  -0.001   2.131  -0.002  -0.002   3.578
 -0.002  -0.003   0.003  -0.000   0.002   0.006  -0.000   0.002
  0.002   0.003   0.001   0.001  -0.000   0.002   0.001  -0.000
 -0.001  -0.001   0.000   0.004  -0.002   0.000   0.005  -0.003
 -0.001  -0.002  -0.000   0.003   0.001  -0.000   0.005   0.002
  0.002   0.003   0.001   0.000   0.002   0.001   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  7.391  -3.799   0.039   0.017   0.008  -0.013  -0.002   0.004  -0.002  -0.023  -0.000   0.007  -0.032
 -3.799   2.121  -0.037  -0.012  -0.022   0.010   0.002   0.002   0.001   0.013  -0.003  -0.001   0.016
  0.039  -0.037   3.885  -0.091   0.001  -1.068   0.030  -0.003  -0.006  -0.296   0.020  -0.006   0.412
  0.017  -0.012  -0.091   3.745   0.046   0.031  -1.029  -0.011  -0.010   0.018   0.513   0.014   0.011
  0.008  -0.022   0.001   0.046   3.627  -0.002  -0.011  -0.987   0.420  -0.007   0.011  -0.292  -0.008
 -0.013   0.010  -1.068   0.031  -0.002   0.310  -0.010   0.001  -0.001   0.079  -0.005   0.002  -0.109
 -0.002   0.002   0.030  -1.029  -0.011  -0.010   0.298   0.003   0.003  -0.006  -0.136  -0.004  -0.002
  0.004   0.002  -0.003  -0.011  -0.987   0.001   0.003   0.284  -0.111   0.002  -0.003   0.077   0.002
 -0.002   0.001  -0.006  -0.010   0.420  -0.001   0.003  -0.111   0.121   0.002  -0.001  -0.048  -0.003
 -0.023   0.013  -0.296   0.018  -0.007   0.079  -0.006   0.002   0.002   0.084  -0.001   0.000  -0.040
 -0.000  -0.003   0.020   0.513   0.011  -0.005  -0.136  -0.003  -0.001  -0.001   0.148   0.003   0.009
  0.007  -0.001  -0.006   0.014  -0.292   0.002  -0.004   0.077  -0.048   0.000   0.003   0.084   0.001
 -0.032   0.016   0.412   0.011  -0.008  -0.109  -0.002   0.002  -0.003  -0.040   0.009   0.001   0.111
 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        1.009   1.400   0.380   2.789
    2        1.007   1.371   0.369   2.747
    3        1.004   1.351   0.358   2.713
    4        1.010   1.414   0.388   2.813
    5        1.011   1.416   0.390   2.817
    6        1.003   1.363   0.362   2.729
    7        1.011   1.402   0.382   2.796
    8        1.001   1.349   0.358   2.707
    9        1.000   1.326   0.346   2.672
   10        1.008   1.373   0.368   2.749
   11        1.001   1.361   0.364   2.726
   12        1.010   1.411   0.387   2.808
   13        1.005   1.361   0.365   2.730
   14        0.997   1.332   0.350   2.679
   15        0.992   1.282   0.328   2.602
   16        1.005   1.354   0.360   2.720
   17        1.003   1.382   0.375   2.759
   18        1.010   1.416   0.388   2.815
   19        1.009   1.398   0.381   2.787
   20        1.024   1.463   0.408   2.894
   21        1.014   1.437   0.400   2.852
   22        1.005   1.351   0.359   2.716
   23        1.013   1.411   0.384   2.808
   24        1.013   1.428   0.396   2.837
   25        1.007   1.398   0.380   2.785
   26        1.007   1.370   0.367   2.745
   27        1.002   1.354   0.359   2.715
   28        1.002   1.351   0.360   2.714
   29        0.998   1.349   0.361   2.708
   30        1.000   1.339   0.352   2.691
   31        1.003   1.356   0.360   2.719
   32        0.997   1.332   0.352   2.681
   33        1.010   1.399   0.384   2.793
   34        0.998   1.331   0.350   2.679
   35        1.009   1.375   0.367   2.752
   36        1.012   1.407   0.386   2.804
   37        1.004   1.363   0.362   2.729
   38        1.019   1.446   0.400   2.864
   39        1.024   1.498   0.430   2.952
   40        1.018   1.436   0.397   2.850
   41        1.011   1.404   0.383   2.798
   42        1.012   1.424   0.393   2.828
   43        1.013   1.426   0.392   2.831
   44        1.001   1.349   0.360   2.710
   45        1.005   1.375   0.370   2.750
   46        1.006   1.373   0.372   2.751
   47        1.003   1.357   0.364   2.725
   48        1.002   1.353   0.357   2.712
   49        1.002   1.351   0.359   2.713
   50        1.003   1.372   0.370   2.746
   51        1.008   1.406   0.387   2.801
   52        1.016   1.422   0.394   2.832
   53        1.013   1.424   0.391   2.828
   54        1.013   1.429   0.395   2.837
   55        1.008   1.388   0.373   2.770
   56        1.010   1.398   0.380   2.788
   57        1.014   1.433   0.399   2.846
   58        1.010   1.402   0.381   2.793
   59        1.000   1.346   0.356   2.703
   60        1.007   1.408   0.388   2.803
   61        1.012   1.423   0.391   2.827
   62        1.006   1.372   0.367   2.745
   63        0.999   1.339   0.354   2.692
   64        1.009   1.396   0.380   2.786
   65        0.999   1.338   0.353   2.690
   66        1.006   1.385   0.373   2.765
   67        1.008   1.382   0.372   2.763
   68        1.004   1.367   0.368   2.739
   69        1.005   1.383   0.372   2.760
   70        1.002   1.345   0.357   2.704
   71        1.004   1.361   0.362   2.728
   72        1.006   1.394   0.378   2.779
   73        0.997   1.328   0.350   2.675
   74        1.016   1.447   0.405   2.868
   75        1.003   1.348   0.356   2.707
   76        1.005   1.381   0.372   2.758
   77        1.006   1.379   0.372   2.757
   78        1.001   1.355   0.361   2.717
   79        1.015   1.444   0.403   2.862
   80        1.014   1.423   0.389   2.827
   81        1.004   1.364   0.367   2.735
   82        1.002   1.372   0.369   2.743
   83        1.012   1.421   0.395   2.828
   84        1.008   1.400   0.381   2.789
   85        1.006   1.383   0.376   2.765
   86        1.001   1.356   0.363   2.720
   87        1.013   1.395   0.380   2.788
   88        0.999   1.350   0.360   2.709
   89        1.009   1.409   0.386   2.804
   90        1.007   1.364   0.365   2.736
   91        1.004   1.370   0.367   2.741
   92        1.000   1.340   0.354   2.695
   93        0.997   1.337   0.354   2.688
   94        1.005   1.389   0.378   2.772
   95        1.016   1.440   0.398   2.854
   96        1.019   1.440   0.397   2.855
   97        1.006   1.376   0.370   2.753
   98        1.011   1.418   0.390   2.820
   99        1.016   1.414   0.383   2.814
  100        1.005   1.384   0.378   2.766
  101        1.007   1.394   0.380   2.781
  102        1.007   1.388   0.375   2.770
  103        1.010   1.414   0.389   2.813
  104        1.003   1.363   0.363   2.729
  105        0.993   1.309   0.341   2.643
  106        1.007   1.385   0.375   2.766
  107        1.017   1.428   0.399   2.844
  108        1.012   1.418   0.390   2.820
  109        1.002   1.329   0.350   2.681
  110        0.998   1.317   0.345   2.659
  111        1.013   1.391   0.379   2.783
  112        1.000   1.345   0.357   2.703
  113        1.006   1.384   0.374   2.764
  114        1.021   1.435   0.395   2.851
  115        1.005   1.386   0.376   2.767
  116        1.026   1.494   0.425   2.945
  117        1.009   1.390   0.378   2.777
  118        1.013   1.416   0.388   2.816
  119        1.018   1.453   0.407   2.878
  120        1.005   1.352   0.358   2.715
  121        1.001   1.357   0.362   2.719
  122        1.000   1.351   0.358   2.709
  123        1.003   1.352   0.359   2.715
  124        1.013   1.409   0.384   2.807
  125        1.002   1.363   0.363   2.728
  126        1.002   1.354   0.359   2.715
  127        1.018   1.456   0.407   2.881
  128        1.003   1.380   0.374   2.757
  129        1.005   1.374   0.369   2.748
  130        1.013   1.416   0.390   2.819
  131        1.009   1.410   0.388   2.807
  132        1.021   1.454   0.404   2.880
  133        1.003   1.365   0.366   2.734
  134        0.999   1.345   0.357   2.701
  135        1.003   1.350   0.359   2.712
  136        0.998   1.326   0.349   2.673
  137        1.000   1.350   0.360   2.710
  138        1.009   1.397   0.382   2.788
  139        1.012   1.420   0.390   2.822
  140        1.010   1.412   0.386   2.808
  141        1.002   1.343   0.353   2.697
  142        1.004   1.380   0.374   2.758
  143        1.004   1.365   0.364   2.733
  144        0.997   1.339   0.354   2.690
  145        1.006   1.382   0.371   2.760
  146        1.002   1.350   0.358   2.710
  147        1.010   1.409   0.387   2.806
  148        1.008   1.400   0.381   2.788
  149        0.995   1.311   0.341   2.647
  150        1.003   1.359   0.367   2.729
  151        1.241   2.431   0.000   3.672
  152        1.241   2.446   0.000   3.687
  153        1.241   2.441   0.000   3.682
  154        1.240   2.453   0.000   3.693
  155        1.240   2.451   0.000   3.691
  156        1.241   2.459   0.000   3.701
  157        1.240   2.455   0.000   3.695
  158        1.240   2.463   0.000   3.703
  159        1.241   2.474   0.000   3.715
  160        1.241   2.449   0.000   3.690
  161        1.241   2.446   0.000   3.687
  162        1.242   2.430   0.000   3.673
  163        1.241   2.433   0.000   3.674
  164        1.241   2.430   0.000   3.671
  165        1.242   2.444   0.000   3.686
  166        1.240   2.469   0.000   3.708
  167        1.241   2.460   0.000   3.702
  168        1.240   2.452   0.000   3.692
  169        1.240   2.456   0.000   3.696
  170        1.241   2.466   0.000   3.707
  171        1.243   2.438   0.000   3.681
  172        1.241   2.426   0.000   3.667
  173        1.240   2.451   0.000   3.691
  174        1.242   2.447   0.000   3.689
  175        1.240   2.457   0.000   3.697
  176        1.240   2.458   0.000   3.698
  177        1.241   2.452   0.000   3.694
  178        1.242   2.462   0.000   3.704
  179        1.241   2.433   0.000   3.674
  180        1.240   2.442   0.000   3.683
  181        1.243   2.404   0.000   3.647
  182        1.241   2.423   0.000   3.664
  183        1.243   2.439   0.000   3.682
  184        1.241   2.446   0.000   3.687
  185        1.241   2.462   0.000   3.702
  186        1.245   2.451   0.000   3.696
  187        1.240   2.445   0.000   3.685
  188        1.240   2.477   0.000   3.717
  189        1.243   2.443   0.000   3.686
  190        1.239   2.477   0.000   3.717
  191        1.240   2.478   0.000   3.718
  192        1.241   2.421   0.000   3.662
  193        1.240   2.450   0.000   3.691
  194        1.241   2.456   0.000   3.696
  195        1.242   2.429   0.000   3.671
  196        1.242   2.456   0.000   3.697
  197        1.241   2.457   0.000   3.698
  198        1.243   2.467   0.000   3.710
  199        1.240   2.432   0.000   3.672
  200        1.241   2.425   0.000   3.666
  201        1.242   2.444   0.000   3.685
  202        1.240   2.454   0.000   3.694
  203        1.241   2.459   0.000   3.700
  204        1.242   2.434   0.000   3.676
  205        1.241   2.467   0.000   3.709
  206        1.240   2.457   0.000   3.698
  207        1.242   2.440   0.000   3.682
  208        1.240   2.461   0.000   3.702
  209        1.240   2.451   0.000   3.691
  210        1.242   2.399   0.000   3.641
  211        1.240   2.460   0.000   3.701
  212        1.239   2.474   0.000   3.713
  213        1.241   2.437   0.000   3.678
  214        1.240   2.454   0.000   3.695
  215        1.241   2.430   0.000   3.671
  216        1.241   2.424   0.000   3.665
  217        1.240   2.477   0.000   3.716
  218        1.241   2.442   0.000   3.683
  219        1.241   2.440   0.000   3.680
  220        1.240   2.437   0.000   3.677
  221        1.240   2.438   0.000   3.678
  222        1.241   2.443   0.000   3.685
  223        1.241   2.436   0.000   3.677
  224        1.241   2.421   0.000   3.662
  225        1.242   2.494   0.000   3.737
  226        1.241   2.436   0.000   3.677
  227        1.242   2.439   0.000   3.680
  228        1.242   2.449   0.000   3.691
  229        1.241   2.468   0.000   3.709
  230        1.241   2.437   0.000   3.678
  231        1.241   2.451   0.000   3.692
  232        1.241   2.435   0.000   3.676
  233        1.242   2.432   0.000   3.674
  234        1.241   2.448   0.000   3.688
  235        1.241   2.445   0.000   3.686
  236        1.241   2.443   0.000   3.684
  237        1.241   2.415   0.000   3.656
  238        1.241   2.456   0.000   3.697
  239        1.240   2.456   0.000   3.696
  240        1.242   2.440   0.000   3.683
  241        1.242   2.417   0.000   3.659
  242        1.242   2.439   0.000   3.681
  243        1.241   2.435   0.000   3.676
  244        1.241   2.465   0.000   3.707
  245        1.241   2.492   0.000   3.733
  246        1.241   2.474   0.000   3.715
  247        1.240   2.429   0.000   3.670
  248        1.241   2.495   0.000   3.736
  249        1.240   2.497   0.000   3.737
  250        1.241   2.435   0.000   3.675
  251        1.242   2.422   0.000   3.664
  252        1.241   2.451   0.000   3.693
  253        1.241   2.476   0.000   3.717
  254        1.242   2.432   0.000   3.673
  255        1.241   2.432   0.000   3.674
  256        1.242   2.449   0.000   3.690
  257        1.241   2.432   0.000   3.673
  258        1.241   2.431   0.000   3.671
  259        1.242   2.399   0.000   3.641
  260        1.242   2.405   0.000   3.647
  261        1.241   2.446   0.000   3.687
  262        1.241   2.435   0.000   3.676
  263        1.241   2.456   0.000   3.697
  264        1.241   2.489   0.000   3.730
  265        1.242   2.479   0.000   3.721
  266        1.240   2.456   0.000   3.696
  267        1.239   2.483   0.000   3.722
  268        1.240   2.446   0.000   3.687
  269        1.240   2.451   0.000   3.691
  270        1.240   2.485   0.000   3.725
  271        1.241   2.475   0.000   3.716
  272        1.242   2.449   0.000   3.691
  273        1.241   2.423   0.000   3.664
  274        1.241   2.453   0.000   3.694
  275        1.242   2.437   0.000   3.679
  276        1.241   2.438   0.000   3.678
  277        1.243   2.424   0.000   3.668
  278        1.241   2.450   0.000   3.691
  279        1.240   2.481   0.000   3.721
  280        1.241   2.425   0.000   3.666
  281        1.241   2.483   0.000   3.724
  282        1.241   2.497   0.000   3.738
  283        1.241   2.421   0.000   3.662
  284        1.240   2.437   0.000   3.677
  285        1.241   2.433   0.000   3.674
  286        1.242   2.422   0.000   3.664
  287        1.241   2.438   0.000   3.678
  288        1.242   2.409   0.000   3.651
  289        1.240   2.482   0.000   3.722
  290        1.240   2.456   0.000   3.696
  291        1.240   2.452   0.000   3.692
  292        1.240   2.457   0.000   3.698
  293        1.241   2.450   0.000   3.691
  294        1.241   2.413   0.000   3.653
  295        1.243   2.447   0.000   3.690
  296        1.240   2.439   0.000   3.679
  297        1.241   2.447   0.000   3.688
  298        1.241   2.444   0.000   3.685
  299        1.241   2.400   0.000   3.641
  300        1.241   2.440   0.000   3.682
--------------------------------------------------
tot        337.165 574.575  56.085 967.825



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000   0.000
  263        0.000  -0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000   0.000
  284        0.000  -0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   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      0.1311: real time      0.1319
    FORLOC:  cpu time      0.0621: real time      0.0623
    FORNL :  cpu time      1.8879: real time      1.8985
    FORCOR:  cpu time      1.1904: real time      1.1937
    FORHAR:  cpu time      0.0757: real time      0.0760
    MIXING:  cpu time      0.0034: real time      0.0034
    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
 -----------------------------------------------------------------------------------------------
   0.441E+01 0.365E+01 -.810E+00   -.505E+01 -.362E+01 0.452E+00   0.175E+00 -.330E-01 0.126E-01   -.557E-03 -.158E-03 0.502E-04
   0.352E+01 -.133E+01 0.151E+01   -.346E+01 0.105E+01 -.914E+00   0.356E+00 0.682E+00 0.148E+00   -.752E-03 -.138E-03 -.472E-03
   0.726E+01 -.193E+01 -.463E+01   -.741E+01 0.185E+01 0.463E+01   -.534E+00 0.483E+00 0.992E+00   -.288E-03 0.480E-04 0.367E-04
   -.555E+01 0.153E+01 -.410E+01   0.525E+01 -.862E+00 0.368E+01   0.137E+01 -.508E-01 0.497E+00   0.683E-03 -.689E-04 -.162E-03
   0.300E+01 -.223E+01 0.795E+00   -.299E+01 0.256E+01 -.699E+00   0.214E+00 0.248E+00 -.515E+00   -.183E-03 -.224E-03 -.577E-03
   0.320E+01 -.122E+01 -.189E+01   -.329E+01 0.143E+01 0.153E+01   0.464E+00 -.239E+00 0.239E+00   0.154E-03 0.262E-03 0.492E-03
   0.595E+01 -.543E+01 0.689E+00   -.511E+01 0.446E+01 -.103E+01   -.140E+01 0.265E+00 -.122E+01   0.225E-03 -.843E-03 -.137E-03
   0.394E+01 -.624E+00 0.145E+01   -.397E+01 0.990E+00 -.170E+01   -.749E+00 -.301E+00 -.479E+00   0.228E-03 0.108E-03 -.319E-03
   0.256E+01 -.174E+01 0.196E+01   -.273E+01 0.247E+01 -.190E+01   -.572E+00 0.319E+00 -.333E-01   0.355E-04 0.611E-03 0.251E-03
   0.216E+01 -.749E+01 -.186E+01   -.175E+01 0.672E+01 0.210E+01   -.441E+00 0.135E+01 0.515E+00   -.493E-04 0.616E-04 0.160E-03
   -.201E+01 -.100E+00 0.323E+01   0.188E+01 0.553E+00 -.271E+01   -.480E-01 -.101E+00 -.912E+00   -.169E-03 0.497E-03 0.750E-04
   -.290E+00 -.712E+00 0.572E+01   0.680E+00 0.198E+00 -.529E+01   0.107E-01 -.278E+00 -.837E+00   -.439E-03 -.629E-03 -.313E-03
   0.184E+00 -.173E+01 -.141E+01   0.158E+00 0.238E+01 0.179E+01   0.480E+00 0.122E+01 0.999E-01   -.884E-04 0.816E-03 0.372E-03
   0.617E+01 0.105E+01 -.348E+01   -.576E+01 -.765E+00 0.241E+01   -.737E+00 0.256E+00 0.459E+00   -.388E-03 0.530E-03 -.644E-03
   0.560E+00 -.329E+01 -.150E+01   -.187E+00 0.273E+01 0.157E+01   0.242E+00 0.223E+00 -.474E+00   -.296E-03 0.136E-03 -.466E-04
   -.528E+01 0.457E+01 0.281E+01   0.375E+01 -.555E+01 -.318E+01   0.124E+01 -.595E+00 -.128E+01   -.227E-03 -.418E-03 -.147E-03
   0.816E+00 0.135E+01 0.276E+01   -.185E+01 -.213E+01 -.207E+01   0.186E+00 0.309E+00 -.385E+00   -.425E-03 -.386E-03 0.109E-03
   0.394E+01 0.715E+01 -.334E+01   -.424E+01 -.695E+01 0.282E+01   0.127E+00 -.844E+00 -.208E+00   0.181E-03 -.323E-03 0.742E-04
   -.479E+01 -.489E+01 -.417E+00   0.476E+01 0.431E+01 0.276E+00   0.142E+01 0.117E+01 0.366E+00   0.211E-04 0.739E-03 -.587E-03
   0.806E+01 -.687E+01 -.779E+01   -.827E+01 0.628E+01 0.697E+01   -.118E+01 0.214E+01 0.106E+01   -.505E-03 0.223E-03 -.200E-03
   0.106E+02 0.110E+01 -.502E+01   -.982E+01 -.924E+00 0.524E+01   -.708E+00 -.468E+00 0.949E+00   -.102E-03 0.271E-03 0.747E-03
   -.269E+01 -.965E+01 -.399E+01   0.217E+01 0.818E+01 0.343E+01   0.781E+00 0.187E+01 0.131E+01   -.323E-03 -.986E-04 -.639E-03
   -.313E+01 -.767E+01 -.940E+01   0.303E+01 0.812E+01 0.788E+01   0.854E+00 0.971E+00 0.932E+00   0.426E-03 0.376E-03 -.635E-03
   0.202E+01 0.929E+00 0.170E+01   -.209E+01 0.688E+00 -.732E+00   0.112E+00 -.802E+00 -.873E+00   -.768E-04 0.619E-03 0.929E-03
   0.238E+01 -.694E+01 -.313E+01   -.239E+01 0.590E+01 0.274E+01   -.496E+00 0.571E+00 0.164E+00   -.250E-03 -.910E-03 0.568E-05
   -.693E+01 -.675E+00 0.538E+00   0.698E+01 0.106E+01 -.753E+00   0.139E+01 -.108E+00 -.394E+00   0.482E-03 -.202E-03 -.412E-03
   0.638E-01 -.453E+01 0.253E+01   -.521E-01 0.498E+01 -.247E+01   0.632E-01 0.183E-01 -.371E-01   -.355E-03 0.214E-03 0.158E-03
   -.104E+01 -.800E+01 -.500E+01   0.124E+01 0.787E+01 0.495E+01   -.254E+00 0.147E+01 0.510E+00   0.668E-03 0.205E-03 0.321E-03
   -.583E+00 0.555E+01 -.111E+01   0.251E+00 -.485E+01 0.139E+01   0.346E+00 -.611E+00 0.497E+00   0.277E-03 -.163E-03 -.241E-03
   -.781E+00 0.335E+01 -.259E+00   0.594E+00 -.249E+01 -.409E+00   -.133E+00 -.478E+00 -.207E+00   0.371E-03 -.460E-03 -.444E-03
   -.576E+01 0.131E+01 0.259E+01   0.508E+01 -.436E+00 -.223E+01   0.804E+00 -.571E+00 -.631E+00   0.463E-03 0.312E-03 0.220E-03
   -.424E+01 0.331E+01 0.290E+01   0.369E+01 -.311E+01 -.255E+01   0.681E+00 0.433E-01 -.138E+00   0.118E-03 -.358E-03 -.508E-03
   0.320E+01 0.188E+01 -.353E+01   -.316E+01 -.205E+01 0.415E+01   -.258E+00 0.188E+00 0.809E+00   0.911E-04 -.391E-03 0.666E-04
   -.368E+01 0.674E+01 0.394E+01   0.355E+01 -.714E+01 -.371E+01   0.121E+01 -.386E+00 -.512E+00   0.516E-03 -.928E-03 -.355E-03
   -.534E-01 0.754E+01 0.622E+01   0.148E+00 -.853E+01 -.624E+01   0.163E+00 -.361E+00 -.173E+01   0.303E-03 -.954E-03 -.797E-04
   0.407E+01 0.137E+02 -.300E+01   -.400E+01 -.129E+02 0.392E+01   -.185E+00 -.163E+01 0.471E+00   -.156E-03 -.780E-03 0.667E-03
   0.419E+00 -.458E+01 0.271E+01   -.172E+01 0.338E+01 -.334E+01   -.214E-01 0.114E+01 -.576E+00   0.162E-03 0.321E-05 -.377E-03
   -.142E+01 -.679E+01 -.282E+01   0.187E+01 0.583E+01 0.221E+01   0.352E+00 0.132E+01 -.521E+00   0.101E-02 0.168E-03 0.480E-04
   -.120E+01 0.114E+01 -.407E+01   0.116E+01 -.898E+00 0.473E+01   -.744E-01 -.653E+00 0.541E+00   -.113E-03 0.391E-03 0.693E-03
   0.207E+01 -.882E+01 -.515E+01   -.192E+01 0.862E+01 0.431E+01   -.236E+00 0.232E+01 0.105E+01   -.878E-04 -.215E-04 -.102E-03
   -.180E+01 -.486E+01 -.970E+01   0.176E+01 0.532E+01 0.921E+01   -.346E+00 0.160E+00 0.143E+01   0.603E-03 0.225E-03 -.155E-03
   0.110E+01 -.292E+01 0.246E+01   -.107E+01 0.332E+01 -.207E+01   -.112E+01 -.409E+00 0.870E-01   -.835E-04 0.395E-03 -.865E-04
   -.360E+01 -.745E+01 -.510E+01   0.337E+01 0.659E+01 0.450E+01   0.598E+00 0.466E+00 0.608E+00   -.142E-04 -.112E-03 0.361E-03
   -.831E+01 -.107E+01 -.451E+01   0.729E+01 0.119E+01 0.466E+01   0.184E+01 -.210E+00 0.616E+00   -.156E-03 -.124E-03 -.478E-04
   -.566E+01 -.663E+01 0.357E+01   0.523E+01 0.671E+01 -.337E+01   0.113E+01 0.523E+00 -.375E+00   0.309E-04 0.550E-03 -.391E-03
   0.648E+00 0.420E+00 -.358E+01   -.209E+00 0.521E+00 0.406E+01   0.917E-01 -.710E+00 0.667E+00   -.118E-03 0.129E-02 0.230E-03
   0.259E+01 -.145E+01 0.101E+01   -.272E+01 0.185E+01 -.286E+00   -.671E+00 0.572E+00 -.417E-01   -.617E-03 0.699E-03 -.286E-03
   0.366E+00 0.336E+00 -.168E+01   -.485E+00 -.217E+00 0.730E+00   -.363E+00 -.811E-01 0.226E+00   -.172E-03 0.771E-03 -.199E-03
   0.539E+01 0.176E+01 0.343E+01   -.527E+01 -.889E+00 -.279E+01   -.542E+00 -.365E+00 -.122E+01   -.272E-03 0.701E-03 -.321E-05
   0.392E+01 0.211E+01 0.158E+01   -.398E+01 -.227E+01 -.176E+01   -.716E+00 -.173E-01 -.963E-01   -.363E-03 0.671E-04 -.912E-04
   0.592E+01 0.378E+01 -.207E+01   -.568E+01 -.435E+01 0.248E+01   -.105E+01 -.237E+00 0.102E+00   -.109E-03 -.438E-03 0.232E-03
   -.422E+00 0.526E+01 0.107E+01   0.453E+00 -.579E+01 -.141E+01   -.790E-01 -.122E+01 -.333E+00   0.789E-04 -.295E-03 -.352E-03
   0.520E+00 0.670E+01 -.345E+01   -.246E+00 -.697E+01 0.274E+01   -.460E-01 -.536E+00 0.423E+00   0.537E-03 -.122E-03 0.266E-03
   0.676E+01 0.630E+00 -.482E+01   -.563E+01 -.115E+01 0.518E+01   -.124E+01 0.744E+00 0.655E+00   0.199E-03 -.757E-03 0.162E-03
   -.899E+01 0.235E+01 -.501E+01   0.925E+01 -.285E+01 0.413E+01   0.582E+00 -.697E-01 0.931E+00   0.490E-03 -.597E-03 0.132E-03
   -.545E+01 -.407E+01 -.782E+01   0.587E+01 0.434E+01 0.694E+01   0.767E-01 0.104E+01 0.138E+01   0.552E-03 0.210E-03 -.225E-03
   -.227E+01 0.881E+00 0.430E+00   0.312E+01 -.149E+00 0.379E+00   -.630E+00 -.522E+00 0.271E+00   0.525E-03 0.181E-03 -.271E-03
   -.193E+01 0.130E+01 -.391E+01   0.196E+01 -.191E+01 0.351E+01   -.442E-01 -.286E+00 0.590E+00   -.583E-03 -.836E-03 0.276E-03
   -.538E+01 -.233E+01 -.463E+01   0.464E+01 0.230E+01 0.481E+01   0.868E+00 -.146E+00 0.108E+00   -.756E-03 -.393E-03 0.305E-03
   -.776E+01 0.533E+01 0.545E+01   0.800E+01 -.452E+01 -.542E+01   0.340E+00 -.135E+01 -.700E+00   0.948E-04 0.143E-03 -.741E-03
   -.439E+00 0.461E+01 0.130E+01   0.220E+00 -.477E+01 -.115E+01   0.724E+00 -.840E+00 -.737E+00   0.187E-03 -.896E-03 0.281E-03
   0.166E+01 0.186E+01 -.377E+01   -.158E+01 -.171E+01 0.342E+01   -.321E+00 -.101E+01 0.290E+00   -.198E-03 -.793E-03 0.525E-04
   0.206E+01 0.617E+01 0.611E+01   -.212E+01 -.568E+01 -.593E+01   -.911E-01 -.104E+01 -.882E+00   -.287E-04 -.161E-03 -.358E-03
   0.514E+01 -.706E+01 -.458E+01   -.464E+01 0.673E+01 0.489E+01   -.118E+01 0.101E+01 0.662E+00   0.357E-03 0.446E-03 0.118E-03
   0.368E+01 -.244E+01 0.180E+00   -.326E+01 0.231E+01 0.613E+00   -.592E+00 0.385E+00 0.228E+00   0.823E-04 0.422E-03 0.193E-03
   0.772E+00 -.106E+01 0.273E+01   -.451E+00 0.108E+01 -.321E+01   -.380E-01 0.285E+00 -.717E+00   0.377E-03 0.672E-03 -.131E-03
   0.296E+01 0.443E+00 -.564E+01   -.240E+01 0.124E+00 0.500E+01   0.200E-01 0.807E-01 0.224E+00   -.783E-03 0.477E-03 -.138E-03
   0.150E+01 0.516E+01 -.117E+01   -.750E+00 -.459E+01 0.171E+01   -.320E+00 -.328E+00 0.604E+00   0.663E-04 0.621E-03 0.337E-03
   -.326E+01 0.609E+01 -.344E+00   0.325E+01 -.634E+01 -.220E+00   -.668E-01 -.280E+00 -.356E+00   0.240E-03 -.594E-03 -.405E-03
   0.143E+01 -.553E+00 -.229E+01   -.127E+01 0.120E+01 0.239E+01   -.116E+01 0.885E+00 0.166E+00   -.370E-03 0.100E-02 0.128E-04
   -.741E+01 0.345E+01 -.747E+00   0.811E+01 -.314E+01 0.287E+00   0.125E+01 -.562E+00 0.183E+00   0.164E-03 0.260E-03 -.171E-03
   -.117E+02 0.316E+01 -.519E+01   0.115E+02 -.319E+01 0.486E+01   0.914E+00 -.366E+00 0.350E+00   0.950E-04 -.319E-03 0.651E-04
   -.895E+00 0.368E+01 0.699E+00   0.536E+00 -.335E+01 -.179E+00   -.504E+00 -.499E+00 -.215E+00   -.277E-03 -.347E-03 0.377E-03
   -.686E+00 0.161E+01 0.987E+01   0.612E+00 -.198E+01 -.953E+01   -.331E+00 -.893E-01 -.183E+01   -.185E-03 -.434E-03 -.654E-03
   -.396E+01 -.579E+01 -.221E+01   0.415E+01 0.509E+01 0.222E+01   -.375E+00 0.616E+00 0.595E+00   0.106E-03 -.807E-04 -.131E-04
   0.931E+01 0.241E+01 -.224E+01   -.874E+01 -.201E+01 0.208E+01   -.137E+01 -.638E-01 0.233E+00   -.558E-04 0.430E-03 0.506E-03
   0.875E+01 0.114E+01 -.572E+01   -.889E+01 -.157E+01 0.499E+01   -.122E+01 0.835E-01 0.105E+01   -.839E-03 0.206E-03 -.872E-05
   -.258E+01 0.311E+00 0.249E+01   0.168E+01 -.789E+00 -.222E+01   0.101E+01 -.148E+00 -.875E+00   -.213E-03 0.457E-04 -.333E-03
   0.177E+01 0.618E+01 0.165E+01   -.210E+01 -.535E+01 -.157E+01   0.604E+00 -.128E+01 0.135E+00   0.419E-03 0.368E-03 0.431E-03
   0.509E+01 -.250E+01 0.885E+00   -.541E+01 0.241E+01 -.477E+00   -.471E+00 0.643E+00 -.176E+00   -.453E-03 0.352E-03 0.103E-03
   0.685E+01 -.362E+01 -.129E+01   -.666E+01 0.309E+01 0.141E+01   0.251E-02 -.357E+00 0.272E+00   -.474E-03 -.129E-03 -.288E-03
   0.543E+00 0.167E+00 0.640E+00   -.308E+00 0.221E+00 -.344E+00   -.772E-01 -.374E+00 -.205E+00   0.579E-03 -.458E-03 0.496E-03
   0.832E+01 -.700E+01 -.482E+01   -.729E+01 0.674E+01 0.451E+01   -.171E+01 0.106E+01 0.110E+01   0.425E-03 -.300E-03 -.390E-03
   0.351E-01 -.357E+01 -.126E+01   -.511E+00 0.312E+01 0.150E+01   0.459E+00 -.304E+00 0.107E+00   0.305E-04 0.298E-03 0.174E-03
   0.221E-01 -.438E+00 -.713E+01   -.968E-01 0.713E+00 0.658E+01   -.704E-01 -.227E+00 0.169E+01   -.380E-03 -.572E-03 -.470E-03
   -.308E+01 -.536E+01 -.445E+01   0.290E+01 0.507E+01 0.458E+01   0.865E+00 0.204E+00 0.648E+00   0.216E-03 -.386E-03 0.188E-03
   0.384E+00 -.118E+02 -.543E+01   0.105E+00 0.107E+02 0.591E+01   -.899E-01 0.142E+01 0.139E+01   -.964E-04 0.415E-03 0.338E-03
   0.147E+01 -.931E-01 0.397E+01   -.133E+01 0.568E+00 -.335E+01   -.251E+00 -.517E+00 -.108E+01   -.268E-03 0.285E-03 0.262E-04
   -.298E+01 0.144E+01 0.172E+01   0.275E+01 -.837E+00 -.123E+01   0.848E+00 -.551E+00 -.411E+00   0.374E-04 0.486E-03 0.475E-03
   0.584E+01 0.141E+01 -.492E+00   -.514E+01 -.141E+01 -.205E+00   -.143E+01 0.208E+00 -.833E+00   -.106E-03 -.307E-03 -.128E-03
   -.179E+01 0.399E+00 -.315E+01   0.215E+01 -.303E+00 0.325E+01   -.333E-01 0.278E+00 0.180E+00   0.105E-02 -.145E-03 0.238E-03
   0.283E+01 0.710E+00 -.335E+01   -.212E+01 -.133E+01 0.267E+01   -.186E+00 0.688E+00 0.356E+00   0.541E-03 -.727E-03 -.142E-04
   -.484E-01 0.464E+01 -.202E+01   -.375E+00 -.448E+01 0.188E+01   0.839E+00 -.221E+00 0.129E+00   0.240E-03 -.572E-03 -.170E-03
   -.203E+01 0.891E+01 -.515E+00   0.168E+01 -.819E+01 0.748E+00   0.609E+00 -.773E+00 -.710E+00   0.210E-03 -.127E-03 0.446E-03
   0.597E+01 0.500E+01 0.333E+01   -.538E+01 -.554E+01 -.340E+01   -.832E+00 -.252E-01 -.593E+00   -.253E-03 -.467E-03 -.277E-03
   -.252E+01 -.425E+00 -.406E+01   0.656E+00 -.438E+00 0.293E+01   0.126E+01 0.102E+01 0.455E+00   -.706E-03 -.674E-03 -.305E-03
   -.204E+01 -.102E+01 -.642E+01   0.194E+01 0.168E+01 0.660E+01   0.885E+00 0.797E+00 0.593E+00   -.230E-03 0.722E-03 0.671E-03
   -.433E+00 -.432E+01 0.279E+01   0.474E+00 0.425E+01 -.384E+01   0.609E+00 0.559E+00 -.909E+00   -.364E-04 0.960E-03 -.467E-03
   0.967E+00 0.120E+01 0.577E+01   -.894E+00 0.257E-01 -.557E+01   0.497E+00 -.304E+00 -.975E+00   0.278E-03 0.506E-03 -.369E-03
   0.574E+01 0.128E+01 0.551E+00   -.600E+01 -.730E+00 0.197E+00   -.145E+01 -.647E+00 -.311E+00   -.731E-03 -.327E-03 0.557E-03
   -.129E+01 -.290E+01 -.407E+01   0.515E+00 0.313E+01 0.416E+01   0.123E+00 -.740E+00 0.949E+00   -.187E-03 0.489E-04 0.228E-03
   -.495E+01 -.915E+01 0.228E+01   0.489E+01 0.821E+01 -.252E+01   0.457E+00 0.702E+00 -.512E+00   0.413E-03 -.427E-04 -.328E-03
   -.766E+00 0.427E+01 0.146E+01   0.718E+00 -.325E+01 -.121E+01   -.902E-01 -.160E+01 0.315E+00   0.229E-03 -.164E-03 -.211E-03
   -.119E+01 -.237E+01 -.562E+01   0.102E+01 0.287E+01 0.553E+01   0.361E+00 -.299E+00 0.518E+00   0.493E-03 -.304E-04 0.580E-03
   0.148E+01 -.135E+01 0.145E+01   -.654E+00 0.169E+01 -.123E+01   -.188E+00 -.126E+00 -.219E+00   0.640E-03 0.784E-04 -.178E-03
   0.457E+01 -.134E+02 0.787E+00   -.376E+01 0.127E+02 -.111E+01   -.125E+01 0.181E+01 -.271E+00   0.400E-03 0.867E-03 -.161E-03
   0.121E+01 -.159E+02 0.501E+01   -.134E+01 0.146E+02 -.348E+01   -.130E+01 0.294E+01 -.117E+01   0.237E-04 0.705E-03 0.651E-03
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 -----------------------------------------------------------------------------------------------
   0.136E+01 -.578E+01 -.584E+02   0.649E-12 0.804E-13 -.444E-14   -.136E+01 0.577E+01 0.583E+02   -.130E-02 0.431E-02 0.155E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.64089      0.91116      5.27322        -0.465999     -0.001963     -0.345041
      1.54929      0.85967     10.36727         0.413828      0.404527      0.742523
      1.64841      0.84617     15.62622        -0.684767      0.402899      0.990745
      3.17193      3.71923      5.26760         1.074914      0.615836      0.077780
      3.22948      3.63368     10.47788         0.227243      0.580603     -0.418750
      3.17284      3.68352      0.07593         0.368122     -0.028694     -0.128043
      4.80776      6.58524      5.36137        -0.564345     -0.697674     -1.560263
      4.89463      6.39181     10.50590        -0.779059      0.064947     -0.726998
      4.86708      6.38565     15.73141        -0.739739      1.057235      0.018590
      6.40120      9.23157      5.17064        -0.031838      0.583203      0.758022
      6.47244      9.27211     10.47261        -0.181467      0.351932     -0.399628
      6.36926      9.29767     15.71716         0.400415     -0.793097     -0.407671
      8.01085     11.91574      5.25631         0.822417      1.863597      0.483432
      8.02814     11.98373     10.62900        -0.324604      0.537720     -0.612864
      7.97741     12.09982      0.07212         0.614637     -0.341698     -0.401708
      3.29254     -1.65501      5.38368        -0.289379     -1.582068     -1.658033
      3.31579     -1.82019     10.49811        -0.848672     -0.473897      0.311201
      3.20289     -1.89050      0.10602        -0.176971     -0.642164     -0.725969
      4.81441      1.10462      5.16873         1.397326      0.589225      0.224608
      4.85849      0.86462     10.53723        -1.386871      1.547683      0.234380
      4.76915      0.90336     15.67743         0.056548     -0.294254      1.171354
      6.45014      3.86637      5.14271         0.255860      0.400245      0.744234
      6.41576      3.54212     10.64237         0.754940      1.424931     -0.580147
      6.40564      3.55662     15.73118         0.039041      0.815143      0.094379
      8.11481      6.57522      5.23472        -0.511554     -0.470257     -0.225874
      7.93196      6.34041     10.52442         1.443258      0.280410     -0.609870
      8.00222      6.44324     15.71937         0.074576      0.468466      0.015849
      9.74739      9.24529      5.22249        -0.049538      1.340219      0.460661
      9.63384      9.23585     10.45503         0.014291      0.086519      0.775873
      9.71164      9.17613      0.13685        -0.320355      0.384645     -0.875035
      4.89071     -4.49755      5.26137         0.125971      0.301868     -0.267944
      4.86535     -4.69636     10.38267         0.129879      0.238547      0.220979
      4.82817     -4.65358     15.54443        -0.214174      0.010934      1.422852
      6.44525     -1.57927      5.18742         1.081194     -0.782389     -0.274138
      6.45231     -1.73710     10.52766         0.258192     -1.349786     -1.750385
      6.42601     -1.87760     15.63268        -0.116697     -0.822333      1.391699
      8.19498      1.18085      5.27551        -1.322102     -0.058108     -1.204536
      8.01152      0.92063     10.57462         0.795745      0.366771     -1.132201
      8.05948      0.92998     15.68531        -0.122001     -0.413591      1.200869
      9.73787      3.77664      5.20098        -0.081709      2.120841      0.218078
      9.65185      3.62775     10.43625        -0.387588      0.622825      0.943714
      9.70676      3.66389     15.70502        -1.082401     -0.001286      0.471809
     11.30752      6.60463      5.27791         0.359415     -0.400778      0.001080
     11.24296      6.45345     10.40021         0.817764     -0.094359      0.762472
     11.27351      6.45608     15.70343         0.695913      0.610355     -0.172654
      6.42172     -7.41953      5.13069         0.530507      0.232192      1.145886
      6.47725     -7.54328     10.32812        -0.806354      0.973937      0.680207
      6.45647     -7.40804      0.12875        -0.481889      0.038322     -0.728517
      8.07197     -4.51542      5.26674        -0.417364      0.505544     -0.577290
      8.09208     -4.59911     10.51085        -0.768855     -0.177308     -0.276263
      8.11288     -4.61281     15.65140        -0.806382     -0.799492      0.513162
      9.68151     -1.57317      5.23604        -0.048484     -1.753317     -0.671827
      9.58920     -1.77470     10.59677         0.228737     -0.803264     -0.287184
      9.61512     -1.92823     15.69174        -0.102951      0.222950      1.011975
     11.33467      1.03653      5.23161         0.838074     -0.566166      0.056507
     11.15791      0.79488     10.46770         0.494157      1.306913      0.498944
     11.22875      0.81932     15.60225         0.218946      0.210281      1.079484
     12.89373      3.80058      5.23729        -0.022096     -0.899579      0.185847
     12.82432      3.65004     10.51734         0.126734     -0.175557      0.291516
     12.83350      3.69517      0.00854         0.579730     -0.547942     -0.671377
      8.07692    -10.17059      5.29030         0.504611     -0.995001     -0.583087
      8.06728    -10.21960     10.54477        -0.239556     -0.856639     -0.065527
      8.01965    -10.23104      0.00154        -0.155257     -0.553253     -0.697226
      9.65449     -7.42276      5.20300        -0.675833      0.677604      0.974199
      9.66562     -7.45894     10.42900        -0.175078      0.252554      1.021347
      9.61266     -7.46052      0.13001         0.283475      0.298705     -1.195126
     11.10083     -4.62945      5.33179         0.573509      0.647733     -0.408854
     11.22942     -4.71122     10.38976         0.433137      0.246452      1.146866
     11.29266     -4.66549      0.07413        -0.072108     -0.525596     -0.920416
     12.88967     -1.95620      5.24604        -1.000597      1.531649      0.262236
     12.70867     -1.89456     10.53889         1.950486     -0.244359     -0.277988
     12.87004     -1.90271      0.02160         0.654951     -0.403819      0.028048
     14.58042      0.94960      5.21249        -0.862629     -0.172959      0.305253
     14.44599      0.90001     10.43730        -0.405487     -0.463023     -1.487072
     14.46573      0.92473     15.64638        -0.183812     -0.082966      0.602577
      1.64297     -0.97758      2.70456        -0.794949      0.332332      0.081014
      1.69289     -0.92117      7.92503        -1.365605     -0.339444      0.324585
      1.70360     -0.90280     13.12879         0.102090     -0.626395     -0.605759
      3.20262      1.84196      2.59110         0.274283     -0.445413      0.218311
      3.27568      1.88448      7.83427        -0.792098      0.551745      0.231720
      3.15402      1.96100     13.04042         0.196958     -0.891628      0.392014
      4.78501      4.65094      2.63370         0.158781      0.013502      0.090991
      4.83319      4.61597      7.84803        -0.678715      0.792823      0.801152
      4.87876      4.63078     13.12524        -0.017298     -0.759299      0.345438
      6.41603      7.37938      2.55128        -0.145404      0.047265      1.139537
      6.42986      7.44542      7.82045         0.682806     -0.086450      0.784619
      6.37476      7.50277     12.96641         0.399393      0.328739      1.865927
      8.04235     10.15400      2.62320        -0.104990     -0.042043     -0.470725
      8.08554     10.20854      7.84167         0.617879      0.048151      0.083258
      8.08687     10.22820     13.33227        -0.731064      0.207996     -1.529424
      3.26916     -3.69978      2.66353         0.336203      0.373497      0.273616
      3.20603     -3.70499      7.95386         0.520132      0.070174     -0.317488
      3.17459     -3.75360     13.08319         0.416064     -0.059912     -0.008119
      4.86642     -0.87179      2.59651         0.260468     -0.048388     -0.476596
      4.86287     -0.75170      7.86936        -0.246930     -0.562538     -0.666231
      4.86129     -0.99640     13.20947        -0.612151      0.159978     -0.671504
      6.45999      1.85453      2.56174         0.786000      1.463154      0.775582
      6.39801      1.96825      7.97111         0.650107      0.494665     -1.953165
      6.38109      1.68162     13.18143         0.570105      0.926162     -0.776762
      8.16074      4.65882      2.53418        -1.705217     -0.101164      0.437797
      8.07166      4.67061      7.79447        -0.648742     -0.500630      1.033685
      8.00801      4.62443     13.22275         0.398737     -0.237674     -0.750161
      9.71834      7.38890      2.58415        -0.138053     -0.571669      0.562178
      9.68684      7.37731      7.88860         0.193594      0.208164      0.434693
      9.55945      7.43001     13.07295         0.639988      0.221299      0.002972
      4.83037     -6.43351      2.65044        -0.431381      1.054914     -0.590956
      4.94781     -6.50487      7.75560        -1.427016      1.730731      0.363605
      4.91816     -6.57430     13.02863        -1.353668     -0.013649      0.243448
      6.46433     -3.56905      2.51517         0.368872     -1.667210      0.831926
      6.43446     -3.43595      7.80474         0.692855     -1.765558      0.268597
      6.43093     -3.89543     13.00172        -0.258839      1.125522      0.058455
      8.15302     -0.83236      2.54257        -0.543799      0.041407      0.579231
      8.07576     -0.69923      7.81823         0.062123     -1.174300      0.359786
      7.85732     -0.94654     13.23059         1.910792     -0.462952     -1.830429
      9.80819      1.89669      2.56537        -0.713617     -0.731306     -0.076317
      9.63331      1.98624      7.82693         0.682748     -0.996330      0.685865
      9.68506      1.89996     13.13303        -0.716082     -0.112522     -0.339437
     11.34191      4.63331      2.57386        -0.642698      0.753987      0.898920
     11.30625      4.64676      7.82172        -0.117442      0.127181      1.146151
     11.20983      4.77376     13.15698         0.603344     -1.596326     -1.074900
      6.46718     -9.28100      2.67469        -0.662738     -0.237321     -0.865279
      6.42971     -9.30299      7.85415        -0.208866     -0.339637     -0.226663
      6.43350     -9.30301     13.10150        -0.591222     -1.102567      0.820391
      8.04173     -6.44240      2.71332        -0.026243      0.428472     -1.554843
      8.01867     -6.44444      7.86253         0.440569      0.477443     -0.329657
      7.93969     -6.62565     13.12844         1.642898      0.698657     -0.224370
      9.68178     -3.75503      2.63943        -0.148594      1.044666      0.666759
      9.65459     -3.60196      7.92039        -0.537227     -0.481375     -0.154473
      9.70011     -3.73731     13.11281        -0.818236     -0.057834     -0.436510
     11.25392     -0.92766      2.52227         0.579875     -1.228145      1.321323
     11.18738     -0.90504      7.82696         0.412978     -0.948299      0.331368
     11.22298     -1.03719     13.23455        -0.387876      0.652748     -1.430824
     12.87592      1.81938      2.53185         0.632284      0.354320      0.890683
     12.80467      1.80642      7.87066         0.612829      0.032728     -0.018844
     12.82951      1.69712     13.02315        -0.742717      2.100218      0.660845
      8.05721    -12.15005      2.52061         0.182069     -0.033683      0.895673
      8.03560    -12.09820      7.81063        -0.107421     -0.452976      0.484015
      8.02490    -12.12139     12.96026         0.510845      0.721101      1.358278
      9.54909     -9.33505      2.68652         1.053532     -0.568182     -0.062785
      9.58957     -9.30558      7.90688         0.471257      0.235476      0.265698
      9.71804     -9.22168     13.18350        -0.574085     -0.333160     -0.690078
     11.24379     -6.51560      2.67296        -0.371472     -0.292139     -0.702719
     11.20870     -6.49997      7.88935         0.129616     -0.572148     -0.477287
     11.32138     -6.55229     13.14875        -1.320220      0.470497      0.090383
     12.86585     -3.79800      2.67658         0.254116      0.720731     -0.550614
     12.92806     -3.75146      7.87281        -0.763044      0.525043      0.020097
     12.81170     -3.70395     13.02972         0.500757     -0.477228      0.439800
     14.46637     -0.96245      2.71705         0.094250      0.129554     -0.578647
     14.46422     -1.01376      7.85800         0.730248      0.666819      0.703754
     14.55454     -0.83752     13.05718        -1.124374     -1.172885      0.204580
      1.66127      0.85114      1.95390        -0.625631      0.163060     -0.639262
      1.67073      0.90956      7.24053        -0.389986      0.435507      0.113249
      1.60734      0.91934     12.39011         0.146067      0.124524     -0.024842
      3.16447      3.67038      2.06054        -0.129068      1.014840     -0.783847
      3.16187      3.78277      7.24813         0.427495     -0.667835     -0.207015
      3.25422      3.78829     12.41444        -0.239685     -0.226304      0.701434
      4.77204      6.51580      1.99038         0.119740     -0.548147     -0.414987
      4.83707      6.50995      7.26350        -0.799036      0.253208      0.542086
      4.85036      6.44973     12.47092        -0.393424      0.173573     -0.300868
      6.41108      9.21680      1.91461         0.114148      0.664741      1.249024
      6.49222      9.31321      7.19933        -0.571749     -0.463542     -0.450876
      6.43907      9.38817     12.41530         0.278625     -0.323757      0.877299
      8.01818     12.04335      2.05384         0.601299      0.101468     -0.270122
      8.12028     12.06419      7.24304        -0.459624      0.054529     -0.235978
      8.08694     12.09977     12.61724         0.238869     -0.450889     -0.772095
      3.24109     -1.80751      2.03723         0.257363     -0.735354     -0.101591
      3.26928     -1.81113      7.28670         0.646435     -0.003069      0.627271
      3.34841     -1.88748     12.46475        -1.409156     -0.010016      0.123942
      4.87967      0.98695      1.95825        -1.023786     -0.522584     -0.596644
      4.88119      1.06401      7.15217        -0.247495     -0.311639      0.055580
      4.73692      0.87119     12.49704         0.535396     -0.025071      0.070560
      6.41205      3.79138      1.91947         0.560840     -0.668863      0.811131
      6.40251      3.81358      7.21889         1.218722     -0.917360     -1.058864
      6.47839      3.57322     12.60973        -0.652783      0.311013     -0.592042
      8.04911      6.52900      1.98090         0.600348     -0.203078     -0.572449
      8.07560      6.49572      7.20692        -0.120274      0.722666     -0.132083
      7.91927      6.46584     12.47727         0.982506     -0.290666      0.139681
      9.72966      9.23422      2.10407        -0.416827      0.852007     -0.814682
      9.73416      9.22785      7.23963        -0.535739      0.410886     -0.240430
      9.58022      9.33039     12.48086         0.169638     -0.729760     -0.312976
      4.84841     -4.54043      1.84862         0.266683     -0.767596      0.547612
      4.86556     -4.48507      7.22192         0.141711     -0.984917      0.245094
      4.78006     -4.75089     12.38498         0.324499      0.581795      0.045402
      6.51679     -1.78106      1.91029        -0.386946      0.980525     -0.232592
      6.45710     -1.61022      7.15752         0.119070     -0.100444      0.096149
      6.39109     -1.94779     12.40494         0.145990      0.276088      1.535380
      8.12585      1.04456      1.92311         0.223813     -0.515797      0.046320
      8.04286      1.12511      7.21007        -0.447302     -0.031419      0.007216
      8.08130      0.85733     12.47889        -0.884326      0.566463      1.002728
      9.71188      3.71477      1.95229         0.771802      0.241154     -0.530820
      9.70359      3.77247      7.19631        -0.417960      0.472872     -0.720361
      9.63185      3.74641     12.47038         0.014375     -0.019856      0.066901
     11.34786      6.49305      1.93252        -0.417588      0.193108      0.173239
     11.35332      6.49019      7.25413        -0.590200      0.608255     -0.569424
     11.24674      6.56415     12.43487        -0.154784     -0.105564     -0.246000
      6.40312     -7.36424      2.09621         0.830606     -0.883815     -0.375147
      6.46592     -7.42169      7.17829         0.774271     -1.022181     -0.775022
      6.43248     -7.54474     12.32778         0.095447      0.449705      0.079139
      8.14171     -4.60545      1.89789        -1.424646     -0.484894      0.378642
      8.08281     -4.56624      7.19873        -0.674284      0.237704      0.765710
      8.07674     -4.73396     12.47966         0.087426      0.014449     -0.138586
      9.66915     -1.91160      1.96650        -0.025609      0.509403     -0.685951
      9.58027     -1.81873      7.15194         0.219430      0.861699      0.833339
      9.55559     -1.81586     12.54725         0.002482     -0.814955      0.196799
     11.34260      0.83288      1.87075        -0.802162      1.587570     -0.275389
     11.17906      0.90039      7.22977         0.296370      1.156712     -0.736055
     11.15128      0.82608     12.49924         0.875570     -0.178199     -0.535927
     12.87975      3.71884      1.95149         0.864763     -0.541709      0.302436
     12.84072      3.68468      7.23037         0.973243     -0.140241     -0.449841
     12.83301      3.68646     12.51358        -0.089789     -0.134197     -0.156021
      8.00213    -10.26375      1.96138         0.044366     -0.050449      0.214135
      8.04304    -10.24105      7.21344        -0.386078      0.041465      0.335627
      8.07389    -10.21738     12.53158         0.279977      0.167796     -0.390168
      9.57129     -7.52804      2.05435         0.536883      1.339121      0.387483
      9.58718     -7.47244      7.21823         0.460212      0.690496     -0.008086
      9.65026     -7.40283     12.45307         0.083153     -0.332420      0.034353
     11.26025     -4.66083      2.01352         0.210996     -0.462705     -0.118746
     11.21195     -4.62949      7.29441         0.536964      0.038940     -0.115967
     11.23468     -4.69747     12.43620         0.523574     -0.141705     -0.511146
     12.91397     -1.89927      1.99873        -0.458915     -0.514525     -0.069266
     12.83295     -1.84935      7.24822        -0.205786     -0.772228     -0.481521
     12.82996     -1.84534     12.51909         0.520307      0.514630     -0.594752
     14.47635      0.86732      1.93589         0.299774      0.066916     -0.146894
     14.45981      0.88901      7.20593         0.066629      0.046263      0.105031
     14.45851      0.97886     12.32814         0.184739     -0.777039      1.341374
      1.60709     -0.96092      4.68078        -0.261397      0.057051     -0.284378
      1.58291     -1.03034      9.94509         0.496620      0.278127     -0.895268
      1.63953     -1.01995     15.07488        -0.579615      0.272724      0.480791
      3.17534      1.91962      4.55491         0.053981     -0.333582      0.396903
      3.20198      1.81489      9.79233         0.363789     -0.517281      0.604477
      3.21806      1.85070     15.03822        -0.350615      0.302035     -0.139013
      4.77911      4.73992      4.60217        -0.145310     -0.204175      0.327880
      4.91023      4.50346      9.85942        -0.846894      0.742154      0.055828
      4.83448      4.53297     15.10086        -0.509016      0.214367     -0.096172
      6.41044      7.39245      4.63238         0.501642      0.101109     -0.932941
      6.45352      7.38831      9.84717        -0.347239      0.251522     -0.363705
      6.41507      7.41330     15.05678        -0.051898     -0.050551     -0.442122
      8.05469     10.13716      4.57720        -0.034483     -0.622422      0.180272
      8.08225     10.21710      9.79444        -0.468579     -0.539517      0.528041
      8.07947     10.15185     15.24469        -0.212077      0.512280      0.303564
      3.25384     -3.59733      4.64900        -0.053079      0.061909     -0.120289
      3.20994     -3.70725      9.95811         0.259161     -0.233902     -1.111579
      3.16174     -3.73710     15.08824         0.210174      0.015251     -0.146382
      4.83946     -0.71121      4.53164        -0.309154     -0.801091      0.661236
      4.85027     -0.84074      9.78457         0.165016     -1.456638      0.420327
      4.79159     -0.97836     15.15800         0.048622      0.173017     -0.453912
      6.50845      2.05692      4.56157        -0.185262     -1.447481     -0.269306
      6.40999      1.79885      9.85324         0.215394     -0.393602      0.972334
      6.41312      1.69985     15.10888        -0.025063      0.732863     -0.218162
      8.14973      4.75608      4.50641        -0.390858     -0.581506      0.658425
      8.00416      4.50867      9.82140        -0.098581      0.195650      0.069216
      8.00301      4.54972     15.16882         0.582504      0.098720     -0.191123
      9.72136      7.44580      4.57590        -0.166705     -0.061609     -0.243609
      9.62579      7.33867      9.89933        -0.812921      0.353086     -0.606376
      9.65602      7.34233     15.07258        -0.380426      0.345462      0.104907
      4.86711     -6.39278      4.60775        -0.451856      0.207741      0.206648
      4.83247     -6.53970      9.68621         0.198678     -0.423487      1.276604
      4.87465     -6.51199     15.01106        -0.284717     -0.896056      0.377528
      6.47940     -3.50169      4.55597        -0.090341     -0.262923     -0.033413
      6.47474     -3.66611      9.78063        -0.185138      0.667620      0.634560
      6.45385     -3.77345     14.97039         0.308346      0.956187      0.238049
      8.13566     -0.64097      4.55815        -0.922987     -0.512663     -0.244311
      8.08556     -0.85318      9.80758        -0.866691     -0.325511     -0.020040
      8.01377     -0.92853     15.11684         0.413191     -0.249857      0.285353
      9.83136      2.04695      4.53203        -0.687271     -1.672416     -0.106830
      9.63168      1.81229      9.77099        -0.408578     -0.264742      0.948443
      9.63221      1.80524     15.09514         0.563313      0.455897     -0.574355
     11.34794      4.78540      4.59049        -0.213436     -0.588084     -0.449132
     11.23427      4.55853      9.85231         0.450011      0.718678     -0.794586
     11.24971      4.59362     15.10657         0.158335      0.717552     -0.353744
      6.49765     -9.31811      4.61827        -0.361504      0.977553     -0.161299
      6.43447     -9.41555      9.82041        -0.115707      0.340170     -0.122686
      6.38003     -9.27516     15.17570         0.608277      0.041835     -0.892874
      8.01085     -6.40856      4.60436         0.667580     -0.077499      0.926465
      8.02798     -6.45501      9.84497         0.606467     -0.635576     -0.423301
      8.03699     -6.50729     15.11071        -0.053703     -0.439316      0.005199
      9.65535     -3.51810      4.60877        -0.122508     -0.606851     -0.013188
      9.66888     -3.63804      9.90557        -0.077945     -0.157093     -0.433617
      9.70847     -3.73560     15.06795         0.179837     -0.177546     -0.130284
     11.31267     -0.80791      4.55247         0.636214     -0.432126     -0.122464
     11.19961     -0.99101      9.81406        -0.437575     -0.054963     -0.268079
     11.25027     -1.07145     15.13556        -0.276776      0.858510      0.237760
     12.96092      1.94335      4.56378        -0.132504     -0.415035     -0.221401
     12.76835      1.77430      9.84890         0.333647      0.219308      0.064315
     12.77658      1.80734     15.04478         1.144324      0.228661     -0.363004
      8.12713    -12.05935      4.57900        -0.199575      0.175091     -0.281742
      7.99002    -12.11241      9.80598         0.468430      0.530421      0.028840
      8.05840    -12.14218     15.00583        -0.120624      0.446308      0.107459
      9.70024     -9.24582      4.64826        -1.219133     -0.438518     -0.600868
      9.67070     -9.34854      9.90866        -0.156527      0.420128     -0.915075
      9.65400     -9.30532     15.14806        -0.126738      0.065552     -0.102929
     11.20894     -6.44125      4.59951         0.507571     -0.191640      0.826249
     11.31766     -6.57859      9.82627        -0.250608     -0.203123      0.323978
     11.22325     -6.54559     15.14345         0.677515     -0.270514      0.025719
     12.76668     -3.77142      4.62129         0.807197     -0.424713      0.266205
     12.85229     -3.76124      9.84145         0.325354      0.026258      0.127607
     12.84029     -3.74721     15.01821         0.066542      0.261065      0.479832
     14.47995     -0.97609      4.66877         0.388042      0.096677     -0.157087
     14.43851     -1.00181      9.90602         0.019598     -0.307952     -0.235050
     14.43383     -0.93831     15.02314         0.339926     -0.087151      0.475766
 -----------------------------------------------------------------------------------
    total drift:                               -0.003334     -0.004302     -0.029217


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.10783544 eV

  energy  without entropy=    -1811.10783544  energy(sigma->0) =    -1811.10783544
 


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


    POTLOK:  cpu time      1.1775: real time      1.1825


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.686247    1.091404
  FORCE total and by dimension   18.903679    2.120841
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.8318: real time     11.1536
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135936.10 KBytes
  max/ min on nodes  :       7001.29       4281.34

    ORTHCH:  cpu time      0.7333: real time      0.7378
     LOOP+:  cpu time    120.9026: real time    122.1432


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


    POTLOK:  cpu time      0.1454: real time      0.1464
    SETDIJ:  cpu time      1.0075: real time      1.0100
     EDDAV:  cpu time      6.0406: real time      6.0852
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1406: real time      0.1413
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3375: real time      7.3865

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4798530E+01  (-0.1203670E+03)
 number of electron    1200.0000001 magnetization       0.0019222
 augmentation part      -31.6127808 magnetization       0.0011367

  free energy =  -0.181590632734E+04  energy without entropy=  -0.181590632734E+04


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




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


    POTLOK:  cpu time      0.1643: real time      0.1663
    SETDIJ:  cpu time      1.0123: real time      1.0149
    EDDIAG:  cpu time      0.7678: real time      0.7727
  RMM-DIIS:  cpu time      3.4982: real time      3.5245
    ORTHCH:  cpu time      0.1589: real time      0.1598
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1386: real time      0.1393
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7438: real time      5.7812

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2115229E+01  (-0.2824580E+01)
 number of electron    1200.0000001 magnetization       0.0014637
 augmentation part      -31.6455161 magnetization       0.0010733

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0775
  1.0775

  free energy =  -0.181802155652E+04  energy without entropy=  -0.181802155652E+04


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




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


    POTLOK:  cpu time      0.1443: real time      0.1452
    SETDIJ:  cpu time      1.0103: real time      1.0130
    EDDIAG:  cpu time      0.7604: real time      0.7652
  RMM-DIIS:  cpu time      3.6168: real time      3.6421
    ORTHCH:  cpu time      0.1612: real time      0.1622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1417: real time      0.1425
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8384: real time      5.8738

 eigenvalue-minimisations  :  3525
 total energy-change (2. order) :-0.1031175E-01  (-0.3443119E+00)
 number of electron    1200.0000001 magnetization       0.0009793
 augmentation part      -31.6756965 magnetization       0.0010039

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3409
  1.3409  1.3409

  free energy =  -0.181803186826E+04  energy without entropy=  -0.181803186826E+04


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




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


    POTLOK:  cpu time      0.1429: real time      0.1438
    SETDIJ:  cpu time      1.0174: real time      1.0202
    EDDIAG:  cpu time      0.7623: real time      0.7670
  RMM-DIIS:  cpu time      3.4913: real time      3.5137
    ORTHCH:  cpu time      0.1658: real time      0.1667
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1422: real time      0.1429
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7256: real time      5.7581

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) : 0.1009966E+00  (-0.6013290E-01)
 number of electron    1200.0000001 magnetization       0.0005512
 augmentation part      -31.7786800 magnetization       0.0008777

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5175
  2.2216  0.9852  1.3457

  free energy =  -0.181793087169E+04  energy without entropy=  -0.181793087169E+04


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




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


    POTLOK:  cpu time      0.1461: real time      0.1470
    SETDIJ:  cpu time      1.0099: real time      1.0126
    EDDIAG:  cpu time      0.7688: real time      0.7735
  RMM-DIIS:  cpu time      3.5942: real time      3.6226
    ORTHCH:  cpu time      0.1583: real time      0.1592
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1403: real time      0.1410
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8215: real time      5.8598

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) : 0.2161436E-03  (-0.2188530E-01)
 number of electron    1200.0000001 magnetization       0.0003777
 augmentation part      -31.8172575 magnetization       0.0006592

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4853
  2.2940  1.3766  1.3766  0.8941

  free energy =  -0.181793065555E+04  energy without entropy=  -0.181793065555E+04


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




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


    POTLOK:  cpu time      0.1435: real time      0.1444
    SETDIJ:  cpu time      1.0129: real time      1.0156
    EDDIAG:  cpu time      0.7484: real time      0.7530
  RMM-DIIS:  cpu time      3.8123: real time      3.8444
    ORTHCH:  cpu time      0.1599: real time      0.1609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1396: real time      0.1403
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.0203: real time      6.0622

 eigenvalue-minimisations  :  3655
 total energy-change (2. order) :-0.2597990E-02  (-0.4538176E-02)
 number of electron    1200.0000001 magnetization       0.0002412
 augmentation part      -31.7868309 magnetization       0.0003551

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4432
  2.6100  1.4485  1.4485  0.9343  0.7749

  free energy =  -0.181793325354E+04  energy without entropy=  -0.181793325354E+04


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




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


    POTLOK:  cpu time      0.1610: real time      0.1667
    SETDIJ:  cpu time      1.0109: real time      1.0139
    EDDIAG:  cpu time      0.7584: real time      0.7634
  RMM-DIIS:  cpu time      3.7111: real time      3.7378
    ORTHCH:  cpu time      0.1607: real time      0.1618
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1412: real time      0.1419
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.9472: real time      5.9895

 eigenvalue-minimisations  :  3628
 total energy-change (2. order) :-0.5985482E-03  (-0.6895786E-03)
 number of electron    1200.0000001 magnetization       0.0001556
 augmentation part      -31.7828249 magnetization       0.0002336

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4648
  2.9228  1.8165  1.1947  1.1947  0.9729  0.6871

  free energy =  -0.181793385209E+04  energy without entropy=  -0.181793385209E+04


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




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


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      1.0055: real time      1.0085
    EDDIAG:  cpu time      0.8901: real time      0.8954
  RMM-DIIS:  cpu time      3.1077: real time      3.1349
    ORTHCH:  cpu time      0.1605: real time      0.1614
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.3089: real time      5.3465

 eigenvalue-minimisations  :  2956
 total energy-change (2. order) :-0.4046860E-04  (-0.1065241E-03)
 number of electron    1200.0000001 magnetization       0.0001556
 augmentation part      -31.7828249 magnetization       0.0002336

  free energy =  -0.181793389255E+04  energy without entropy=  -0.181793389255E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.388   0.375   2.769
    2        1.005   1.381   0.373   2.759
    3        1.003   1.368   0.366   2.737
    4        1.006   1.392   0.377   2.775
    5        1.006   1.385   0.374   2.765
    6        1.007   1.396   0.378   2.781
    7        1.005   1.382   0.372   2.760
    8        1.004   1.378   0.372   2.753
    9        1.001   1.357   0.361   2.720
   10        1.008   1.405   0.385   2.798
   11        1.002   1.370   0.368   2.740
   12        1.006   1.376   0.369   2.751
   13        1.002   1.366   0.366   2.734
   14        0.998   1.333   0.349   2.679
   15        0.998   1.342   0.354   2.695
   16        1.000   1.353   0.359   2.712
   17        1.005   1.391   0.378   2.774
   18        1.008   1.401   0.380   2.789
   19        1.008   1.401   0.381   2.790
   20        1.014   1.432   0.394   2.840
   21        1.012   1.430   0.395   2.837
   22        1.001   1.349   0.357   2.707
   23        1.010   1.399   0.377   2.787
   24        1.007   1.395   0.379   2.782
   25        1.008   1.401   0.381   2.790
   26        1.003   1.363   0.363   2.729
   27        1.001   1.366   0.366   2.734
   28        0.999   1.352   0.361   2.712
   29        0.999   1.356   0.362   2.717
   30        1.003   1.363   0.363   2.729
   31        1.002   1.356   0.360   2.719
   32        0.998   1.338   0.354   2.691
   33        1.002   1.350   0.358   2.710
   34        1.001   1.356   0.361   2.718
   35        1.010   1.405   0.383   2.798
   36        1.012   1.423   0.393   2.827
   37        1.006   1.390   0.376   2.772
   38        1.017   1.449   0.402   2.869
   39        1.015   1.450   0.405   2.871
   40        1.010   1.406   0.384   2.800
   41        1.004   1.370   0.365   2.740
   42        1.013   1.439   0.400   2.852
   43        1.012   1.424   0.391   2.827
   44        1.000   1.351   0.359   2.710
   45        1.006   1.391   0.377   2.775
   46        1.007   1.402   0.385   2.795
   47        1.004   1.380   0.374   2.758
   48        1.004   1.374   0.368   2.746
   49        1.001   1.350   0.357   2.708
   50        1.002   1.355   0.359   2.716
   51        1.005   1.380   0.372   2.757
   52        1.001   1.353   0.359   2.713
   53        1.011   1.408   0.382   2.800
   54        1.016   1.453   0.406   2.876
   55        1.009   1.403   0.382   2.794
   56        1.009   1.400   0.379   2.789
   57        1.014   1.438   0.400   2.852
   58        1.006   1.391   0.376   2.773
   59        1.000   1.350   0.357   2.707
   60        1.002   1.369   0.367   2.738
   61        1.010   1.415   0.388   2.812
   62        1.002   1.369   0.367   2.738
   63        1.001   1.352   0.359   2.712
   64        1.007   1.397   0.380   2.783
   65        1.002   1.370   0.367   2.740
   66        1.004   1.371   0.366   2.741
   67        1.006   1.385   0.374   2.764
   68        1.001   1.367   0.368   2.737
   69        1.006   1.389   0.375   2.770
   70        1.002   1.360   0.362   2.724
   71        1.004   1.370   0.366   2.739
   72        1.005   1.386   0.375   2.766
   73        0.998   1.334   0.351   2.683
   74        1.004   1.372   0.369   2.746
   75        1.003   1.366   0.366   2.734
   76        1.003   1.370   0.366   2.739
   77        1.004   1.370   0.366   2.739
   78        1.002   1.363   0.365   2.730
   79        1.006   1.387   0.374   2.768
   80        1.011   1.414   0.387   2.811
   81        1.006   1.385   0.374   2.765
   82        1.002   1.367   0.365   2.734
   83        1.003   1.365   0.364   2.732
   84        1.009   1.408   0.385   2.802
   85        1.002   1.369   0.366   2.737
   86        1.004   1.378   0.371   2.753
   87        1.005   1.375   0.370   2.751
   88        1.002   1.375   0.372   2.750
   89        1.004   1.376   0.370   2.750
   90        1.003   1.361   0.361   2.724
   91        1.005   1.380   0.371   2.756
   92        1.003   1.365   0.364   2.732
   93        0.997   1.340   0.355   2.692
   94        1.007   1.398   0.381   2.786
   95        1.013   1.438   0.401   2.852
   96        1.012   1.427   0.393   2.833
   97        1.004   1.366   0.365   2.735
   98        1.011   1.417   0.389   2.817
   99        1.016   1.446   0.402   2.865
  100        1.002   1.363   0.364   2.730
  101        1.007   1.391   0.376   2.774
  102        1.006   1.387   0.374   2.767
  103        1.009   1.409   0.385   2.803
  104        1.006   1.385   0.373   2.764
  105        1.000   1.352   0.360   2.712
  106        1.002   1.355   0.359   2.717
  107        1.001   1.350   0.359   2.710
  108        1.007   1.390   0.376   2.773
  109        0.998   1.321   0.344   2.662
  110        0.998   1.329   0.349   2.675
  111        1.008   1.396   0.380   2.785
  112        1.004   1.376   0.370   2.750
  113        1.009   1.410   0.385   2.804
  114        1.014   1.434   0.397   2.846
  115        1.013   1.428   0.394   2.835
  116        1.011   1.423   0.392   2.826
  117        1.006   1.382   0.372   2.759
  118        1.007   1.403   0.383   2.793
  119        1.008   1.403   0.381   2.793
  120        1.004   1.365   0.363   2.731
  121        1.006   1.398   0.381   2.786
  122        1.007   1.403   0.384   2.793
  123        0.999   1.339   0.353   2.691
  124        1.010   1.408   0.384   2.802
  125        1.001   1.365   0.366   2.732
  126        1.002   1.365   0.364   2.731
  127        1.006   1.384   0.372   2.762
  128        1.003   1.369   0.366   2.739
  129        1.004   1.381   0.372   2.757
  130        1.004   1.369   0.367   2.740
  131        1.008   1.397   0.380   2.784
  132        1.009   1.410   0.385   2.804
  133        1.005   1.382   0.373   2.759
  134        1.003   1.364   0.364   2.731
  135        1.005   1.380   0.372   2.757
  136        1.002   1.359   0.362   2.724
  137        1.006   1.381   0.372   2.758
  138        1.007   1.392   0.378   2.777
  139        1.009   1.411   0.386   2.806
  140        1.005   1.389   0.375   2.769
  141        1.003   1.372   0.367   2.742
  142        1.005   1.386   0.375   2.766
  143        1.008   1.398   0.380   2.786
  144        1.000   1.351   0.358   2.709
  145        1.009   1.406   0.382   2.798
  146        1.004   1.378   0.371   2.753
  147        1.005   1.379   0.371   2.755
  148        1.003   1.367   0.364   2.734
  149        0.994   1.308   0.339   2.641
  150        1.003   1.376   0.373   2.751
  151        1.241   2.441   0.000   3.682
  152        1.240   2.440   0.000   3.680
  153        1.240   2.444   0.000   3.684
  154        1.240   2.456   0.000   3.696
  155        1.240   2.460   0.000   3.700
  156        1.240   2.448   0.000   3.688
  157        1.240   2.455   0.000   3.694
  158        1.240   2.447   0.000   3.687
  159        1.240   2.430   0.000   3.670
  160        1.240   2.446   0.000   3.686
  161        1.240   2.436   0.000   3.676
  162        1.241   2.443   0.000   3.685
  163        1.240   2.439   0.000   3.679
  164        1.240   2.453   0.000   3.693
  165        1.241   2.446   0.000   3.687
  166        1.240   2.453   0.000   3.693
  167        1.240   2.439   0.000   3.679
  168        1.239   2.471   0.000   3.710
  169        1.240   2.456   0.000   3.696
  170        1.240   2.456   0.000   3.695
  171        1.240   2.449   0.000   3.689
  172        1.240   2.455   0.000   3.695
  173        1.240   2.459   0.000   3.699
  174        1.241   2.460   0.000   3.701
  175        1.240   2.452   0.000   3.692
  176        1.240   2.445   0.000   3.685
  177        1.241   2.435   0.000   3.676
  178        1.240   2.441   0.000   3.681
  179        1.240   2.440   0.000   3.680
  180        1.240   2.450   0.000   3.690
  181        1.242   2.436   0.000   3.678
  182        1.241   2.444   0.000   3.685
  183        1.241   2.443   0.000   3.684
  184        1.241   2.445   0.000   3.686
  185        1.241   2.447   0.000   3.688
  186        1.241   2.441   0.000   3.682
  187        1.240   2.467   0.000   3.707
  188        1.240   2.457   0.000   3.697
  189        1.240   2.450   0.000   3.690
  190        1.240   2.455   0.000   3.695
  191        1.240   2.452   0.000   3.692
  192        1.240   2.448   0.000   3.688
  193        1.240   2.454   0.000   3.694
  194        1.240   2.455   0.000   3.695
  195        1.241   2.443   0.000   3.684
  196        1.241   2.442   0.000   3.683
  197        1.242   2.431   0.000   3.672
  198        1.242   2.430   0.000   3.672
  199        1.241   2.448   0.000   3.689
  200        1.240   2.445   0.000   3.686
  201        1.241   2.451   0.000   3.691
  202        1.240   2.464   0.000   3.704
  203        1.240   2.459   0.000   3.699
  204        1.241   2.465   0.000   3.706
  205        1.240   2.450   0.000   3.690
  206        1.240   2.449   0.000   3.689
  207        1.241   2.448   0.000   3.689
  208        1.239   2.450   0.000   3.689
  209        1.240   2.452   0.000   3.691
  210        1.241   2.448   0.000   3.688
  211        1.240   2.443   0.000   3.683
  212        1.239   2.455   0.000   3.694
  213        1.241   2.447   0.000   3.688
  214        1.240   2.443   0.000   3.683
  215        1.240   2.450   0.000   3.690
  216        1.240   2.460   0.000   3.700
  217        1.240   2.451   0.000   3.691
  218        1.240   2.437   0.000   3.677
  219        1.240   2.447   0.000   3.687
  220        1.240   2.455   0.000   3.695
  221        1.240   2.444   0.000   3.684
  222        1.240   2.447   0.000   3.687
  223        1.240   2.443   0.000   3.683
  224        1.241   2.437   0.000   3.678
  225        1.240   2.434   0.000   3.675
  226        1.240   2.457   0.000   3.697
  227        1.241   2.448   0.000   3.688
  228        1.240   2.444   0.000   3.684
  229        1.240   2.448   0.000   3.689
  230        1.240   2.455   0.000   3.696
  231        1.240   2.443   0.000   3.683
  232        1.240   2.459   0.000   3.699
  233        1.240   2.454   0.000   3.695
  234        1.240   2.449   0.000   3.689
  235        1.240   2.447   0.000   3.687
  236        1.240   2.436   0.000   3.676
  237        1.240   2.443   0.000   3.683
  238        1.241   2.433   0.000   3.674
  239        1.240   2.455   0.000   3.695
  240        1.242   2.436   0.000   3.678
  241        1.241   2.449   0.000   3.690
  242        1.241   2.443   0.000   3.683
  243        1.241   2.446   0.000   3.687
  244        1.240   2.437   0.000   3.678
  245        1.240   2.451   0.000   3.691
  246        1.239   2.458   0.000   3.698
  247        1.240   2.464   0.000   3.703
  248        1.241   2.451   0.000   3.692
  249        1.239   2.467   0.000   3.707
  250        1.240   2.458   0.000   3.699
  251        1.241   2.453   0.000   3.694
  252        1.240   2.453   0.000   3.693
  253        1.240   2.454   0.000   3.694
  254        1.241   2.437   0.000   3.677
  255        1.240   2.434   0.000   3.674
  256        1.241   2.434   0.000   3.675
  257        1.241   2.445   0.000   3.685
  258        1.240   2.445   0.000   3.686
  259        1.242   2.428   0.000   3.670
  260        1.241   2.440   0.000   3.681
  261        1.241   2.444   0.000   3.685
  262        1.241   2.446   0.000   3.687
  263        1.240   2.461   0.000   3.701
  264        1.239   2.459   0.000   3.698
  265        1.240   2.436   0.000   3.676
  266        1.240   2.468   0.000   3.709
  267        1.239   2.465   0.000   3.704
  268        1.240   2.464   0.000   3.704
  269        1.240   2.454   0.000   3.694
  270        1.239   2.450   0.000   3.689
  271        1.240   2.448   0.000   3.688
  272        1.240   2.434   0.000   3.675
  273        1.241   2.438   0.000   3.679
  274        1.240   2.440   0.000   3.680
  275        1.240   2.436   0.000   3.676
  276        1.240   2.448   0.000   3.688
  277        1.241   2.459   0.000   3.700
  278        1.241   2.446   0.000   3.687
  279        1.240   2.455   0.000   3.695
  280        1.241   2.450   0.000   3.691
  281        1.240   2.451   0.000   3.691
  282        1.240   2.463   0.000   3.702
  283        1.241   2.450   0.000   3.690
  284        1.240   2.453   0.000   3.693
  285        1.240   2.448   0.000   3.688
  286        1.241   2.439   0.000   3.680
  287        1.241   2.445   0.000   3.686
  288        1.241   2.433   0.000   3.673
  289        1.239   2.466   0.000   3.705
  290        1.239   2.451   0.000   3.690
  291        1.240   2.442   0.000   3.682
  292        1.240   2.446   0.000   3.686
  293        1.240   2.446   0.000   3.686
  294        1.240   2.444   0.000   3.684
  295        1.241   2.438   0.000   3.679
  296        1.240   2.450   0.000   3.690
  297        1.240   2.452   0.000   3.692
  298        1.240   2.439   0.000   3.680
  299        1.241   2.440   0.000   3.681
  300        1.240   2.443   0.000   3.683
--------------------------------------------------
tot        336.822 574.539  55.912 967.273



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1347: real time      0.1354
    FORLOC:  cpu time      0.0582: real time      0.0584
    FORNL :  cpu time      1.8518: real time      1.8628
    FORCOR:  cpu time      1.1861: real time      1.1899
    FORHAR:  cpu time      0.0717: real time      0.0719
    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  =     -1817.93389255 eV

  energy  without entropy=    -1817.93389255  energy(sigma->0) =    -1817.93389255
 
 d Force = 0.6980089E+01[-0.328E+01, 0.172E+02]  d Energy = 0.6826057E+01 0.154E+00
 d Force = 0.2307306E+02[-0.169E+02, 0.631E+02]  d Ewald  = 0.2280932E+02 0.264E+00


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


    POTLOK:  cpu time      1.1665: real time      1.1701


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.402216    0.616730
  FORCE total and by dimension   10.682081    1.296070
  Stress total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -6.826057  1 .order   -6.980089  -17.239468    3.279289
  (g-gl).g = 0.172E+02      g.g   = 0.172E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.172E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.83394  (harmonic =   0.84018) maximal distance =0.08532492
 next E    = -1818.206872   (d E  =  -7.09904)


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


    WAVPRE:  cpu time      0.0623: real time      0.0940
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135942.34 KBytes
  max/ min on nodes  :       6999.00       4286.51

    ORTHCH:  cpu time      0.7365: real time      0.7443
     LOOP+:  cpu time     53.0734: real time     53.4601


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


    POTLOK:  cpu time      0.1432: real time      0.1443
    SETDIJ:  cpu time      1.0062: real time      1.0092
     EDDAV:  cpu time      6.5506: real time      6.6026
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1411: real time      0.1419
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.8447: real time      7.9016

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.2202038E+00  (-0.3338848E+01)
 number of electron    1200.0000001 magnetization       0.0000889
 augmentation part      -31.7961738 magnetization       0.0005252

  free energy =  -0.181815405590E+04  energy without entropy=  -0.181815405590E+04


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




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


    POTLOK:  cpu time      0.1543: real time      0.1584
    SETDIJ:  cpu time      1.0100: real time      1.0131
    EDDIAG:  cpu time      0.7614: real time      0.7666
  RMM-DIIS:  cpu time      3.5041: real time      3.5304
    ORTHCH:  cpu time      0.1710: real time      0.1723
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1406: real time      0.1414
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7443: real time      5.7853

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5301895E-01  (-0.7239590E-01)
 number of electron    1200.0000001 magnetization       0.0000670
 augmentation part      -31.7922690 magnetization       0.0003432

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1139
  1.1139

  free energy =  -0.181820707485E+04  energy without entropy=  -0.181820707485E+04


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




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


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      1.0205: real time      1.0236
    EDDIAG:  cpu time      0.7523: real time      0.7576
  RMM-DIIS:  cpu time      3.6952: real time      3.7225
    ORTHCH:  cpu time      0.1706: real time      0.1716
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1420: real time      0.1428
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.9298: real time      5.9682

 eigenvalue-minimisations  :  3547
 total energy-change (2. order) : 0.2635633E-03  (-0.9017041E-02)
 number of electron    1200.0000001 magnetization       0.0000411
 augmentation part      -31.7906722 magnetization       0.0001213

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4051
  1.4051  1.4051

  free energy =  -0.181820681128E+04  energy without entropy=  -0.181820681128E+04


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




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


    POTLOK:  cpu time      0.1668: real time      0.1680
    SETDIJ:  cpu time      1.0123: real time      1.0154
    EDDIAG:  cpu time      0.7544: real time      0.7592
  RMM-DIIS:  cpu time      3.4537: real time      3.4827
    ORTHCH:  cpu time      0.1634: real time      0.1644
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1408: real time      0.1416
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6951: real time      5.7348

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2682436E-02  (-0.1798297E-02)
 number of electron    1200.0000001 magnetization       0.0000266
 augmentation part      -31.7947662 magnetization       0.0000301

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4567
  2.2445  1.0628  1.0628

  free energy =  -0.181820412885E+04  energy without entropy=  -0.181820412885E+04


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




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


    POTLOK:  cpu time      0.1422: real time      0.1434
    SETDIJ:  cpu time      1.0203: real time      1.0233
    EDDIAG:  cpu time      0.7541: real time      0.7688
  RMM-DIIS:  cpu time      3.8238: real time      3.8550
    ORTHCH:  cpu time      0.1601: real time      0.1610
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1404: real time      0.1411
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.0444: real time      6.0961

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.2596683E-03  (-0.5367452E-03)
 number of electron    1200.0000001 magnetization       0.0000187
 augmentation part      -31.7957588 magnetization       0.0000106

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  2.3920  1.2460  1.2460  0.8693

  free energy =  -0.181820438852E+04  energy without entropy=  -0.181820438852E+04


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1438: real time      0.1448
    SETDIJ:  cpu time      1.0133: real time      1.0164
    EDDIAG:  cpu time      0.7787: real time      0.7836
  RMM-DIIS:  cpu time      2.6933: real time      2.7122
    ORTHCH:  cpu time      0.8087: real time      0.8271
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.4384: real time      5.4847

 eigenvalue-minimisations  :  2505
 total energy-change (2. order) :-0.3638924E-04  (-0.6467580E-04)
 number of electron    1200.0000001 magnetization       0.0000187
 augmentation part      -31.7957588 magnetization       0.0000106

  free energy =  -0.181820442490E+04  energy without entropy=  -0.181820442490E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.376   2.772
    2        1.005   1.379   0.372   2.757
    3        1.003   1.365   0.364   2.732
    4        1.006   1.394   0.378   2.779
    5        1.007   1.390   0.376   2.772
    6        1.006   1.390   0.375   2.772
    7        1.005   1.384   0.373   2.762
    8        1.003   1.372   0.369   2.744
    9        1.000   1.352   0.358   2.710
   10        1.007   1.399   0.382   2.789
   11        1.002   1.367   0.367   2.736
   12        1.006   1.382   0.372   2.759
   13        1.001   1.363   0.365   2.729
   14        0.998   1.332   0.349   2.679
   15        0.997   1.332   0.350   2.679
   16        1.000   1.351   0.358   2.709
   17        1.004   1.390   0.378   2.772
   18        1.008   1.403   0.381   2.793
   19        1.008   1.399   0.380   2.787
   20        1.014   1.434   0.395   2.843
   21        1.012   1.430   0.396   2.837
   22        1.000   1.348   0.356   2.704
   23        1.010   1.401   0.378   2.789
   24        1.008   1.401   0.382   2.791
   25        1.007   1.401   0.381   2.789
   26        1.003   1.363   0.363   2.729
   27        1.001   1.364   0.365   2.730
   28        0.999   1.351   0.360   2.711
   29        0.999   1.355   0.362   2.716
   30        1.003   1.359   0.361   2.723
   31        1.002   1.356   0.360   2.719
   32        0.998   1.338   0.354   2.690
   33        1.003   1.357   0.362   2.722
   34        1.001   1.351   0.359   2.710
   35        1.008   1.395   0.378   2.781
   36        1.011   1.419   0.391   2.821
   37        1.005   1.384   0.373   2.762
   38        1.017   1.447   0.401   2.864
   39        1.016   1.457   0.408   2.882
   40        1.009   1.407   0.384   2.800
   41        1.005   1.375   0.368   2.748
   42        1.013   1.435   0.398   2.846
   43        1.012   1.424   0.391   2.827
   44        1.000   1.349   0.358   2.707
   45        1.006   1.388   0.375   2.769
   46        1.007   1.396   0.382   2.785
   47        1.003   1.375   0.372   2.750
   48        1.004   1.370   0.366   2.740
   49        1.001   1.349   0.357   2.708
   50        1.002   1.358   0.361   2.721
   51        1.005   1.384   0.374   2.764
   52        1.003   1.363   0.364   2.730
   53        1.011   1.410   0.383   2.804
   54        1.015   1.448   0.404   2.867
   55        1.008   1.401   0.381   2.790
   56        1.009   1.399   0.379   2.787
   57        1.013   1.437   0.399   2.849
   58        1.006   1.393   0.377   2.776
   59        1.000   1.349   0.357   2.706
   60        1.003   1.375   0.370   2.748
   61        1.010   1.415   0.388   2.812
   62        1.003   1.369   0.367   2.738
   63        1.000   1.350   0.358   2.708
   64        1.007   1.395   0.379   2.781
   65        1.001   1.365   0.365   2.731
   66        1.004   1.373   0.367   2.744
   67        1.006   1.385   0.373   2.764
   68        1.001   1.367   0.368   2.736
   69        1.005   1.388   0.374   2.768
   70        1.002   1.356   0.360   2.717
   71        1.003   1.367   0.364   2.734
   72        1.005   1.387   0.375   2.767
   73        0.998   1.333   0.351   2.681
   74        1.006   1.382   0.374   2.761
   75        1.003   1.363   0.364   2.730
   76        1.003   1.371   0.367   2.741
   77        1.004   1.370   0.366   2.740
   78        1.001   1.361   0.363   2.725
   79        1.007   1.396   0.379   2.781
   80        1.011   1.415   0.387   2.813
   81        1.006   1.381   0.373   2.760
   82        1.002   1.368   0.366   2.736
   83        1.003   1.372   0.368   2.743
   84        1.008   1.406   0.384   2.799
   85        1.003   1.370   0.367   2.739
   86        1.003   1.374   0.370   2.747
   87        1.006   1.376   0.371   2.753
   88        1.002   1.371   0.370   2.742
   89        1.004   1.381   0.372   2.758
   90        1.003   1.360   0.361   2.723
   91        1.005   1.378   0.370   2.753
   92        1.003   1.361   0.362   2.726
   93        0.997   1.340   0.355   2.691
   94        1.007   1.396   0.380   2.783
   95        1.013   1.438   0.400   2.850
   96        1.013   1.430   0.394   2.837
   97        1.003   1.364   0.364   2.731
   98        1.010   1.413   0.387   2.811
   99        1.016   1.440   0.398   2.855
  100        1.002   1.365   0.366   2.733
  101        1.007   1.391   0.377   2.775
  102        1.006   1.387   0.374   2.767
  103        1.009   1.409   0.385   2.803
  104        1.005   1.381   0.372   2.758
  105        0.999   1.345   0.357   2.700
  106        1.002   1.358   0.361   2.721
  107        1.002   1.358   0.363   2.722
  108        1.007   1.394   0.378   2.780
  109        0.997   1.319   0.343   2.659
  110        0.997   1.325   0.347   2.669
  111        1.009   1.395   0.380   2.784
  112        1.003   1.370   0.368   2.742
  113        1.008   1.405   0.383   2.796
  114        1.015   1.434   0.396   2.845
  115        1.011   1.421   0.390   2.822
  116        1.013   1.434   0.397   2.844
  117        1.006   1.383   0.373   2.761
  118        1.008   1.404   0.383   2.794
  119        1.009   1.409   0.385   2.803
  120        1.003   1.362   0.362   2.727
  121        1.005   1.391   0.378   2.773
  122        1.006   1.394   0.379   2.779
  123        0.999   1.340   0.353   2.692
  124        1.010   1.406   0.383   2.798
  125        1.001   1.365   0.365   2.731
  126        1.001   1.363   0.363   2.727
  127        1.007   1.395   0.377   2.779
  128        1.003   1.371   0.368   2.742
  129        1.004   1.379   0.371   2.754
  130        1.004   1.374   0.369   2.747
  131        1.007   1.397   0.380   2.785
  132        1.011   1.416   0.388   2.815
  133        1.004   1.379   0.371   2.754
  134        1.002   1.361   0.363   2.726
  135        1.004   1.374   0.369   2.747
  136        1.001   1.354   0.360   2.715
  137        1.005   1.376   0.370   2.750
  138        1.007   1.393   0.379   2.778
  139        1.009   1.411   0.386   2.806
  140        1.006   1.392   0.377   2.774
  141        1.003   1.367   0.365   2.734
  142        1.004   1.383   0.374   2.761
  143        1.007   1.391   0.377   2.775
  144        0.999   1.349   0.357   2.706
  145        1.008   1.402   0.380   2.790
  146        1.003   1.373   0.368   2.745
  147        1.006   1.384   0.373   2.763
  148        1.004   1.372   0.367   2.743
  149        0.994   1.307   0.338   2.640
  150        1.002   1.372   0.371   2.746
  151        1.241   2.439   0.000   3.680
  152        1.240   2.441   0.000   3.681
  153        1.240   2.444   0.000   3.684
  154        1.240   2.455   0.000   3.695
  155        1.240   2.459   0.000   3.698
  156        1.240   2.450   0.000   3.690
  157        1.240   2.455   0.000   3.694
  158        1.240   2.449   0.000   3.689
  159        1.240   2.437   0.000   3.677
  160        1.240   2.446   0.000   3.687
  161        1.240   2.437   0.000   3.677
  162        1.242   2.441   0.000   3.682
  163        1.240   2.438   0.000   3.678
  164        1.240   2.449   0.000   3.689
  165        1.241   2.445   0.000   3.686
  166        1.240   2.455   0.000   3.695
  167        1.240   2.442   0.000   3.682
  168        1.240   2.467   0.000   3.707
  169        1.240   2.455   0.000   3.695
  170        1.240   2.458   0.000   3.697
  171        1.240   2.448   0.000   3.688
  172        1.240   2.449   0.000   3.690
  173        1.240   2.457   0.000   3.696
  174        1.241   2.458   0.000   3.699
  175        1.240   2.453   0.000   3.693
  176        1.240   2.447   0.000   3.687
  177        1.241   2.438   0.000   3.678
  178        1.241   2.444   0.000   3.685
  179        1.240   2.438   0.000   3.679
  180        1.240   2.449   0.000   3.689
  181        1.242   2.430   0.000   3.672
  182        1.241   2.440   0.000   3.681
  183        1.241   2.443   0.000   3.684
  184        1.241   2.444   0.000   3.685
  185        1.241   2.449   0.000   3.690
  186        1.241   2.443   0.000   3.684
  187        1.240   2.463   0.000   3.703
  188        1.240   2.460   0.000   3.700
  189        1.240   2.449   0.000   3.689
  190        1.239   2.459   0.000   3.698
  191        1.240   2.456   0.000   3.696
  192        1.240   2.443   0.000   3.684
  193        1.240   2.453   0.000   3.693
  194        1.240   2.455   0.000   3.695
  195        1.241   2.441   0.000   3.682
  196        1.241   2.444   0.000   3.685
  197        1.242   2.434   0.000   3.675
  198        1.242   2.436   0.000   3.678
  199        1.241   2.445   0.000   3.685
  200        1.240   2.441   0.000   3.682
  201        1.241   2.450   0.000   3.690
  202        1.240   2.463   0.000   3.703
  203        1.240   2.459   0.000   3.699
  204        1.241   2.459   0.000   3.700
  205        1.240   2.452   0.000   3.692
  206        1.240   2.450   0.000   3.690
  207        1.241   2.447   0.000   3.688
  208        1.239   2.451   0.000   3.691
  209        1.239   2.451   0.000   3.691
  210        1.241   2.439   0.000   3.680
  211        1.240   2.446   0.000   3.686
  212        1.239   2.458   0.000   3.697
  213        1.241   2.445   0.000   3.686
  214        1.240   2.444   0.000   3.684
  215        1.240   2.446   0.000   3.686
  216        1.240   2.454   0.000   3.694
  217        1.239   2.455   0.000   3.695
  218        1.240   2.438   0.000   3.678
  219        1.240   2.445   0.000   3.686
  220        1.240   2.452   0.000   3.692
  221        1.240   2.443   0.000   3.683
  222        1.240   2.446   0.000   3.686
  223        1.240   2.442   0.000   3.682
  224        1.241   2.434   0.000   3.675
  225        1.240   2.444   0.000   3.684
  226        1.240   2.454   0.000   3.694
  227        1.241   2.446   0.000   3.687
  228        1.240   2.444   0.000   3.685
  229        1.240   2.452   0.000   3.692
  230        1.240   2.452   0.000   3.692
  231        1.240   2.444   0.000   3.684
  232        1.240   2.455   0.000   3.695
  233        1.240   2.451   0.000   3.691
  234        1.240   2.449   0.000   3.689
  235        1.240   2.446   0.000   3.686
  236        1.240   2.437   0.000   3.677
  237        1.240   2.438   0.000   3.678
  238        1.241   2.436   0.000   3.677
  239        1.240   2.456   0.000   3.695
  240        1.242   2.436   0.000   3.678
  241        1.241   2.444   0.000   3.684
  242        1.241   2.442   0.000   3.683
  243        1.241   2.444   0.000   3.685
  244        1.240   2.442   0.000   3.682
  245        1.240   2.457   0.000   3.697
  246        1.239   2.461   0.000   3.701
  247        1.240   2.457   0.000   3.697
  248        1.241   2.458   0.000   3.699
  249        1.239   2.472   0.000   3.712
  250        1.240   2.455   0.000   3.695
  251        1.241   2.447   0.000   3.688
  252        1.240   2.453   0.000   3.693
  253        1.240   2.457   0.000   3.697
  254        1.241   2.435   0.000   3.676
  255        1.241   2.434   0.000   3.674
  256        1.241   2.437   0.000   3.677
  257        1.241   2.442   0.000   3.683
  258        1.240   2.442   0.000   3.683
  259        1.242   2.423   0.000   3.665
  260        1.241   2.434   0.000   3.675
  261        1.241   2.444   0.000   3.685
  262        1.241   2.444   0.000   3.685
  263        1.240   2.460   0.000   3.700
  264        1.239   2.464   0.000   3.703
  265        1.240   2.442   0.000   3.682
  266        1.240   2.466   0.000   3.706
  267        1.239   2.468   0.000   3.707
  268        1.240   2.461   0.000   3.701
  269        1.240   2.453   0.000   3.693
  270        1.239   2.456   0.000   3.695
  271        1.240   2.453   0.000   3.692
  272        1.240   2.437   0.000   3.677
  273        1.241   2.436   0.000   3.676
  274        1.240   2.441   0.000   3.682
  275        1.240   2.436   0.000   3.677
  276        1.240   2.447   0.000   3.687
  277        1.241   2.454   0.000   3.695
  278        1.241   2.447   0.000   3.688
  279        1.240   2.459   0.000   3.699
  280        1.241   2.446   0.000   3.687
  281        1.240   2.456   0.000   3.696
  282        1.240   2.468   0.000   3.708
  283        1.241   2.445   0.000   3.686
  284        1.240   2.450   0.000   3.691
  285        1.240   2.446   0.000   3.685
  286        1.241   2.436   0.000   3.677
  287        1.241   2.444   0.000   3.684
  288        1.241   2.428   0.000   3.669
  289        1.239   2.468   0.000   3.707
  290        1.240   2.451   0.000   3.691
  291        1.240   2.444   0.000   3.683
  292        1.240   2.447   0.000   3.687
  293        1.240   2.447   0.000   3.687
  294        1.240   2.439   0.000   3.679
  295        1.241   2.439   0.000   3.680
  296        1.240   2.449   0.000   3.689
  297        1.240   2.451   0.000   3.691
  298        1.240   2.440   0.000   3.681
  299        1.241   2.433   0.000   3.674
  300        1.240   2.443   0.000   3.683
--------------------------------------------------
tot        336.804 574.390  55.862 967.055



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000  -0.000
  221       -0.000   0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1303: real time      0.1312
    FORLOC:  cpu time      0.0594: real time      0.0596
    FORNL :  cpu time      1.8646: real time      1.8757
    FORCOR:  cpu time      1.2100: real time      1.2158
    FORHAR:  cpu time      0.0726: real time      0.0728
    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  =     -1818.20442490 eV

  energy  without entropy=    -1818.20442490  energy(sigma->0) =    -1818.20442490
 
 d Force = 0.2701819E+00[-0.418E-02, 0.545E+00]  d Energy = 0.2705324E+00-0.350E-03
 d Force = 0.1724893E+01[ 0.640E+00, 0.281E+01]  d Ewald  = 0.1726013E+01-0.112E-02


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


    POTLOK:  cpu time      1.2083: 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     1.142401    0.493859
  FORCE total and by dimension    8.553893    1.120020
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0628: real time      0.0973
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135919.81 KBytes
  max/ min on nodes  :       7000.91       4288.09

    ORTHCH:  cpu time      0.7327: real time      0.7423
     LOOP+:  cpu time     42.0785: real time     42.9929


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


    POTLOK:  cpu time      0.1425: real time      0.1435
    SETDIJ:  cpu time      1.0077: real time      1.0101
     EDDAV:  cpu time      6.1031: real time      6.1457
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1408: real time      0.1416
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.3974: real time      7.4442

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1865323E+01  (-0.3826332E+02)
 number of electron    1199.9999979 magnetization       0.0000079
 augmentation part      -31.7252222 magnetization       0.0003129

  free energy =  -0.182006971164E+04  energy without entropy=  -0.182006971164E+04


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




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


    POTLOK:  cpu time      0.1659: real time      0.1710
    SETDIJ:  cpu time      1.0110: real time      1.0140
    EDDIAG:  cpu time      0.7611: real time      0.7659
  RMM-DIIS:  cpu time      4.8553: real time      4.8977
    ORTHCH:  cpu time      0.1601: real time      0.1611
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1356: real time      0.1363
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.0925: real time      7.1498

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4302734E+00  (-0.6085392E+00)
 number of electron    1199.9999979 magnetization       0.0000061
 augmentation part      -31.7008762 magnetization       0.0000748

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0079
  1.0079

  free energy =  -0.182049998507E+04  energy without entropy=  -0.182049998507E+04


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




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


    POTLOK:  cpu time      0.1574: real time      0.1584
    SETDIJ:  cpu time      1.0100: real time      1.0131
    EDDIAG:  cpu time      0.7474: real time      0.7524
  RMM-DIIS:  cpu time      3.7731: real time      3.8057
    ORTHCH:  cpu time      0.2058: real time      0.2071
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.1692: real time      0.1701
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      6.0704: real time      6.1143

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.1429646E-01  (-0.7552161E-01)
 number of electron    1199.9999979 magnetization       0.0000042
 augmentation part      -31.7038293 magnetization      -0.0001363

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2056
  1.2056  1.2056

  free energy =  -0.182051428153E+04  energy without entropy=  -0.182051428153E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1445
    SETDIJ:  cpu time      1.0179: real time      1.0212
    EDDIAG:  cpu time      0.7509: real time      0.7559
  RMM-DIIS:  cpu time      3.4627: real time      3.4948
    ORTHCH:  cpu time      0.1582: real time      0.1593
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1400: real time      0.1407
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6766: real time      5.7199

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.2379280E-01  (-0.1383843E-01)
 number of electron    1199.9999979 magnetization       0.0000025
 augmentation part      -31.7320311 magnetization      -0.0002071

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4450
  2.0887  0.8930  1.3532

  free energy =  -0.182049048873E+04  energy without entropy=  -0.182049048873E+04


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




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


    POTLOK:  cpu time      0.1548: real time      0.1598
    SETDIJ:  cpu time      1.0133: real time      1.0176
    EDDIAG:  cpu time      0.7599: real time      0.7647
  RMM-DIIS:  cpu time      5.1129: real time      5.1503
    ORTHCH:  cpu time      0.1620: real time      0.1630
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1368: real time      0.1375
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.3435: real time      7.3967

 eigenvalue-minimisations  :  3445
 total energy-change (2. order) : 0.2423628E-03  (-0.4349457E-02)
 number of electron    1199.9999979 magnetization       0.0000017
 augmentation part      -31.7441056 magnetization      -0.0001450

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4434
  1.8062  1.8062  0.8569  1.3045

  free energy =  -0.182049024637E+04  energy without entropy=  -0.182049024637E+04


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1445: real time      0.1454
    SETDIJ:  cpu time      1.0100: real time      1.0129
    EDDIAG:  cpu time      0.8105: real time      0.8157
  RMM-DIIS:  cpu time      3.9083: real time      3.9350
    ORTHCH:  cpu time      0.1734: real time      0.1743
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1416: real time      0.1423
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.1918: real time      6.2293

 eigenvalue-minimisations  :  3691
 total energy-change (2. order) :-0.7381387E-03  (-0.1053538E-02)
 number of electron    1199.9999979 magnetization       0.0000011
 augmentation part      -31.7345394 magnetization      -0.0000884

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4278
  2.5032  1.5005  1.4420  0.9301  0.7635

  free energy =  -0.182049098450E+04  energy without entropy=  -0.182049098450E+04


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




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


    POTLOK:  cpu time      0.1655: real time      0.1667
    SETDIJ:  cpu time      1.0142: real time      1.0171
    EDDIAG:  cpu time      0.7481: real time      0.7528
  RMM-DIIS:  cpu time      3.1337: real time      3.1713
    ORTHCH:  cpu time      0.1604: real time      0.1614
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.2228: real time      5.2700

 eigenvalue-minimisations  :  3028
 total energy-change (2. order) :-0.1015432E-03  (-0.1308201E-03)
 number of electron    1199.9999979 magnetization       0.0000011
 augmentation part      -31.7345394 magnetization      -0.0000884

  free energy =  -0.182049108605E+04  energy without entropy=  -0.182049108605E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.382   0.372   2.759
    2        1.007   1.393   0.378   2.778
    3        1.005   1.379   0.371   2.755
    4        1.006   1.396   0.379   2.781
    5        1.005   1.387   0.375   2.767
    6        1.006   1.393   0.376   2.775
    7        1.005   1.383   0.372   2.760
    8        1.002   1.368   0.367   2.737
    9        1.005   1.386   0.375   2.765
   10        1.005   1.381   0.372   2.758
   11        1.002   1.371   0.368   2.741
   12        1.005   1.380   0.371   2.757
   13        1.003   1.372   0.368   2.743
   14        1.001   1.362   0.363   2.726
   15        1.001   1.361   0.363   2.725
   16        1.001   1.364   0.364   2.729
   17        1.003   1.374   0.369   2.745
   18        1.005   1.384   0.372   2.761
   19        1.006   1.395   0.379   2.780
   20        1.010   1.412   0.384   2.807
   21        1.008   1.401   0.381   2.790
   22        1.008   1.404   0.383   2.796
   23        1.011   1.416   0.386   2.813
   24        1.006   1.392   0.377   2.775
   25        1.005   1.385   0.374   2.764
   26        1.003   1.371   0.367   2.741
   27        1.003   1.375   0.370   2.747
   28        1.000   1.358   0.362   2.720
   29        1.000   1.361   0.363   2.724
   30        1.003   1.368   0.366   2.737
   31        1.005   1.377   0.370   2.752
   32        1.002   1.363   0.365   2.729
   33        1.003   1.368   0.366   2.738
   34        1.003   1.370   0.368   2.741
   35        1.009   1.403   0.382   2.794
   36        1.009   1.405   0.384   2.798
   37        1.005   1.381   0.372   2.758
   38        1.013   1.424   0.390   2.827
   39        1.009   1.411   0.386   2.806
   40        1.006   1.390   0.376   2.772
   41        1.009   1.405   0.382   2.795
   42        1.008   1.405   0.383   2.795
   43        1.009   1.408   0.384   2.802
   44        1.002   1.370   0.367   2.740
   45        1.005   1.387   0.375   2.767
   46        1.003   1.370   0.368   2.741
   47        1.002   1.363   0.365   2.730
   48        1.004   1.375   0.369   2.748
   49        1.004   1.378   0.370   2.752
   50        1.004   1.372   0.368   2.744
   51        1.005   1.379   0.371   2.755
   52        1.004   1.378   0.371   2.753
   53        1.009   1.407   0.383   2.799
   54        1.009   1.411   0.386   2.806
   55        1.007   1.393   0.377   2.777
   56        1.010   1.414   0.386   2.811
   57        1.008   1.405   0.383   2.796
   58        1.006   1.392   0.377   2.776
   59        1.003   1.373   0.368   2.743
   60        1.002   1.363   0.363   2.729
   61        1.006   1.390   0.376   2.772
   62        1.002   1.368   0.366   2.736
   63        1.002   1.364   0.364   2.729
   64        1.006   1.390   0.376   2.772
   65        1.004   1.379   0.371   2.754
   66        1.004   1.374   0.367   2.744
   67        1.004   1.379   0.371   2.754
   68        1.002   1.371   0.369   2.742
   69        1.005   1.386   0.374   2.765
   70        1.004   1.378   0.371   2.753
   71        1.005   1.384   0.373   2.762
   72        1.004   1.383   0.373   2.760
   73        1.002   1.362   0.363   2.727
   74        1.003   1.370   0.368   2.742
   75        1.004   1.376   0.370   2.750
   76        1.004   1.375   0.368   2.747
   77        1.004   1.379   0.371   2.754
   78        1.003   1.375   0.370   2.748
   79        1.005   1.384   0.373   2.762
   80        1.009   1.408   0.384   2.801
   81        1.006   1.385   0.374   2.765
   82        1.005   1.389   0.376   2.770
   83        1.005   1.383   0.372   2.760
   84        1.006   1.386   0.374   2.765
   85        1.004   1.382   0.372   2.759
   86        1.004   1.373   0.368   2.744
   87        1.005   1.376   0.370   2.751
   88        1.000   1.357   0.362   2.719
   89        1.004   1.374   0.369   2.747
   90        1.004   1.373   0.367   2.743
   91        1.005   1.384   0.373   2.762
   92        1.004   1.374   0.369   2.746
   93        1.001   1.366   0.366   2.732
   94        1.005   1.382   0.373   2.760
   95        1.005   1.385   0.374   2.764
   96        1.009   1.405   0.382   2.796
   97        1.007   1.400   0.381   2.788
   98        1.005   1.385   0.373   2.763
   99        1.013   1.428   0.393   2.834
  100        1.004   1.380   0.373   2.757
  101        1.006   1.389   0.375   2.771
  102        1.007   1.392   0.376   2.775
  103        1.006   1.388   0.375   2.769
  104        1.005   1.385   0.373   2.763
  105        1.002   1.365   0.365   2.732
  106        1.004   1.375   0.369   2.748
  107        1.003   1.369   0.368   2.740
  108        1.005   1.378   0.370   2.752
  109        1.003   1.369   0.367   2.739
  110        1.002   1.366   0.366   2.734
  111        1.007   1.392   0.378   2.777
  112        1.007   1.399   0.381   2.788
  113        1.006   1.394   0.378   2.779
  114        1.010   1.410   0.384   2.804
  115        1.009   1.405   0.383   2.797
  116        1.007   1.395   0.378   2.780
  117        1.008   1.397   0.379   2.784
  118        1.006   1.395   0.378   2.779
  119        1.006   1.393   0.377   2.777
  120        1.006   1.390   0.376   2.772
  121        1.004   1.380   0.372   2.756
  122        1.003   1.375   0.370   2.749
  123        1.002   1.361   0.362   2.726
  124        1.006   1.391   0.376   2.774
  125        1.002   1.365   0.365   2.732
  126        1.003   1.373   0.368   2.744
  127        1.006   1.391   0.376   2.773
  128        1.003   1.369   0.367   2.738
  129        1.006   1.395   0.379   2.780
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.375   2.766
  132        1.007   1.396   0.378   2.782
  133        1.005   1.385   0.374   2.764
  134        1.006   1.386   0.374   2.765
  135        1.005   1.387   0.375   2.767
  136        1.004   1.376   0.370   2.750
  137        1.007   1.394   0.378   2.779
  138        1.004   1.374   0.369   2.747
  139        1.004   1.382   0.372   2.758
  140        1.004   1.383   0.372   2.759
  141        1.004   1.382   0.372   2.758
  142        1.004   1.379   0.371   2.754
  143        1.007   1.395   0.379   2.781
  144        1.002   1.365   0.364   2.730
  145        1.007   1.398   0.379   2.785
  146        1.003   1.374   0.369   2.746
  147        1.006   1.385   0.374   2.765
  148        1.004   1.376   0.368   2.749
  149        1.000   1.352   0.360   2.712
  150        1.001   1.362   0.365   2.727
  151        1.240   2.444   0.000   3.684
  152        1.240   2.444   0.000   3.684
  153        1.240   2.447   0.000   3.687
  154        1.239   2.453   0.000   3.693
  155        1.240   2.450   0.000   3.689
  156        1.240   2.451   0.000   3.691
  157        1.239   2.447   0.000   3.687
  158        1.240   2.447   0.000   3.687
  159        1.240   2.437   0.000   3.677
  160        1.240   2.448   0.000   3.688
  161        1.240   2.445   0.000   3.685
  162        1.241   2.439   0.000   3.680
  163        1.240   2.446   0.000   3.686
  164        1.240   2.447   0.000   3.687
  165        1.240   2.447   0.000   3.688
  166        1.240   2.453   0.000   3.693
  167        1.240   2.445   0.000   3.685
  168        1.239   2.463   0.000   3.703
  169        1.240   2.450   0.000   3.690
  170        1.240   2.458   0.000   3.698
  171        1.240   2.453   0.000   3.693
  172        1.240   2.453   0.000   3.693
  173        1.240   2.455   0.000   3.695
  174        1.240   2.457   0.000   3.697
  175        1.240   2.447   0.000   3.687
  176        1.240   2.448   0.000   3.687
  177        1.240   2.439   0.000   3.679
  178        1.240   2.446   0.000   3.686
  179        1.240   2.442   0.000   3.682
  180        1.240   2.450   0.000   3.690
  181        1.241   2.437   0.000   3.678
  182        1.240   2.444   0.000   3.685
  183        1.240   2.444   0.000   3.684
  184        1.240   2.450   0.000   3.690
  185        1.240   2.447   0.000   3.687
  186        1.240   2.445   0.000   3.685
  187        1.239   2.463   0.000   3.702
  188        1.240   2.459   0.000   3.699
  189        1.240   2.456   0.000   3.696
  190        1.239   2.457   0.000   3.696
  191        1.240   2.448   0.000   3.688
  192        1.240   2.446   0.000   3.686
  193        1.240   2.450   0.000   3.690
  194        1.240   2.447   0.000   3.687
  195        1.240   2.448   0.000   3.688
  196        1.240   2.445   0.000   3.685
  197        1.240   2.442   0.000   3.683
  198        1.241   2.437   0.000   3.677
  199        1.240   2.446   0.000   3.686
  200        1.240   2.448   0.000   3.688
  201        1.240   2.451   0.000   3.691
  202        1.239   2.457   0.000   3.697
  203        1.240   2.449   0.000   3.689
  204        1.240   2.462   0.000   3.702
  205        1.240   2.454   0.000   3.693
  206        1.240   2.447   0.000   3.687
  207        1.240   2.449   0.000   3.689
  208        1.239   2.455   0.000   3.694
  209        1.239   2.454   0.000   3.693
  210        1.240   2.451   0.000   3.690
  211        1.240   2.447   0.000   3.687
  212        1.239   2.459   0.000   3.699
  213        1.240   2.445   0.000   3.685
  214        1.240   2.451   0.000   3.691
  215        1.240   2.456   0.000   3.696
  216        1.239   2.463   0.000   3.703
  217        1.239   2.448   0.000   3.688
  218        1.240   2.443   0.000   3.683
  219        1.240   2.447   0.000   3.687
  220        1.239   2.452   0.000   3.692
  221        1.240   2.445   0.000   3.684
  222        1.240   2.448   0.000   3.688
  223        1.240   2.443   0.000   3.683
  224        1.240   2.435   0.000   3.675
  225        1.240   2.436   0.000   3.676
  226        1.240   2.452   0.000   3.692
  227        1.240   2.447   0.000   3.687
  228        1.240   2.448   0.000   3.688
  229        1.240   2.446   0.000   3.686
  230        1.240   2.453   0.000   3.692
  231        1.240   2.448   0.000   3.688
  232        1.239   2.452   0.000   3.691
  233        1.240   2.450   0.000   3.690
  234        1.239   2.454   0.000   3.693
  235        1.240   2.453   0.000   3.693
  236        1.240   2.444   0.000   3.684
  237        1.240   2.447   0.000   3.687
  238        1.240   2.441   0.000   3.681
  239        1.239   2.450   0.000   3.689
  240        1.241   2.442   0.000   3.683
  241        1.240   2.452   0.000   3.692
  242        1.240   2.446   0.000   3.685
  243        1.240   2.443   0.000   3.683
  244        1.240   2.442   0.000   3.682
  245        1.240   2.458   0.000   3.698
  246        1.240   2.456   0.000   3.696
  247        1.239   2.461   0.000   3.701
  248        1.240   2.452   0.000   3.692
  249        1.239   2.464   0.000   3.703
  250        1.239   2.454   0.000   3.693
  251        1.240   2.450   0.000   3.690
  252        1.240   2.454   0.000   3.693
  253        1.240   2.457   0.000   3.696
  254        1.240   2.443   0.000   3.684
  255        1.240   2.441   0.000   3.681
  256        1.241   2.436   0.000   3.677
  257        1.240   2.441   0.000   3.681
  258        1.240   2.444   0.000   3.684
  259        1.241   2.434   0.000   3.675
  260        1.240   2.444   0.000   3.685
  261        1.240   2.445   0.000   3.685
  262        1.240   2.450   0.000   3.690
  263        1.240   2.459   0.000   3.698
  264        1.239   2.465   0.000   3.704
  265        1.240   2.447   0.000   3.687
  266        1.240   2.454   0.000   3.693
  267        1.239   2.460   0.000   3.699
  268        1.240   2.459   0.000   3.699
  269        1.239   2.446   0.000   3.685
  270        1.239   2.453   0.000   3.692
  271        1.240   2.451   0.000   3.690
  272        1.240   2.442   0.000   3.681
  273        1.240   2.443   0.000   3.683
  274        1.240   2.446   0.000   3.685
  275        1.240   2.439   0.000   3.678
  276        1.240   2.444   0.000   3.684
  277        1.240   2.446   0.000   3.686
  278        1.240   2.446   0.000   3.686
  279        1.239   2.456   0.000   3.695
  280        1.240   2.449   0.000   3.689
  281        1.240   2.453   0.000   3.693
  282        1.240   2.460   0.000   3.700
  283        1.240   2.454   0.000   3.694
  284        1.240   2.449   0.000   3.689
  285        1.240   2.453   0.000   3.692
  286        1.240   2.445   0.000   3.685
  287        1.240   2.446   0.000   3.686
  288        1.240   2.444   0.000   3.684
  289        1.239   2.459   0.000   3.698
  290        1.239   2.448   0.000   3.688
  291        1.240   2.448   0.000   3.687
  292        1.240   2.447   0.000   3.687
  293        1.240   2.454   0.000   3.693
  294        1.240   2.447   0.000   3.687
  295        1.240   2.447   0.000   3.687
  296        1.240   2.450   0.000   3.690
  297        1.240   2.448   0.000   3.688
  298        1.240   2.438   0.000   3.678
  299        1.240   2.442   0.000   3.682
  300        1.240   2.448   0.000   3.687
--------------------------------------------------
tot        336.718 574.823  55.943 967.484



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000   0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1358: real time      0.1365
    FORLOC:  cpu time      0.0577: real time      0.0579
    FORNL :  cpu time      1.8605: real time      1.8712
    FORCOR:  cpu time      1.1880: real time      1.1917
    FORHAR:  cpu time      0.0710: real time      0.0713
    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  =     -1820.49108605 eV

  energy  without entropy=    -1820.49108605  energy(sigma->0) =    -1820.49108605
 
 d Force = 0.2279144E+01[ 0.114E+01, 0.342E+01]  d Energy = 0.2286661E+01-0.752E-02
 d Force = 0.3740633E+01[-0.910E+00, 0.839E+01]  d Ewald  = 0.3742538E+01-0.191E-02


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


    POTLOK:  cpu time      1.1659: real time      1.1697


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.647314    0.323816
  FORCE total and by dimension    5.608650    0.639893
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -2.286661  1 .order   -2.279144   -3.417591   -1.140698
  (g-gl).g = 0.350E+01      g.g   = 0.353E+01  gl.gl    = 0.172E+02
 g(Force)  = 0.353E+01   g(Stress)= 0.000E+00 ortho     = 0.252E-01
 gamma     =   0.20329
 trial     =   0.96679
 opt step  =   1.43728  (harmonic =   1.45114) maximal distance =0.07879494
 next E    = -1820.769517   (d E  =  -2.56509)


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


    WAVPRE:  cpu time      0.0624: real time      0.0858
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135901.84 KBytes
  max/ min on nodes  :       6998.83       4287.14

    ORTHCH:  cpu time      0.7447: real time      0.7493
     LOOP+:  cpu time     50.3247: real time     50.7245


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


    POTLOK:  cpu time      0.1443: real time      0.1453
    SETDIJ:  cpu time      1.0074: real time      1.0105
     EDDAV:  cpu time      6.7262: real time      6.7857
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1393: real time      0.1400
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.0206: real time      8.0848

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.1888094E+00  (-0.9085245E+01)
 number of electron    1199.9999991 magnetization       0.0000005
 augmentation part      -31.7170913 magnetization       0.0003630

  free energy =  -0.182067979385E+04  energy without entropy=  -0.182067979385E+04


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




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


    POTLOK:  cpu time      0.1437: real time      0.1447
    SETDIJ:  cpu time      1.0164: real time      1.0195
    EDDIAG:  cpu time      0.7731: real time      0.7779
  RMM-DIIS:  cpu time      3.4884: real time      3.5121
    ORTHCH:  cpu time      0.1600: real time      0.1610
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1399: real time      0.1407
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7247: real time      5.7591

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9961504E-01  (-0.1421720E+00)
 number of electron    1199.9999991 magnetization       0.0000004
 augmentation part      -31.7151634 magnetization       0.0001786

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0160
  1.0160

  free energy =  -0.182077940890E+04  energy without entropy=  -0.182077940890E+04


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




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


    POTLOK:  cpu time      0.1451: real time      0.1462
    SETDIJ:  cpu time      1.0122: real time      1.0154
    EDDIAG:  cpu time      0.7556: real time      0.7669
  RMM-DIIS:  cpu time      3.6953: real time      3.7748
    ORTHCH:  cpu time      0.1691: real time      0.1701
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1402: real time      0.1410
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9210: real time      6.0178

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.3270581E-02  (-0.1784249E-01)
 number of electron    1199.9999991 magnetization       0.0000003
 augmentation part      -31.7170783 magnetization       0.0000234

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2476
  1.2476  1.2476

  free energy =  -0.182078267948E+04  energy without entropy=  -0.182078267948E+04


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




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


    POTLOK:  cpu time      0.2458: real time      0.2536
    SETDIJ:  cpu time      1.0199: real time      1.0227
    EDDIAG:  cpu time      0.7550: real time      0.7609
  RMM-DIIS:  cpu time      3.4667: real time      3.5005
    ORTHCH:  cpu time      0.1605: real time      0.1615
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1401: real time      0.1408
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7917: real time      5.8439

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) : 0.5508885E-02  (-0.3477887E-02)
 number of electron    1199.9999991 magnetization       0.0000002
 augmentation part      -31.7240136 magnetization      -0.0000409

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  2.1691  1.2836  0.8903

  free energy =  -0.182077717059E+04  energy without entropy=  -0.182077717059E+04


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




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


    POTLOK:  cpu time      0.1761: real time      0.1771
    SETDIJ:  cpu time      1.0094: real time      1.0124
    EDDIAG:  cpu time      0.7593: real time      0.7639
  RMM-DIIS:  cpu time      3.6605: real time      3.6914
    ORTHCH:  cpu time      0.1593: real time      0.1604
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1406: real time      0.1414
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9085: real time      5.9501

 eigenvalue-minimisations  :  3543
 total energy-change (2. order) :-0.3107030E-03  (-0.1023790E-02)
 number of electron    1199.9999991 magnetization       0.0000001
 augmentation part      -31.7263980 magnetization      -0.0000485

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4533
  2.0351  1.6608  1.2598  0.8573

  free energy =  -0.182077748130E+04  energy without entropy=  -0.182077748130E+04


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1464
    SETDIJ:  cpu time      1.0130: real time      1.0159
    EDDIAG:  cpu time      0.7469: real time      0.7517
  RMM-DIIS:  cpu time      3.3326: real time      3.3676
    ORTHCH:  cpu time      0.1586: real time      0.1596
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3973: real time      5.4420

 eigenvalue-minimisations  :  3196
 total energy-change (2. order) :-0.1151884E-03  (-0.1830489E-03)
 number of electron    1199.9999991 magnetization       0.0000001
 augmentation part      -31.7263980 magnetization      -0.0000485

  free energy =  -0.182077759648E+04  energy without entropy=  -0.182077759648E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.004   1.378   0.371   2.753
    2        1.007   1.400   0.381   2.788
    3        1.006   1.387   0.374   2.767
    4        1.007   1.396   0.379   2.782
    5        1.005   1.386   0.374   2.765
    6        1.007   1.393   0.377   2.776
    7        1.005   1.383   0.372   2.760
    8        1.002   1.366   0.365   2.733
    9        1.007   1.403   0.383   2.793
   10        1.003   1.372   0.368   2.743
   11        1.003   1.373   0.369   2.744
   12        1.004   1.379   0.371   2.754
   13        1.003   1.377   0.370   2.750
   14        1.003   1.376   0.370   2.749
   15        1.003   1.375   0.370   2.748
   16        1.002   1.371   0.367   2.740
   17        1.002   1.366   0.365   2.732
   18        1.004   1.375   0.368   2.746
   19        1.006   1.392   0.378   2.776
   20        1.009   1.402   0.380   2.790
   21        1.006   1.387   0.375   2.768
   22        1.012   1.434   0.398   2.844
   23        1.012   1.423   0.390   2.825
   24        1.006   1.387   0.375   2.768
   25        1.004   1.378   0.371   2.752
   26        1.004   1.374   0.369   2.746
   27        1.004   1.380   0.372   2.756
   28        1.001   1.361   0.363   2.725
   29        1.001   1.363   0.364   2.728
   30        1.003   1.373   0.368   2.744
   31        1.006   1.387   0.375   2.768
   32        1.004   1.375   0.370   2.748
   33        1.004   1.373   0.368   2.745
   34        1.005   1.380   0.372   2.757
   35        1.009   1.407   0.384   2.800
   36        1.007   1.398   0.380   2.786
   37        1.005   1.380   0.372   2.757
   38        1.011   1.414   0.385   2.809
   39        1.006   1.389   0.375   2.771
   40        1.005   1.382   0.372   2.759
   41        1.011   1.420   0.390   2.820
   42        1.005   1.390   0.376   2.771
   43        1.008   1.401   0.381   2.789
   44        1.004   1.381   0.373   2.757
   45        1.005   1.386   0.374   2.766
   46        1.001   1.357   0.362   2.720
   47        1.001   1.357   0.362   2.720
   48        1.004   1.378   0.370   2.751
   49        1.006   1.392   0.377   2.776
   50        1.005   1.379   0.371   2.755
   51        1.005   1.377   0.370   2.751
   52        1.005   1.385   0.374   2.764
   53        1.009   1.406   0.382   2.797
   54        1.006   1.393   0.377   2.777
   55        1.006   1.389   0.375   2.770
   56        1.011   1.422   0.390   2.823
   57        1.006   1.389   0.375   2.770
   58        1.006   1.392   0.377   2.775
   59        1.005   1.385   0.373   2.763
   60        1.001   1.358   0.360   2.720
   61        1.005   1.379   0.370   2.753
   62        1.002   1.367   0.365   2.734
   63        1.003   1.370   0.367   2.740
   64        1.005   1.387   0.375   2.768
   65        1.005   1.386   0.374   2.765
   66        1.004   1.374   0.367   2.745
   67        1.004   1.376   0.369   2.749
   68        1.002   1.373   0.369   2.745
   69        1.005   1.385   0.374   2.764
   70        1.006   1.390   0.376   2.772
   71        1.005   1.392   0.377   2.775
   72        1.004   1.381   0.372   2.757
   73        1.004   1.376   0.370   2.750
   74        1.002   1.365   0.365   2.732
   75        1.005   1.382   0.373   2.760
   76        1.004   1.377   0.369   2.750
   77        1.005   1.384   0.373   2.761
   78        1.004   1.382   0.373   2.759
   79        1.004   1.378   0.370   2.752
   80        1.008   1.405   0.383   2.796
   81        1.006   1.387   0.374   2.767
   82        1.007   1.400   0.381   2.788
   83        1.005   1.388   0.375   2.767
   84        1.004   1.376   0.368   2.748
   85        1.006   1.389   0.376   2.771
   86        1.004   1.372   0.367   2.742
   87        1.005   1.377   0.370   2.751
   88        0.999   1.350   0.359   2.708
   89        1.003   1.371   0.367   2.742
   90        1.004   1.379   0.370   2.754
   91        1.006   1.386   0.374   2.766
   92        1.004   1.380   0.372   2.756
   93        1.003   1.378   0.372   2.752
   94        1.004   1.376   0.370   2.749
   95        1.002   1.360   0.362   2.724
   96        1.007   1.394   0.377   2.778
   97        1.010   1.417   0.390   2.817
   98        1.003   1.372   0.367   2.742
   99        1.012   1.422   0.390   2.825
  100        1.005   1.388   0.376   2.769
  101        1.006   1.389   0.375   2.769
  102        1.007   1.394   0.377   2.779
  103        1.004   1.379   0.370   2.754
  104        1.005   1.386   0.374   2.766
  105        1.003   1.375   0.370   2.748
  106        1.006   1.383   0.373   2.761
  107        1.004   1.376   0.371   2.751
  108        1.003   1.369   0.366   2.739
  109        1.007   1.395   0.379   2.781
  110        1.006   1.387   0.376   2.768
  111        1.007   1.391   0.377   2.774
  112        1.010   1.413   0.388   2.810
  113        1.006   1.389   0.375   2.770
  114        1.008   1.398   0.378   2.784
  115        1.007   1.397   0.379   2.784
  116        1.004   1.377   0.369   2.750
  117        1.009   1.404   0.382   2.795
  118        1.006   1.390   0.376   2.772
  119        1.005   1.386   0.374   2.765
  120        1.008   1.404   0.383   2.794
  121        1.003   1.375   0.370   2.748
  122        1.002   1.366   0.366   2.734
  123        1.004   1.373   0.368   2.744
  124        1.005   1.383   0.373   2.761
  125        1.002   1.366   0.365   2.733
  126        1.003   1.377   0.370   2.750
  127        1.006   1.389   0.375   2.770
  128        1.002   1.368   0.366   2.737
  129        1.008   1.403   0.382   2.792
  130        1.006   1.392   0.377   2.775
  131        1.005   1.381   0.372   2.758
  132        1.006   1.386   0.373   2.766
  133        1.006   1.388   0.375   2.768
  134        1.008   1.398   0.379   2.785
  135        1.006   1.393   0.378   2.777
  136        1.006   1.387   0.375   2.767
  137        1.008   1.404   0.382   2.794
  138        1.003   1.366   0.365   2.733
  139        1.003   1.368   0.366   2.736
  140        1.003   1.378   0.370   2.752
  141        1.005   1.389   0.375   2.769
  142        1.004   1.377   0.370   2.752
  143        1.007   1.397   0.380   2.783
  144        1.003   1.372   0.367   2.742
  145        1.007   1.397   0.379   2.782
  146        1.003   1.374   0.369   2.747
  147        1.006   1.386   0.374   2.765
  148        1.005   1.378   0.369   2.751
  149        1.003   1.376   0.371   2.749
  150        1.000   1.356   0.361   2.718
  151        1.240   2.447   0.000   3.686
  152        1.240   2.445   0.000   3.685
  153        1.240   2.448   0.000   3.689
  154        1.239   2.453   0.000   3.692
  155        1.239   2.445   0.000   3.685
  156        1.240   2.451   0.000   3.691
  157        1.239   2.444   0.000   3.683
  158        1.240   2.447   0.000   3.686
  159        1.240   2.436   0.000   3.676
  160        1.240   2.449   0.000   3.689
  161        1.240   2.448   0.000   3.688
  162        1.241   2.438   0.000   3.679
  163        1.240   2.450   0.000   3.689
  164        1.239   2.446   0.000   3.685
  165        1.240   2.448   0.000   3.688
  166        1.240   2.452   0.000   3.692
  167        1.240   2.446   0.000   3.686
  168        1.239   2.461   0.000   3.700
  169        1.240   2.448   0.000   3.687
  170        1.240   2.458   0.000   3.698
  171        1.240   2.456   0.000   3.696
  172        1.239   2.455   0.000   3.695
  173        1.240   2.455   0.000   3.695
  174        1.240   2.456   0.000   3.696
  175        1.239   2.444   0.000   3.683
  176        1.240   2.448   0.000   3.687
  177        1.240   2.439   0.000   3.679
  178        1.240   2.447   0.000   3.687
  179        1.240   2.443   0.000   3.683
  180        1.240   2.451   0.000   3.691
  181        1.240   2.440   0.000   3.680
  182        1.240   2.446   0.000   3.686
  183        1.240   2.444   0.000   3.684
  184        1.240   2.452   0.000   3.692
  185        1.240   2.445   0.000   3.685
  186        1.240   2.446   0.000   3.686
  187        1.239   2.463   0.000   3.702
  188        1.240   2.458   0.000   3.698
  189        1.240   2.460   0.000   3.699
  190        1.239   2.456   0.000   3.695
  191        1.240   2.444   0.000   3.684
  192        1.239   2.448   0.000   3.687
  193        1.240   2.449   0.000   3.688
  194        1.240   2.444   0.000   3.683
  195        1.240   2.451   0.000   3.691
  196        1.240   2.445   0.000   3.685
  197        1.240   2.446   0.000   3.687
  198        1.240   2.437   0.000   3.677
  199        1.240   2.446   0.000   3.686
  200        1.240   2.452   0.000   3.692
  201        1.240   2.452   0.000   3.692
  202        1.239   2.454   0.000   3.694
  203        1.240   2.444   0.000   3.684
  204        1.240   2.462   0.000   3.702
  205        1.239   2.454   0.000   3.694
  206        1.240   2.446   0.000   3.686
  207        1.240   2.450   0.000   3.689
  208        1.239   2.457   0.000   3.696
  209        1.240   2.455   0.000   3.694
  210        1.240   2.456   0.000   3.696
  211        1.240   2.447   0.000   3.687
  212        1.239   2.460   0.000   3.700
  213        1.240   2.444   0.000   3.684
  214        1.240   2.454   0.000   3.694
  215        1.240   2.461   0.000   3.700
  216        1.239   2.467   0.000   3.707
  217        1.239   2.445   0.000   3.684
  218        1.240   2.446   0.000   3.686
  219        1.240   2.448   0.000   3.687
  220        1.239   2.452   0.000   3.692
  221        1.239   2.446   0.000   3.685
  222        1.240   2.448   0.000   3.688
  223        1.240   2.444   0.000   3.684
  224        1.240   2.435   0.000   3.675
  225        1.240   2.432   0.000   3.673
  226        1.240   2.451   0.000   3.691
  227        1.240   2.448   0.000   3.688
  228        1.240   2.450   0.000   3.689
  229        1.240   2.443   0.000   3.683
  230        1.240   2.453   0.000   3.692
  231        1.240   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.689
  233        1.240   2.449   0.000   3.689
  234        1.239   2.456   0.000   3.695
  235        1.240   2.457   0.000   3.697
  236        1.240   2.447   0.000   3.687
  237        1.240   2.452   0.000   3.692
  238        1.240   2.443   0.000   3.683
  239        1.239   2.447   0.000   3.686
  240        1.240   2.445   0.000   3.685
  241        1.240   2.457   0.000   3.696
  242        1.240   2.446   0.000   3.686
  243        1.240   2.442   0.000   3.682
  244        1.240   2.442   0.000   3.682
  245        1.240   2.458   0.000   3.698
  246        1.240   2.454   0.000   3.693
  247        1.239   2.463   0.000   3.702
  248        1.240   2.448   0.000   3.688
  249        1.239   2.459   0.000   3.698
  250        1.239   2.453   0.000   3.692
  251        1.240   2.451   0.000   3.691
  252        1.240   2.454   0.000   3.694
  253        1.240   2.456   0.000   3.696
  254        1.240   2.447   0.000   3.687
  255        1.240   2.445   0.000   3.684
  256        1.240   2.436   0.000   3.676
  257        1.240   2.440   0.000   3.680
  258        1.240   2.444   0.000   3.684
  259        1.240   2.440   0.000   3.680
  260        1.240   2.449   0.000   3.689
  261        1.240   2.445   0.000   3.685
  262        1.240   2.453   0.000   3.693
  263        1.240   2.458   0.000   3.698
  264        1.240   2.465   0.000   3.705
  265        1.240   2.450   0.000   3.689
  266        1.240   2.448   0.000   3.687
  267        1.239   2.456   0.000   3.695
  268        1.240   2.458   0.000   3.698
  269        1.239   2.442   0.000   3.682
  270        1.239   2.451   0.000   3.691
  271        1.240   2.449   0.000   3.689
  272        1.240   2.444   0.000   3.684
  273        1.240   2.446   0.000   3.686
  274        1.240   2.447   0.000   3.687
  275        1.240   2.439   0.000   3.679
  276        1.240   2.443   0.000   3.683
  277        1.240   2.442   0.000   3.682
  278        1.240   2.446   0.000   3.686
  279        1.239   2.454   0.000   3.694
  280        1.240   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.691
  282        1.240   2.457   0.000   3.696
  283        1.240   2.458   0.000   3.697
  284        1.240   2.448   0.000   3.688
  285        1.240   2.456   0.000   3.696
  286        1.240   2.449   0.000   3.689
  287        1.240   2.447   0.000   3.687
  288        1.240   2.452   0.000   3.692
  289        1.240   2.454   0.000   3.694
  290        1.239   2.447   0.000   3.686
  291        1.240   2.449   0.000   3.689
  292        1.240   2.447   0.000   3.687
  293        1.239   2.457   0.000   3.696
  294        1.240   2.452   0.000   3.691
  295        1.240   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.691
  297        1.240   2.447   0.000   3.687
  298        1.240   2.437   0.000   3.677
  299        1.240   2.446   0.000   3.686
  300        1.240   2.450   0.000   3.689
--------------------------------------------------
tot        336.718 575.022  55.997 967.737



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1337: real time      0.1344
    FORLOC:  cpu time      0.0579: real time      0.0581
    FORNL :  cpu time      1.8497: real time      1.8609
    FORCOR:  cpu time      1.1902: real time      1.1937
    FORHAR:  cpu time      0.0716: real time      0.0718
    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  =     -1820.77759648 eV

  energy  without entropy=    -1820.77759648  energy(sigma->0) =    -1820.77759648
 
 d Force = 0.2840283E+00[ 0.129E-01, 0.555E+00]  d Energy = 0.2865104E+00-0.248E-02
 d Force =-0.1546761E+01[-0.265E+01,-0.443E+00]  d Ewald  =-0.1546417E+01-0.344E-03


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


    POTLOK:  cpu time      1.1596: real time      1.1633


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.011695    0.407380
  FORCE total and by dimension    7.056028    0.980012
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0628: real time      0.0685
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135853.60 KBytes
  max/ min on nodes  :       7004.77       4291.32

    ORTHCH:  cpu time      0.7319: real time      0.7371
     LOOP+:  cpu time     42.0726: real time     42.4456


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


    POTLOK:  cpu time      0.1440: real time      0.1451
    SETDIJ:  cpu time      1.0122: real time      1.0147
     EDDAV:  cpu time      6.2007: real time      6.2452
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1401: real time      0.1409
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.5002: real time      7.5493

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9199927E+00  (-0.4321607E+02)
 number of electron    1199.9999989 magnetization       0.0000000
 augmentation part      -31.6869638 magnetization      -0.0000041

  free energy =  -0.182169747401E+04  energy without entropy=  -0.182169747401E+04


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




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


    POTLOK:  cpu time      0.1680: real time      0.1690
    SETDIJ:  cpu time      1.0059: real time      1.0087
    EDDIAG:  cpu time      0.7570: real time      0.7626
  RMM-DIIS:  cpu time      3.4694: real time      3.5043
    ORTHCH:  cpu time      0.1637: real time      0.1647
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1403: real time      0.1410
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7076: real time      5.7536

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5204486E+00  (-0.7011383E+00)
 number of electron    1199.9999989 magnetization       0.0000000
 augmentation part      -31.6550698 magnetization      -0.0001028

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9870
  0.9870

  free energy =  -0.182221792263E+04  energy without entropy=  -0.182221792263E+04


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




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1435: real time      0.1447
    SETDIJ:  cpu time      1.0139: real time      1.0165
    EDDIAG:  cpu time      0.7571: real time      0.7618
  RMM-DIIS:  cpu time      3.7430: real time      3.7681
    ORTHCH:  cpu time      0.1623: real time      0.1632
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1401: real time      0.1407
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.9633: real time      5.9986

 eigenvalue-minimisations  :  3554
 total energy-change (2. order) :-0.3777423E-01  (-0.9616878E-01)
 number of electron    1199.9999989 magnetization       0.0000000
 augmentation part      -31.6528596 magnetization      -0.0000492

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1889
  1.1889  1.1889

  free energy =  -0.182225569686E+04  energy without entropy=  -0.182225569686E+04


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1442: real time      0.1452
    SETDIJ:  cpu time      1.0020: real time      1.0047
    EDDIAG:  cpu time      0.7475: real time      0.7521
  RMM-DIIS:  cpu time      3.5103: real time      3.5367
    ORTHCH:  cpu time      0.1595: real time      0.1606
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1404: real time      0.1411
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7075: real time      5.7441

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) : 0.2800490E-01  (-0.1393164E-01)
 number of electron    1199.9999989 magnetization       0.0000000
 augmentation part      -31.6907376 magnetization      -0.0000344

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4301
  2.0259  0.9142  1.3502

  free energy =  -0.182222769196E+04  energy without entropy=  -0.182222769196E+04


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1432: real time      0.1442
    SETDIJ:  cpu time      1.0076: real time      1.0102
    EDDIAG:  cpu time      0.7493: real time      0.7538
  RMM-DIIS:  cpu time      3.4802: real time      3.5038
    ORTHCH:  cpu time      0.1642: real time      0.1651
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1402: real time      0.1409
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6882: real time      5.7217

 eigenvalue-minimisations  :  3405
 total energy-change (2. order) : 0.1986817E-02  (-0.4844931E-02)
 number of electron    1199.9999989 magnetization       0.0000000
 augmentation part      -31.7064355 magnetization      -0.0000279

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4409
  2.0482  0.8843  1.4156  1.4156

  free energy =  -0.182222570514E+04  energy without entropy=  -0.182222570514E+04


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




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


    POTLOK:  cpu time      0.1442: real time      0.1452
    SETDIJ:  cpu time      1.0218: real time      1.0245
    EDDIAG:  cpu time      0.8396: real time      0.8448
  RMM-DIIS:  cpu time      3.9569: real time      3.9886
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1409: real time      0.1416
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.2657: real time      6.3079

 eigenvalue-minimisations  :  3757
 total energy-change (2. order) :-0.8613523E-03  (-0.1317466E-02)
 number of electron    1199.9999989 magnetization       0.0000000
 augmentation part      -31.6932288 magnetization      -0.0000065

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4210
  2.5149  1.4320  1.4320  0.9422  0.7839

  free energy =  -0.182222656650E+04  energy without entropy=  -0.182222656650E+04


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1447: real time      0.1458
    SETDIJ:  cpu time      1.0153: real time      1.0179
    EDDIAG:  cpu time      0.7495: real time      0.7542
  RMM-DIIS:  cpu time      3.4366: real time      3.4711
    ORTHCH:  cpu time      0.1655: real time      0.1664
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.5123: real time      5.5562

 eigenvalue-minimisations  :  3339
 total energy-change (2. order) :-0.1163978E-03  (-0.1482314E-03)
 number of electron    1199.9999989 magnetization       0.0000000
 augmentation part      -31.6932288 magnetization      -0.0000065

  free energy =  -0.182222668289E+04  energy without entropy=  -0.182222668289E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.004   1.378   0.370   2.751
    2        1.006   1.395   0.379   2.781
    3        1.008   1.403   0.382   2.793
    4        1.003   1.374   0.368   2.745
    5        1.004   1.381   0.372   2.758
    6        1.006   1.393   0.377   2.776
    7        1.006   1.388   0.375   2.768
    8        1.003   1.373   0.368   2.745
    9        1.008   1.405   0.383   2.796
   10        1.004   1.379   0.371   2.753
   11        1.003   1.375   0.369   2.747
   12        1.005   1.386   0.374   2.765
   13        1.003   1.376   0.369   2.749
   14        1.004   1.383   0.373   2.760
   15        1.006   1.391   0.377   2.774
   16        1.004   1.380   0.371   2.755
   17        1.003   1.370   0.367   2.739
   18        1.003   1.370   0.366   2.739
   19        1.005   1.382   0.372   2.759
   20        1.006   1.391   0.376   2.773
   21        1.003   1.373   0.368   2.744
   22        1.010   1.421   0.391   2.822
   23        1.009   1.408   0.383   2.800
   24        1.005   1.390   0.376   2.771
   25        1.004   1.381   0.372   2.757
   26        1.005   1.384   0.373   2.762
   27        1.006   1.389   0.376   2.770
   28        1.003   1.378   0.371   2.753
   29        1.002   1.371   0.367   2.741
   30        1.004   1.380   0.371   2.756
   31        1.008   1.400   0.380   2.788
   32        1.006   1.394   0.378   2.778
   33        1.005   1.383   0.373   2.760
   34        1.006   1.386   0.374   2.766
   35        1.008   1.406   0.383   2.797
   36        1.005   1.386   0.374   2.766
   37        1.005   1.387   0.375   2.766
   38        1.007   1.393   0.376   2.776
   39        1.005   1.383   0.373   2.761
   40        1.004   1.377   0.370   2.750
   41        1.008   1.402   0.381   2.791
   42        1.004   1.376   0.369   2.749
   43        1.004   1.379   0.371   2.754
   44        1.005   1.384   0.373   2.762
   45        1.004   1.379   0.371   2.754
   46        1.002   1.358   0.361   2.720
   47        1.001   1.357   0.361   2.718
   48        1.004   1.376   0.369   2.749
   49        1.008   1.402   0.382   2.792
   50        1.006   1.393   0.377   2.777
   51        1.005   1.380   0.371   2.756
   52        1.004   1.383   0.373   2.760
   53        1.007   1.395   0.378   2.780
   54        1.003   1.372   0.368   2.743
   55        1.005   1.384   0.373   2.762
   56        1.008   1.399   0.380   2.787
   57        1.004   1.381   0.372   2.756
   58        1.007   1.400   0.381   2.788
   59        1.006   1.393   0.377   2.776
   60        1.005   1.384   0.373   2.763
   61        1.005   1.383   0.373   2.760
   62        1.003   1.372   0.368   2.743
   63        1.006   1.392   0.377   2.775
   64        1.006   1.390   0.376   2.772
   65        1.006   1.392   0.377   2.775
   66        1.005   1.387   0.374   2.766
   67        1.002   1.368   0.366   2.736
   68        1.004   1.379   0.372   2.755
   69        1.004   1.379   0.371   2.754
   70        1.005   1.389   0.375   2.769
   71        1.005   1.390   0.376   2.772
   72        1.004   1.379   0.370   2.753
   73        1.006   1.390   0.376   2.772
   74        1.003   1.372   0.368   2.743
   75        1.007   1.401   0.381   2.789
   76        1.005   1.387   0.374   2.766
   77        1.005   1.383   0.372   2.760
   78        1.005   1.389   0.376   2.769
   79        1.004   1.377   0.370   2.751
   80        1.005   1.385   0.374   2.763
   81        1.007   1.398   0.380   2.785
   82        1.006   1.391   0.376   2.772
   83        1.006   1.390   0.376   2.772
   84        1.003   1.373   0.367   2.743
   85        1.006   1.389   0.375   2.770
   86        1.005   1.386   0.373   2.764
   87        1.003   1.372   0.368   2.743
   88        1.001   1.361   0.363   2.725
   89        1.004   1.376   0.370   2.749
   90        1.004   1.378   0.370   2.752
   91        1.005   1.388   0.375   2.768
   92        1.005   1.384   0.373   2.762
   93        1.005   1.388   0.376   2.768
   94        1.003   1.372   0.368   2.743
   95        1.002   1.359   0.361   2.722
   96        1.005   1.387   0.374   2.767
   97        1.010   1.419   0.390   2.820
   98        1.004   1.374   0.368   2.745
   99        1.008   1.405   0.383   2.796
  100        1.006   1.393   0.378   2.777
  101        1.005   1.387   0.374   2.766
  102        1.006   1.393   0.377   2.776
  103        1.003   1.372   0.367   2.743
  104        1.004   1.377   0.370   2.751
  105        1.005   1.388   0.375   2.768
  106        1.005   1.385   0.373   2.764
  107        1.005   1.386   0.375   2.767
  108        1.002   1.368   0.366   2.736
  109        1.010   1.415   0.388   2.813
  110        1.008   1.406   0.383   2.797
  111        1.004   1.378   0.371   2.753
  112        1.009   1.413   0.387   2.809
  113        1.004   1.376   0.369   2.750
  114        1.007   1.399   0.380   2.785
  115        1.005   1.388   0.375   2.769
  116        1.001   1.354   0.359   2.714
  117        1.008   1.401   0.381   2.790
  118        1.006   1.391   0.377   2.773
  119        1.003   1.369   0.366   2.738
  120        1.009   1.410   0.386   2.804
  121        1.003   1.373   0.368   2.744
  122        1.002   1.371   0.368   2.741
  123        1.005   1.388   0.375   2.769
  124        1.004   1.378   0.370   2.753
  125        1.004   1.383   0.374   2.761
  126        1.004   1.380   0.371   2.755
  127        1.004   1.377   0.369   2.750
  128        1.003   1.371   0.367   2.741
  129        1.006   1.397   0.380   2.783
  130        1.007   1.399   0.380   2.786
  131        1.004   1.374   0.368   2.746
  132        1.005   1.385   0.373   2.763
  133        1.007   1.400   0.381   2.788
  134        1.008   1.399   0.380   2.786
  135        1.006   1.389   0.376   2.771
  136        1.006   1.394   0.378   2.778
  137        1.007   1.398   0.380   2.785
  138        1.003   1.369   0.366   2.737
  139        1.003   1.371   0.367   2.741
  140        1.004   1.381   0.372   2.756
  141        1.006   1.394   0.378   2.777
  142        1.002   1.367   0.365   2.734
  143        1.006   1.394   0.378   2.778
  144        1.006   1.394   0.377   2.778
  145        1.005   1.383   0.372   2.760
  146        1.005   1.382   0.372   2.759
  147        1.005   1.383   0.373   2.760
  148        1.004   1.382   0.372   2.758
  149        1.006   1.394   0.378   2.778
  150        1.001   1.357   0.360   2.718
  151        1.239   2.449   0.000   3.689
  152        1.240   2.452   0.000   3.691
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.689
  155        1.239   2.448   0.000   3.688
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.689
  158        1.239   2.449   0.000   3.689
  159        1.240   2.447   0.000   3.686
  160        1.240   2.448   0.000   3.688
  161        1.240   2.448   0.000   3.688
  162        1.240   2.445   0.000   3.685
  163        1.239   2.452   0.000   3.691
  164        1.239   2.453   0.000   3.692
  165        1.239   2.451   0.000   3.690
  166        1.240   2.448   0.000   3.687
  167        1.240   2.448   0.000   3.687
  168        1.239   2.451   0.000   3.690
  169        1.240   2.449   0.000   3.689
  170        1.240   2.448   0.000   3.688
  171        1.239   2.451   0.000   3.690
  172        1.239   2.461   0.000   3.700
  173        1.239   2.458   0.000   3.698
  174        1.239   2.451   0.000   3.690
  175        1.239   2.446   0.000   3.686
  176        1.240   2.448   0.000   3.687
  177        1.240   2.449   0.000   3.688
  178        1.240   2.446   0.000   3.686
  179        1.240   2.446   0.000   3.686
  180        1.239   2.453   0.000   3.693
  181        1.240   2.447   0.000   3.687
  182        1.240   2.451   0.000   3.690
  183        1.239   2.449   0.000   3.688
  184        1.239   2.456   0.000   3.696
  185        1.240   2.447   0.000   3.687
  186        1.239   2.450   0.000   3.690
  187        1.239   2.455   0.000   3.695
  188        1.240   2.448   0.000   3.687
  189        1.239   2.455   0.000   3.694
  190        1.239   2.450   0.000   3.689
  191        1.240   2.444   0.000   3.684
  192        1.239   2.459   0.000   3.698
  193        1.240   2.446   0.000   3.686
  194        1.240   2.447   0.000   3.687
  195        1.239   2.452   0.000   3.692
  196        1.240   2.445   0.000   3.684
  197        1.240   2.446   0.000   3.685
  198        1.240   2.449   0.000   3.689
  199        1.240   2.448   0.000   3.687
  200        1.239   2.453   0.000   3.692
  201        1.239   2.451   0.000   3.691
  202        1.239   2.451   0.000   3.691
  203        1.240   2.446   0.000   3.686
  204        1.239   2.451   0.000   3.690
  205        1.239   2.452   0.000   3.691
  206        1.240   2.448   0.000   3.687
  207        1.239   2.454   0.000   3.693
  208        1.239   2.450   0.000   3.689
  209        1.240   2.451   0.000   3.691
  210        1.239   2.454   0.000   3.694
  211        1.240   2.446   0.000   3.686
  212        1.239   2.451   0.000   3.690
  213        1.240   2.446   0.000   3.686
  214        1.240   2.449   0.000   3.688
  215        1.239   2.456   0.000   3.695
  216        1.239   2.458   0.000   3.697
  217        1.240   2.447   0.000   3.687
  218        1.240   2.448   0.000   3.688
  219        1.239   2.452   0.000   3.691
  220        1.239   2.450   0.000   3.689
  221        1.239   2.452   0.000   3.692
  222        1.240   2.449   0.000   3.689
  223        1.239   2.450   0.000   3.689
  224        1.240   2.448   0.000   3.687
  225        1.240   2.443   0.000   3.682
  226        1.239   2.449   0.000   3.688
  227        1.239   2.452   0.000   3.691
  228        1.239   2.452   0.000   3.692
  229        1.240   2.447   0.000   3.686
  230        1.239   2.449   0.000   3.688
  231        1.239   2.450   0.000   3.689
  232        1.239   2.458   0.000   3.698
  233        1.240   2.448   0.000   3.688
  234        1.239   2.455   0.000   3.695
  235        1.240   2.451   0.000   3.690
  236        1.240   2.448   0.000   3.688
  237        1.239   2.454   0.000   3.693
  238        1.240   2.444   0.000   3.684
  239        1.239   2.452   0.000   3.691
  240        1.240   2.449   0.000   3.688
  241        1.239   2.452   0.000   3.692
  242        1.240   2.449   0.000   3.689
  243        1.240   2.447   0.000   3.686
  244        1.240   2.451   0.000   3.690
  245        1.240   2.448   0.000   3.688
  246        1.240   2.447   0.000   3.687
  247        1.239   2.462   0.000   3.701
  248        1.240   2.447   0.000   3.687
  249        1.239   2.450   0.000   3.689
  250        1.239   2.454   0.000   3.693
  251        1.240   2.451   0.000   3.691
  252        1.239   2.452   0.000   3.691
  253        1.240   2.449   0.000   3.689
  254        1.240   2.451   0.000   3.690
  255        1.239   2.452   0.000   3.691
  256        1.240   2.443   0.000   3.683
  257        1.240   2.445   0.000   3.685
  258        1.240   2.445   0.000   3.685
  259        1.240   2.455   0.000   3.694
  260        1.239   2.452   0.000   3.691
  261        1.240   2.447   0.000   3.687
  262        1.240   2.457   0.000   3.697
  263        1.240   2.450   0.000   3.689
  264        1.239   2.451   0.000   3.691
  265        1.240   2.455   0.000   3.694
  266        1.240   2.446   0.000   3.685
  267        1.239   2.444   0.000   3.683
  268        1.240   2.446   0.000   3.686
  269        1.239   2.452   0.000   3.691
  270        1.239   2.451   0.000   3.690
  271        1.240   2.444   0.000   3.684
  272        1.239   2.449   0.000   3.688
  273        1.239   2.450   0.000   3.689
  274        1.240   2.448   0.000   3.688
  275        1.240   2.446   0.000   3.685
  276        1.240   2.446   0.000   3.686
  277        1.240   2.447   0.000   3.686
  278        1.240   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.691
  281        1.239   2.453   0.000   3.693
  282        1.239   2.447   0.000   3.687
  283        1.240   2.452   0.000   3.691
  284        1.240   2.452   0.000   3.692
  285        1.239   2.450   0.000   3.689
  286        1.240   2.448   0.000   3.688
  287        1.239   2.451   0.000   3.690
  288        1.239   2.454   0.000   3.693
  289        1.240   2.445   0.000   3.684
  290        1.239   2.448   0.000   3.688
  291        1.239   2.453   0.000   3.693
  292        1.240   2.448   0.000   3.687
  293        1.239   2.455   0.000   3.694
  294        1.239   2.452   0.000   3.691
  295        1.240   2.451   0.000   3.691
  296        1.239   2.451   0.000   3.691
  297        1.239   2.449   0.000   3.688
  298        1.239   2.452   0.000   3.691
  299        1.240   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.674 575.247  56.036 967.957



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000   0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1320: real time      0.1326
    FORLOC:  cpu time      0.0581: real time      0.0583
    FORNL :  cpu time      1.8510: real time      1.8615
    FORCOR:  cpu time      1.1852: real time      1.1889
    FORHAR:  cpu time      0.0721: real time      0.0724
    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  =     -1822.22668289 eV

  energy  without entropy=    -1822.22668289  energy(sigma->0) =    -1822.22668289
 
 d Force = 0.1446240E+01[ 0.326E+00, 0.257E+01]  d Energy = 0.1449086E+01-0.285E-02
 d Force =-0.3379264E+00[-0.324E+01, 0.256E+01]  d Ewald  =-0.3469945E+00 0.907E-02


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


    POTLOK:  cpu time      1.1592: real time      1.1630


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.532334    0.208047
  FORCE total and by dimension    3.603479    0.490831
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -1.449086  1 .order   -1.446240   -2.566671   -0.325810
  (g-gl).g = 0.225E+01      g.g   = 0.240E+01  gl.gl    = 0.353E+01
 g(Force)  = 0.240E+01   g(Stress)= 0.000E+00 ortho     = 0.275E-01
 gamma     =   0.63616
 trial     =   1.06089
 opt step  =   1.21514  (harmonic =   1.21514) maximal distance =0.05364088
 next E    = -1822.247522   (d E  =  -1.46993)


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


    WAVPRE:  cpu time      0.0634: real time      0.0685
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135855.40 KBytes
  max/ min on nodes  :       7006.05       4291.20

    ORTHCH:  cpu time      0.7311: real time      0.7360
     LOOP+:  cpu time     47.6579: real time     47.9824


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


    POTLOK:  cpu time      0.1427: real time      0.1438
    SETDIJ:  cpu time      1.0109: real time      1.0136
     EDDAV:  cpu time      6.8668: real time      6.9144
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1406: real time      0.1414
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.1645: real time      8.2166

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1424075E-01  (-0.9186188E+00)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.6925973 magnetization       0.0000516

  free energy =  -0.182224080724E+04  energy without entropy=  -0.182224080724E+04


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




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


    POTLOK:  cpu time      0.1595: real time      0.1633
    SETDIJ:  cpu time      1.0247: real time      1.0276
    EDDIAG:  cpu time      0.7559: real time      0.7608
  RMM-DIIS:  cpu time      3.4783: real time      3.5030
    ORTHCH:  cpu time      0.1727: real time      0.1737
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1414: real time      0.1421
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7360: real time      5.7739

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1084046E-01  (-0.1464735E-01)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.6936616 magnetization       0.0000225

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9896
  0.9896

  free energy =  -0.182225164770E+04  energy without entropy=  -0.182225164770E+04


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




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


    POTLOK:  cpu time      0.1747: real time      0.1757
    SETDIJ:  cpu time      1.0098: real time      1.0127
    EDDIAG:  cpu time      0.7580: real time      0.7627
  RMM-DIIS:  cpu time      3.7296: real time      3.7592
    ORTHCH:  cpu time      0.1585: real time      0.1594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1415: real time      0.1421
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9756: real time      6.0155

 eigenvalue-minimisations  :  3589
 total energy-change (2. order) :-0.8602978E-03  (-0.2088045E-02)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.6944482 magnetization       0.0000169

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2387
  1.2387  1.2387

  free energy =  -0.182225250800E+04  energy without entropy=  -0.182225250800E+04


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




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


    POTLOK:  cpu time      0.1679: real time      0.1689
    SETDIJ:  cpu time      1.0123: real time      1.0149
    EDDIAG:  cpu time      0.7479: real time      0.7527
  RMM-DIIS:  cpu time      3.4619: real time      3.4957
    ORTHCH:  cpu time      0.1596: real time      0.1605
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1411: real time      0.1418
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6943: real time      5.7381

 eigenvalue-minimisations  :  3382
 total energy-change (2. order) : 0.6039620E-03  (-0.3124720E-03)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.6948489 magnetization       0.0000134

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4050
  2.0979  1.2392  0.8779

  free energy =  -0.182225190403E+04  energy without entropy=  -0.182225190403E+04


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1439: real time      0.1448
    SETDIJ:  cpu time      1.0041: real time      1.0070
    EDDIAG:  cpu time      0.7649: real time      0.7698
  RMM-DIIS:  cpu time      2.9851: real time      3.0058
    ORTHCH:  cpu time      0.1650: real time      0.1660
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.0637: real time      5.0940

 eigenvalue-minimisations  :  2781
 total energy-change (2. order) :-0.1020754E-04  (-0.8868753E-04)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.6948489 magnetization       0.0000134

  free energy =  -0.182225191424E+04  energy without entropy=  -0.182225191424E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.004   1.377   0.369   2.751
    2        1.006   1.395   0.378   2.780
    3        1.008   1.406   0.383   2.797
    4        1.003   1.370   0.366   2.740
    5        1.004   1.381   0.372   2.757
    6        1.006   1.393   0.377   2.776
    7        1.006   1.389   0.375   2.769
    8        1.003   1.375   0.369   2.747
    9        1.008   1.406   0.384   2.797
   10        1.004   1.380   0.371   2.755
   11        1.003   1.375   0.369   2.747
   12        1.005   1.387   0.374   2.766
   13        1.004   1.376   0.369   2.749
   14        1.004   1.384   0.373   2.762
   15        1.006   1.394   0.378   2.778
   16        1.004   1.381   0.372   2.757
   17        1.003   1.371   0.367   2.740
   18        1.003   1.369   0.366   2.737
   19        1.004   1.380   0.371   2.756
   20        1.006   1.389   0.375   2.771
   21        1.003   1.370   0.367   2.740
   22        1.010   1.419   0.390   2.819
   23        1.009   1.406   0.382   2.797
   24        1.006   1.390   0.376   2.772
   25        1.004   1.381   0.372   2.757
   26        1.005   1.385   0.373   2.764
   27        1.006   1.390   0.376   2.772
   28        1.004   1.381   0.372   2.757
   29        1.003   1.373   0.368   2.743
   30        1.005   1.381   0.371   2.758
   31        1.008   1.402   0.381   2.791
   32        1.007   1.396   0.379   2.783
   33        1.005   1.384   0.373   2.762
   34        1.006   1.387   0.375   2.768
   35        1.008   1.406   0.383   2.797
   36        1.005   1.384   0.373   2.763
   37        1.005   1.387   0.375   2.768
   38        1.007   1.390   0.375   2.771
   39        1.004   1.382   0.373   2.759
   40        1.003   1.376   0.370   2.749
   41        1.008   1.400   0.380   2.787
   42        1.003   1.374   0.368   2.745
   43        1.004   1.376   0.370   2.749
   44        1.005   1.384   0.374   2.763
   45        1.004   1.378   0.371   2.753
   46        1.002   1.358   0.361   2.721
   47        1.001   1.357   0.361   2.718
   48        1.004   1.376   0.369   2.748
   49        1.008   1.404   0.382   2.794
   50        1.007   1.395   0.378   2.780
   51        1.005   1.381   0.371   2.757
   52        1.004   1.382   0.373   2.760
   53        1.006   1.394   0.377   2.777
   54        1.003   1.369   0.366   2.738
   55        1.005   1.383   0.373   2.760
   56        1.007   1.396   0.378   2.782
   57        1.004   1.379   0.371   2.755
   58        1.007   1.401   0.381   2.790
   59        1.006   1.394   0.378   2.777
   60        1.005   1.388   0.375   2.769
   61        1.005   1.384   0.373   2.762
   62        1.003   1.373   0.368   2.744
   63        1.006   1.395   0.379   2.780
   64        1.006   1.391   0.376   2.773
   65        1.006   1.393   0.377   2.777
   66        1.005   1.389   0.375   2.769
   67        1.002   1.367   0.365   2.735
   68        1.004   1.380   0.372   2.756
   69        1.004   1.378   0.370   2.752
   70        1.005   1.389   0.375   2.769
   71        1.005   1.390   0.376   2.771
   72        1.004   1.378   0.370   2.752
   73        1.006   1.392   0.376   2.775
   74        1.003   1.373   0.368   2.744
   75        1.008   1.404   0.383   2.794
   76        1.005   1.389   0.375   2.769
   77        1.005   1.383   0.372   2.760
   78        1.005   1.390   0.376   2.771
   79        1.004   1.377   0.370   2.751
   80        1.004   1.382   0.372   2.759
   81        1.007   1.400   0.380   2.787
   82        1.005   1.389   0.375   2.770
   83        1.006   1.391   0.376   2.773
   84        1.003   1.372   0.367   2.743
   85        1.006   1.390   0.375   2.771
   86        1.006   1.388   0.374   2.768
   87        1.003   1.372   0.367   2.742
   88        1.001   1.362   0.364   2.727
   89        1.004   1.377   0.370   2.751
   90        1.004   1.378   0.370   2.752
   91        1.006   1.388   0.375   2.768
   92        1.005   1.384   0.373   2.762
   93        1.005   1.390   0.376   2.771
   94        1.003   1.372   0.367   2.742
   95        1.002   1.359   0.361   2.722
   96        1.005   1.386   0.374   2.765
   97        1.010   1.420   0.391   2.821
   98        1.004   1.374   0.368   2.745
   99        1.008   1.403   0.382   2.792
  100        1.006   1.394   0.378   2.778
  101        1.005   1.386   0.374   2.765
  102        1.006   1.392   0.376   2.775
  103        1.003   1.371   0.367   2.741
  104        1.003   1.376   0.369   2.749
  105        1.006   1.390   0.376   2.771
  106        1.005   1.385   0.374   2.764
  107        1.005   1.388   0.376   2.769
  108        1.002   1.367   0.366   2.735
  109        1.010   1.419   0.389   2.819
  110        1.009   1.409   0.385   2.802
  111        1.003   1.376   0.370   2.750
  112        1.009   1.413   0.387   2.809
  113        1.004   1.375   0.368   2.747
  114        1.007   1.399   0.380   2.785
  115        1.005   1.387   0.375   2.767
  116        1.001   1.351   0.357   2.709
  117        1.008   1.401   0.381   2.790
  118        1.006   1.391   0.377   2.774
  119        1.002   1.367   0.365   2.734
  120        1.009   1.411   0.386   2.806
  121        1.003   1.372   0.368   2.743
  122        1.003   1.372   0.368   2.742
  123        1.006   1.391   0.376   2.773
  124        1.004   1.378   0.370   2.752
  125        1.004   1.386   0.375   2.765
  126        1.004   1.381   0.371   2.756
  127        1.004   1.375   0.369   2.748
  128        1.003   1.372   0.367   2.742
  129        1.006   1.396   0.380   2.782
  130        1.007   1.400   0.381   2.788
  131        1.004   1.373   0.367   2.744
  132        1.005   1.385   0.373   2.763
  133        1.008   1.402   0.382   2.791
  134        1.008   1.399   0.380   2.787
  135        1.006   1.389   0.376   2.771
  136        1.007   1.395   0.378   2.780
  137        1.007   1.398   0.379   2.784
  138        1.003   1.369   0.366   2.738
  139        1.003   1.372   0.367   2.742
  140        1.004   1.381   0.372   2.757
  141        1.006   1.394   0.378   2.778
  142        1.002   1.366   0.364   2.732
  143        1.006   1.394   0.378   2.777
  144        1.007   1.397   0.379   2.783
  145        1.005   1.381   0.371   2.756
  146        1.005   1.383   0.373   2.761
  147        1.004   1.382   0.372   2.759
  148        1.005   1.382   0.372   2.759
  149        1.007   1.397   0.379   2.783
  150        1.001   1.357   0.360   2.718
  151        1.239   2.449   0.000   3.689
  152        1.239   2.453   0.000   3.692
  153        1.239   2.451   0.000   3.690
  154        1.239   2.449   0.000   3.689
  155        1.239   2.449   0.000   3.688
  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   3.689
  159        1.239   2.448   0.000   3.688
  160        1.240   2.448   0.000   3.688
  161        1.240   2.448   0.000   3.688
  162        1.240   2.446   0.000   3.685
  163        1.239   2.452   0.000   3.691
  164        1.239   2.453   0.000   3.693
  165        1.239   2.451   0.000   3.691
  166        1.240   2.447   0.000   3.687
  167        1.240   2.448   0.000   3.687
  168        1.239   2.449   0.000   3.689
  169        1.240   2.450   0.000   3.689
  170        1.240   2.447   0.000   3.687
  171        1.239   2.450   0.000   3.690
  172        1.239   2.462   0.000   3.701
  173        1.239   2.459   0.000   3.698
  174        1.239   2.450   0.000   3.689
  175        1.239   2.447   0.000   3.686
  176        1.240   2.447   0.000   3.687
  177        1.239   2.450   0.000   3.690
  178        1.240   2.446   0.000   3.686
  179        1.240   2.447   0.000   3.686
  180        1.239   2.454   0.000   3.693
  181        1.240   2.448   0.000   3.688
  182        1.240   2.451   0.000   3.691
  183        1.239   2.449   0.000   3.689
  184        1.239   2.457   0.000   3.696
  185        1.240   2.447   0.000   3.687
  186        1.239   2.451   0.000   3.690
  187        1.239   2.454   0.000   3.694
  188        1.240   2.446   0.000   3.686
  189        1.239   2.454   0.000   3.693
  190        1.240   2.449   0.000   3.689
  191        1.240   2.444   0.000   3.684
  192        1.239   2.460   0.000   3.699
  193        1.240   2.446   0.000   3.685
  194        1.240   2.448   0.000   3.688
  195        1.239   2.452   0.000   3.692
  196        1.240   2.444   0.000   3.684
  197        1.240   2.445   0.000   3.685
  198        1.240   2.451   0.000   3.690
  199        1.240   2.448   0.000   3.687
  200        1.239   2.453   0.000   3.692
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.240   2.446   0.000   3.686
  204        1.239   2.450   0.000   3.689
  205        1.239   2.452   0.000   3.691
  206        1.240   2.448   0.000   3.688
  207        1.239   2.454   0.000   3.694
  208        1.239   2.449   0.000   3.689
  209        1.240   2.451   0.000   3.690
  210        1.239   2.454   0.000   3.693
  211        1.240   2.446   0.000   3.686
  212        1.239   2.450   0.000   3.689
  213        1.240   2.446   0.000   3.686
  214        1.240   2.448   0.000   3.688
  215        1.239   2.455   0.000   3.694
  216        1.239   2.456   0.000   3.696
  217        1.240   2.447   0.000   3.687
  218        1.240   2.449   0.000   3.688
  219        1.239   2.452   0.000   3.692
  220        1.239   2.449   0.000   3.689
  221        1.239   2.453   0.000   3.693
  222        1.240   2.449   0.000   3.689
  223        1.239   2.451   0.000   3.690
  224        1.239   2.449   0.000   3.689
  225        1.240   2.444   0.000   3.684
  226        1.239   2.448   0.000   3.687
  227        1.239   2.452   0.000   3.691
  228        1.239   2.452   0.000   3.692
  229        1.240   2.447   0.000   3.687
  230        1.239   2.448   0.000   3.688
  231        1.239   2.450   0.000   3.689
  232        1.239   2.459   0.000   3.699
  233        1.239   2.448   0.000   3.687
  234        1.239   2.455   0.000   3.695
  235        1.239   2.450   0.000   3.689
  236        1.240   2.448   0.000   3.688
  237        1.239   2.454   0.000   3.693
  238        1.240   2.444   0.000   3.684
  239        1.239   2.452   0.000   3.691
  240        1.240   2.449   0.000   3.688
  241        1.239   2.452   0.000   3.691
  242        1.240   2.450   0.000   3.689
  243        1.240   2.447   0.000   3.687
  244        1.240   2.452   0.000   3.691
  245        1.240   2.447   0.000   3.687
  246        1.240   2.446   0.000   3.686
  247        1.239   2.461   0.000   3.701
  248        1.240   2.447   0.000   3.686
  249        1.239   2.448   0.000   3.688
  250        1.239   2.454   0.000   3.693
  251        1.240   2.451   0.000   3.691
  252        1.239   2.452   0.000   3.691
  253        1.240   2.449   0.000   3.688
  254        1.240   2.451   0.000   3.691
  255        1.239   2.453   0.000   3.692
  256        1.240   2.444   0.000   3.684
  257        1.240   2.446   0.000   3.685
  258        1.240   2.445   0.000   3.685
  259        1.240   2.457   0.000   3.696
  260        1.239   2.452   0.000   3.691
  261        1.240   2.448   0.000   3.687
  262        1.240   2.458   0.000   3.698
  263        1.240   2.449   0.000   3.688
  264        1.239   2.450   0.000   3.689
  265        1.240   2.456   0.000   3.695
  266        1.240   2.445   0.000   3.685
  267        1.239   2.442   0.000   3.682
  268        1.240   2.445   0.000   3.684
  269        1.239   2.453   0.000   3.692
  270        1.239   2.451   0.000   3.690
  271        1.240   2.443   0.000   3.683
  272        1.239   2.450   0.000   3.689
  273        1.239   2.451   0.000   3.690
  274        1.240   2.448   0.000   3.688
  275        1.240   2.447   0.000   3.686
  276        1.239   2.447   0.000   3.686
  277        1.240   2.447   0.000   3.687
  278        1.239   2.450   0.000   3.690
  279        1.240   2.450   0.000   3.689
  280        1.239   2.451   0.000   3.691
  281        1.240   2.454   0.000   3.693
  282        1.240   2.446   0.000   3.686
  283        1.240   2.451   0.000   3.691
  284        1.240   2.452   0.000   3.692
  285        1.239   2.449   0.000   3.688
  286        1.240   2.448   0.000   3.687
  287        1.239   2.451   0.000   3.691
  288        1.239   2.454   0.000   3.693
  289        1.240   2.443   0.000   3.683
  290        1.239   2.449   0.000   3.688
  291        1.239   2.454   0.000   3.693
  292        1.240   2.448   0.000   3.687
  293        1.239   2.455   0.000   3.694
  294        1.239   2.452   0.000   3.691
  295        1.240   2.451   0.000   3.691
  296        1.239   2.451   0.000   3.690
  297        1.239   2.449   0.000   3.689
  298        1.239   2.453   0.000   3.693
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.676 575.273  56.044 967.992



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54        0.000  -0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1365: real time      0.1372
    FORLOC:  cpu time      0.0576: real time      0.0577
    FORNL :  cpu time      1.8512: real time      1.8617
    FORCOR:  cpu time      1.1866: real time      1.1901
    FORHAR:  cpu time      0.0712: real time      0.0714
    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  =     -1822.25191424 eV

  energy  without entropy=    -1822.25191424  energy(sigma->0) =    -1822.25191424
 
 d Force = 0.2442818E-01[ 0.149E-02, 0.474E-01]  d Energy = 0.2523135E-01-0.803E-03
 d Force =-0.5316835E+00[-0.592E+00,-0.471E+00]  d Ewald  =-0.5317041E+00 0.206E-04


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


    POTLOK:  cpu time      1.1618: real time      1.1662


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.571010    0.230928
  FORCE total and by dimension    3.999782    0.532895
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0635: real time      0.1008
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135799.75 KBytes
  max/ min on nodes  :       7005.21       4289.95

    ORTHCH:  cpu time      0.7760: real time      0.7829
     LOOP+:  cpu time     35.9794: real time     36.2506


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


    POTLOK:  cpu time      0.1609: real time      0.1625
    SETDIJ:  cpu time      1.0131: real time      1.0165
     EDDAV:  cpu time      5.9608: real time      6.0043
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1386: real time      0.1394
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.2767: real time      7.3261

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2995575E+00  (-0.1490134E+02)
 number of electron    1199.9999901 magnetization       0.0000000
 augmentation part      -31.6818268 magnetization      -0.0000109

  free energy =  -0.182255146153E+04  energy without entropy=  -0.182255146153E+04


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




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


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      1.0080: real time      1.0115
    EDDIAG:  cpu time      0.7582: real time      0.7631
  RMM-DIIS:  cpu time      3.5066: real time      3.5308
    ORTHCH:  cpu time      0.1588: real time      0.1597
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1397: real time      0.1404
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7192: real time      5.7544

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1739145E+00  (-0.2376322E+00)
 number of electron    1199.9999901 magnetization       0.0000000
 augmentation part      -31.6707028 magnetization      -0.0000031

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0123
  1.0123

  free energy =  -0.182272537602E+04  energy without entropy=  -0.182272537602E+04


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




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


    POTLOK:  cpu time      0.1451: real time      0.1462
    SETDIJ:  cpu time      1.0132: real time      1.0161
    EDDIAG:  cpu time      0.7468: real time      0.7518
  RMM-DIIS:  cpu time      3.5667: real time      3.6072
    ORTHCH:  cpu time      0.1594: real time      0.1604
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1387: real time      0.1394
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7738: real time      5.8250

 eigenvalue-minimisations  :  3476
 total energy-change (2. order) :-0.6414027E-02  (-0.3002660E-01)
 number of electron    1199.9999901 magnetization       0.0000000
 augmentation part      -31.6711478 magnetization       0.0000332

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2330
  1.2330  1.2330

  free energy =  -0.182273179005E+04  energy without entropy=  -0.182273179005E+04


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




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


    POTLOK:  cpu time      0.1589: real time      0.1660
    SETDIJ:  cpu time      1.0227: real time      1.0253
    EDDIAG:  cpu time      0.7455: real time      0.7506
  RMM-DIIS:  cpu time      3.5389: real time      3.5624
    ORTHCH:  cpu time      0.1622: real time      0.1633
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1405: real time      0.1412
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7729: real time      5.8131

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.9987195E-02  (-0.5416639E-02)
 number of electron    1199.9999901 magnetization       0.0000000
 augmentation part      -31.6840458 magnetization       0.0000621

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4568
  2.1859  1.2851  0.8993

  free energy =  -0.182272180285E+04  energy without entropy=  -0.182272180285E+04


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1443
    SETDIJ:  cpu time      1.0110: real time      1.0137
    EDDIAG:  cpu time      0.7516: real time      0.7565
  RMM-DIIS:  cpu time      3.6352: real time      3.6642
    ORTHCH:  cpu time      0.1613: real time      0.1623
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1379: real time      0.1386
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8440: real time      5.8833

 eigenvalue-minimisations  :  3521
 total energy-change (2. order) :-0.1310209E-03  (-0.1752536E-02)
 number of electron    1199.9999901 magnetization       0.0000000
 augmentation part      -31.6885764 magnetization       0.0000256

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4647
  2.0374  1.6452  1.3087  0.8675

  free energy =  -0.182272193387E+04  energy without entropy=  -0.182272193387E+04


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1435: real time      0.1446
    SETDIJ:  cpu time      1.0110: real time      1.0137
    EDDIAG:  cpu time      0.7585: real time      0.7632
  RMM-DIIS:  cpu time      3.6993: real time      3.7307
    ORTHCH:  cpu time      0.1638: real time      0.1647
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1396: real time      0.1402
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.9192: real time      5.9606

 eigenvalue-minimisations  :  3607
 total energy-change (2. order) :-0.1893945E-03  (-0.3397734E-03)
 number of electron    1199.9999901 magnetization       0.0000000
 augmentation part      -31.6837145 magnetization       0.0000047

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4714
  2.6355  1.6771  1.3091  0.9487  0.7864

  free energy =  -0.182272212327E+04  energy without entropy=  -0.182272212327E+04


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1719: real time      0.1759
    SETDIJ:  cpu time      1.0052: real time      1.0083
    EDDIAG:  cpu time      0.7868: real time      0.7921
  RMM-DIIS:  cpu time      2.7780: real time      2.7988
    ORTHCH:  cpu time      0.1600: real time      0.1610
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9027: real time      4.9370

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.4486800E-04  (-0.5627640E-04)
 number of electron    1199.9999901 magnetization       0.0000000
 augmentation part      -31.6837145 magnetization       0.0000047

  free energy =  -0.182272216813E+04  energy without entropy=  -0.182272216813E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.384   0.373   2.761
    3        1.006   1.390   0.376   2.772
    4        1.004   1.378   0.370   2.753
    5        1.004   1.379   0.370   2.753
    6        1.006   1.390   0.376   2.772
    7        1.006   1.393   0.377   2.776
    8        1.006   1.391   0.376   2.772
    9        1.005   1.387   0.374   2.767
   10        1.004   1.384   0.373   2.761
   11        1.004   1.384   0.373   2.761
   12        1.005   1.387   0.374   2.767
   13        1.004   1.383   0.373   2.760
   14        1.004   1.383   0.372   2.759
   15        1.006   1.388   0.374   2.768
   16        1.005   1.384   0.373   2.761
   17        1.005   1.384   0.373   2.762
   18        1.005   1.382   0.372   2.758
   19        1.005   1.384   0.374   2.763
   20        1.003   1.375   0.368   2.747
   21        1.003   1.376   0.369   2.748
   22        1.005   1.389   0.376   2.770
   23        1.005   1.381   0.371   2.757
   24        1.006   1.393   0.377   2.776
   25        1.005   1.386   0.374   2.765
   26        1.006   1.393   0.377   2.776
   27        1.006   1.393   0.378   2.777
   28        1.004   1.381   0.372   2.756
   29        1.005   1.389   0.375   2.769
   30        1.005   1.387   0.374   2.766
   31        1.007   1.397   0.379   2.782
   32        1.006   1.392   0.377   2.775
   33        1.005   1.384   0.373   2.762
   34        1.007   1.399   0.380   2.786
   35        1.006   1.387   0.374   2.767
   36        1.005   1.384   0.373   2.762
   37        1.006   1.394   0.378   2.778
   38        1.005   1.384   0.373   2.762
   39        1.004   1.381   0.372   2.757
   40        1.004   1.378   0.371   2.752
   41        1.006   1.389   0.375   2.770
   42        1.004   1.379   0.371   2.754
   43        1.003   1.373   0.368   2.744
   44        1.005   1.388   0.375   2.769
   45        1.004   1.380   0.371   2.755
   46        1.005   1.381   0.372   2.758
   47        1.005   1.384   0.373   2.761
   48        1.004   1.378   0.370   2.752
   49        1.007   1.393   0.377   2.777
   50        1.006   1.391   0.376   2.773
   51        1.005   1.386   0.374   2.766
   52        1.004   1.383   0.373   2.760
   53        1.005   1.384   0.373   2.762
   54        1.004   1.375   0.369   2.748
   55        1.005   1.386   0.374   2.765
   56        1.006   1.388   0.375   2.769
   57        1.004   1.377   0.370   2.751
   58        1.004   1.381   0.372   2.757
   59        1.006   1.392   0.377   2.774
   60        1.006   1.393   0.377   2.776
   61        1.005   1.382   0.372   2.760
   62        1.005   1.383   0.373   2.760
   63        1.006   1.390   0.376   2.771
   64        1.004   1.380   0.371   2.755
   65        1.005   1.386   0.374   2.765
   66        1.005   1.387   0.374   2.765
   67        1.004   1.379   0.371   2.754
   68        1.005   1.385   0.374   2.764
   69        1.005   1.382   0.372   2.759
   70        1.006   1.391   0.376   2.772
   71        1.005   1.384   0.373   2.762
   72        1.004   1.381   0.371   2.756
   73        1.007   1.395   0.377   2.779
   74        1.006   1.393   0.378   2.777
   75        1.006   1.391   0.376   2.773
   76        1.005   1.388   0.374   2.767
   77        1.005   1.387   0.375   2.767
   78        1.004   1.380   0.371   2.755
   79        1.005   1.384   0.373   2.762
   80        1.003   1.375   0.369   2.747
   81        1.006   1.391   0.376   2.774
   82        1.005   1.390   0.376   2.771
   83        1.005   1.386   0.374   2.765
   84        1.005   1.389   0.375   2.769
   85        1.005   1.387   0.375   2.767
   86        1.006   1.389   0.375   2.770
   87        1.005   1.386   0.374   2.766
   88        1.004   1.379   0.371   2.753
   89        1.005   1.386   0.374   2.766
   90        1.004   1.381   0.371   2.756
   91        1.005   1.383   0.372   2.760
   92        1.005   1.382   0.373   2.759
   93        1.005   1.383   0.372   2.760
   94        1.006   1.390   0.376   2.772
   95        1.004   1.381   0.372   2.758
   96        1.004   1.380   0.371   2.755
   97        1.006   1.395   0.379   2.780
   98        1.005   1.387   0.374   2.766
   99        1.005   1.383   0.372   2.760
  100        1.005   1.389   0.376   2.770
  101        1.006   1.389   0.375   2.770
  102        1.007   1.396   0.379   2.782
  103        1.004   1.380   0.371   2.755
  104        1.004   1.379   0.371   2.753
  105        1.006   1.394   0.378   2.777
  106        1.005   1.380   0.371   2.756
  107        1.004   1.382   0.372   2.758
  108        1.005   1.385   0.374   2.764
  109        1.007   1.399   0.380   2.785
  110        1.007   1.395   0.378   2.781
  111        1.004   1.380   0.371   2.755
  112        1.006   1.393   0.378   2.777
  113        1.004   1.379   0.370   2.753
  114        1.005   1.388   0.375   2.769
  115        1.005   1.385   0.374   2.763
  116        1.003   1.374   0.368   2.745
  117        1.006   1.392   0.377   2.775
  118        1.004   1.379   0.371   2.754
  119        1.004   1.381   0.372   2.757
  120        1.006   1.394   0.378   2.778
  121        1.004   1.375   0.369   2.747
  122        1.004   1.381   0.372   2.757
  123        1.005   1.387   0.374   2.767
  124        1.004   1.379   0.371   2.754
  125        1.004   1.383   0.373   2.760
  126        1.005   1.385   0.373   2.764
  127        1.004   1.381   0.371   2.756
  128        1.005   1.386   0.374   2.764
  129        1.004   1.377   0.369   2.750
  130        1.005   1.387   0.375   2.767
  131        1.006   1.392   0.377   2.775
  132        1.004   1.383   0.373   2.760
  133        1.006   1.390   0.376   2.772
  134        1.006   1.393   0.377   2.777
  135        1.005   1.386   0.374   2.765
  136        1.005   1.384   0.373   2.762
  137        1.006   1.391   0.376   2.774
  138        1.005   1.387   0.375   2.767
  139        1.005   1.382   0.372   2.759
  140        1.004   1.382   0.372   2.758
  141        1.005   1.383   0.372   2.760
  142        1.004   1.382   0.372   2.758
  143        1.004   1.384   0.373   2.761
  144        1.006   1.395   0.378   2.779
  145        1.004   1.381   0.371   2.756
  146        1.005   1.389   0.376   2.770
  147        1.004   1.382   0.372   2.758
  148        1.005   1.387   0.375   2.767
  149        1.006   1.393   0.377   2.776
  150        1.005   1.384   0.373   2.762
  151        1.239   2.452   0.000   3.691
  152        1.239   2.450   0.000   3.689
  153        1.239   2.452   0.000   3.691
  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   2.452   0.000   3.692
  158        1.239   2.453   0.000   3.692
  159        1.239   2.453   0.000   3.692
  160        1.239   2.449   0.000   3.688
  161        1.239   2.449   0.000   3.688
  162        1.239   2.449   0.000   3.688
  163        1.239   2.452   0.000   3.691
  164        1.239   2.453   0.000   3.692
  165        1.239   2.450   0.000   3.689
  166        1.239   2.448   0.000   3.687
  167        1.239   2.448   0.000   3.688
  168        1.239   2.448   0.000   3.688
  169        1.239   2.451   0.000   3.691
  170        1.239   2.446   0.000   3.685
  171        1.239   2.450   0.000   3.689
  172        1.239   2.459   0.000   3.698
  173        1.239   2.453   0.000   3.692
  174        1.239   2.450   0.000   3.690
  175        1.239   2.452   0.000   3.692
  176        1.239   2.449   0.000   3.689
  177        1.239   2.451   0.000   3.691
  178        1.239   2.447   0.000   3.686
  179        1.239   2.450   0.000   3.689
  180        1.239   2.451   0.000   3.690
  181        1.240   2.452   0.000   3.691
  182        1.240   2.454   0.000   3.694
  183        1.239   2.450   0.000   3.689
  184        1.239   2.451   0.000   3.691
  185        1.240   2.449   0.000   3.689
  186        1.239   2.453   0.000   3.693
  187        1.239   2.453   0.000   3.692
  188        1.240   2.443   0.000   3.683
  189        1.240   2.449   0.000   3.689
  190        1.239   2.450   0.000   3.689
  191        1.240   2.446   0.000   3.686
  192        1.239   2.456   0.000   3.695
  193        1.240   2.447   0.000   3.686
  194        1.240   2.449   0.000   3.689
  195        1.239   2.448   0.000   3.688
  196        1.240   2.445   0.000   3.685
  197        1.240   2.447   0.000   3.686
  198        1.239   2.451   0.000   3.691
  199        1.239   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.693
  201        1.240   2.449   0.000   3.688
  202        1.239   2.451   0.000   3.690
  203        1.240   2.449   0.000   3.688
  204        1.239   2.451   0.000   3.691
  205        1.239   2.453   0.000   3.692
  206        1.240   2.447   0.000   3.687
  207        1.239   2.451   0.000   3.691
  208        1.240   2.450   0.000   3.690
  209        1.240   2.447   0.000   3.686
  210        1.239   2.451   0.000   3.691
  211        1.240   2.450   0.000   3.689
  212        1.239   2.447   0.000   3.687
  213        1.239   2.451   0.000   3.690
  214        1.239   2.446   0.000   3.686
  215        1.239   2.453   0.000   3.693
  216        1.239   2.450   0.000   3.689
  217        1.239   2.446   0.000   3.686
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.693
  220        1.239   2.450   0.000   3.690
  221        1.239   2.450   0.000   3.689
  222        1.239   2.448   0.000   3.688
  223        1.239   2.456   0.000   3.695
  224        1.239   2.454   0.000   3.693
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.452   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.239   2.449   0.000   3.688
  230        1.239   2.450   0.000   3.689
  231        1.239   2.452   0.000   3.692
  232        1.239   2.453   0.000   3.693
  233        1.239   2.451   0.000   3.690
  234        1.239   2.452   0.000   3.691
  235        1.239   2.447   0.000   3.687
  236        1.239   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.448   0.000   3.687
  239        1.239   2.453   0.000   3.692
  240        1.239   2.450   0.000   3.689
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.689
  243        1.239   2.451   0.000   3.691
  244        1.239   2.451   0.000   3.690
  245        1.240   2.445   0.000   3.685
  246        1.239   2.448   0.000   3.687
  247        1.239   2.454   0.000   3.693
  248        1.240   2.449   0.000   3.689
  249        1.239   2.449   0.000   3.689
  250        1.239   2.453   0.000   3.692
  251        1.239   2.449   0.000   3.689
  252        1.239   2.451   0.000   3.690
  253        1.240   2.447   0.000   3.686
  254        1.239   2.448   0.000   3.688
  255        1.239   2.452   0.000   3.691
  256        1.240   2.448   0.000   3.688
  257        1.239   2.452   0.000   3.691
  258        1.240   2.448   0.000   3.687
  259        1.240   2.455   0.000   3.695
  260        1.239   2.453   0.000   3.692
  261        1.240   2.448   0.000   3.688
  262        1.240   2.453   0.000   3.693
  263        1.240   2.446   0.000   3.685
  264        1.240   2.447   0.000   3.686
  265        1.239   2.454   0.000   3.693
  266        1.240   2.445   0.000   3.685
  267        1.239   2.448   0.000   3.688
  268        1.240   2.448   0.000   3.688
  269        1.239   2.452   0.000   3.691
  270        1.239   2.450   0.000   3.690
  271        1.240   2.446   0.000   3.686
  272        1.239   2.449   0.000   3.688
  273        1.239   2.454   0.000   3.693
  274        1.240   2.448   0.000   3.688
  275        1.239   2.454   0.000   3.693
  276        1.239   2.452   0.000   3.692
  277        1.239   2.452   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.239   2.448   0.000   3.687
  280        1.239   2.452   0.000   3.692
  281        1.239   2.448   0.000   3.688
  282        1.240   2.446   0.000   3.685
  283        1.239   2.450   0.000   3.690
  284        1.239   2.449   0.000   3.688
  285        1.239   2.450   0.000   3.690
  286        1.240   2.447   0.000   3.687
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.692
  289        1.240   2.446   0.000   3.686
  290        1.239   2.451   0.000   3.691
  291        1.239   2.454   0.000   3.693
  292        1.239   2.448   0.000   3.688
  293        1.239   2.451   0.000   3.690
  294        1.239   2.453   0.000   3.693
  295        1.239   2.446   0.000   3.685
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.454   0.000   3.693
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.660 575.348  56.058 968.066



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000  -0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1402: real time      0.1412
    FORLOC:  cpu time      0.0578: real time      0.0580
    FORNL :  cpu time      1.8480: real time      1.8597
    FORCOR:  cpu time      1.1978: real time      1.2017
    FORHAR:  cpu time      0.0719: real time      0.0721
    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  =     -1822.72216813 eV

  energy  without entropy=    -1822.72216813  energy(sigma->0) =    -1822.72216813
 
 d Force = 0.4685965E+00[ 0.912E-01, 0.846E+00]  d Energy = 0.4702539E+00-0.166E-02
 d Force =-0.1078059E-01[-0.140E+01, 0.138E+01]  d Ewald  =-0.1218780E-01 0.141E-02


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


    POTLOK:  cpu time      1.1657: real time      1.1697


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.425348    0.151860
  FORCE total and by dimension    2.630285    0.421645
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.470254  1 .order   -0.468597   -0.846027   -0.091166
  (g-gl).g = 0.783E+00      g.g   = 0.772E+00  gl.gl    = 0.240E+01
 g(Force)  = 0.772E+00   g(Stress)= 0.000E+00 ortho     = 0.963E-02
 gamma     =   0.32592
 trial     =   1.09174
 opt step  =   1.22167  (harmonic =   1.22359) maximal distance =0.03062812
 next E    = -1822.727596   (d E  =  -0.47568)


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


    WAVPRE:  cpu time      0.0647: real time      0.0701
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135791.43 KBytes
  max/ min on nodes  :       7003.68       4287.29

    ORTHCH:  cpu time      0.7407: real time      0.7553
     LOOP+:  cpu time     46.5388: real time     46.8741


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


    POTLOK:  cpu time      0.1433: real time      0.1443
    SETDIJ:  cpu time      1.0046: real time      1.0075
     EDDAV:  cpu time      7.1270: real time      7.1742
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1396: real time      0.1405
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.4178: real time      8.4698

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.3416344E-02  (-0.2116835E+00)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.6837048 magnetization       0.0000295

  free energy =  -0.182272553961E+04  energy without entropy=  -0.182272553961E+04


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




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


    POTLOK:  cpu time      0.1683: real time      0.1693
    SETDIJ:  cpu time      1.0104: real time      1.0134
    EDDIAG:  cpu time      0.7537: real time      0.7584
  RMM-DIIS:  cpu time      3.5208: real time      3.5494
    ORTHCH:  cpu time      0.1588: real time      0.1597
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1400: real time      0.1408
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7553: real time      5.7943

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2506307E-02  (-0.3392849E-02)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.6843035 magnetization       0.0000251

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0130
  1.0130

  free energy =  -0.182272804592E+04  energy without entropy=  -0.182272804592E+04


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




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


    POTLOK:  cpu time      0.1449: real time      0.1459
    SETDIJ:  cpu time      1.0127: real time      1.0157
    EDDIAG:  cpu time      0.7477: real time      0.7524
  RMM-DIIS:  cpu time      3.6232: real time      3.6497
    ORTHCH:  cpu time      0.1605: real time      0.1614
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1407: real time      0.1415
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8329: real time      5.8699

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1265500E-03  (-0.4516787E-03)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.6846109 magnetization       0.0000166

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2506
  1.2506  1.2506

  free energy =  -0.182272817247E+04  energy without entropy=  -0.182272817247E+04


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1467
    SETDIJ:  cpu time      1.0078: real time      1.0110
    EDDIAG:  cpu time      0.7568: real time      0.7616
  RMM-DIIS:  cpu time      2.8848: real time      2.9091
    ORTHCH:  cpu time      0.1590: real time      0.1600
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.9546: real time      4.9889

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1399894E-03  (-0.7872959E-04)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.6846109 magnetization       0.0000166

  free energy =  -0.182272803248E+04  energy without entropy=  -0.182272803248E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.388   0.375   2.768
    2        1.004   1.382   0.372   2.759
    3        1.006   1.389   0.375   2.769
    4        1.004   1.379   0.371   2.754
    5        1.004   1.378   0.370   2.752
    6        1.006   1.390   0.376   2.771
    7        1.006   1.394   0.377   2.777
    8        1.006   1.393   0.377   2.775
    9        1.005   1.385   0.373   2.763
   10        1.005   1.384   0.373   2.762
   11        1.005   1.385   0.373   2.762
   12        1.005   1.387   0.374   2.767
   13        1.004   1.384   0.373   2.761
   14        1.004   1.383   0.372   2.759
   15        1.006   1.387   0.374   2.767
   16        1.005   1.384   0.373   2.762
   17        1.005   1.386   0.374   2.765
   18        1.005   1.383   0.373   2.761
   19        1.005   1.385   0.374   2.763
   20        1.003   1.373   0.368   2.744
   21        1.003   1.376   0.370   2.749
   22        1.005   1.385   0.374   2.764
   23        1.004   1.378   0.370   2.752
   24        1.006   1.393   0.377   2.777
   25        1.005   1.386   0.374   2.765
   26        1.006   1.394   0.377   2.777
   27        1.006   1.394   0.378   2.778
   28        1.004   1.381   0.371   2.756
   29        1.006   1.391   0.376   2.772
   30        1.005   1.387   0.374   2.767
   31        1.007   1.396   0.379   2.781
   32        1.006   1.391   0.377   2.774
   33        1.005   1.384   0.373   2.762
   34        1.007   1.400   0.381   2.788
   35        1.005   1.385   0.373   2.763
   36        1.005   1.384   0.373   2.762
   37        1.006   1.394   0.379   2.779
   38        1.005   1.383   0.373   2.761
   39        1.004   1.380   0.372   2.756
   40        1.004   1.378   0.371   2.753
   41        1.006   1.388   0.374   2.768
   42        1.004   1.380   0.371   2.755
   43        1.003   1.373   0.368   2.744
   44        1.006   1.389   0.375   2.770
   45        1.004   1.380   0.371   2.755
   46        1.005   1.384   0.373   2.762
   47        1.005   1.387   0.374   2.767
   48        1.004   1.378   0.370   2.752
   49        1.006   1.392   0.377   2.775
   50        1.006   1.390   0.376   2.772
   51        1.005   1.387   0.375   2.767
   52        1.004   1.383   0.373   2.760
   53        1.005   1.383   0.372   2.760
   54        1.004   1.376   0.369   2.749
   55        1.005   1.386   0.374   2.765
   56        1.006   1.388   0.375   2.768
   57        1.004   1.377   0.370   2.750
   58        1.004   1.378   0.371   2.753
   59        1.006   1.392   0.377   2.774
   60        1.006   1.393   0.378   2.777
   61        1.005   1.382   0.372   2.759
   62        1.005   1.385   0.373   2.763
   63        1.006   1.389   0.375   2.770
   64        1.004   1.379   0.371   2.753
   65        1.005   1.385   0.373   2.764
   66        1.005   1.386   0.374   2.765
   67        1.004   1.381   0.372   2.757
   68        1.005   1.386   0.374   2.765
   69        1.005   1.383   0.372   2.760
   70        1.006   1.391   0.376   2.773
   71        1.005   1.384   0.373   2.761
   72        1.004   1.381   0.371   2.757
   73        1.007   1.395   0.377   2.779
   74        1.007   1.396   0.379   2.781
   75        1.006   1.389   0.375   2.770
   76        1.005   1.387   0.374   2.767
   77        1.005   1.388   0.375   2.767
   78        1.004   1.379   0.371   2.754
   79        1.005   1.385   0.374   2.764
   80        1.003   1.374   0.369   2.745
   81        1.006   1.390   0.376   2.772
   82        1.005   1.390   0.376   2.772
   83        1.005   1.386   0.374   2.764
   84        1.006   1.391   0.376   2.772
   85        1.005   1.387   0.374   2.767
   86        1.006   1.390   0.376   2.771
   87        1.005   1.388   0.375   2.769
   88        1.004   1.381   0.372   2.756
   89        1.005   1.388   0.375   2.767
   90        1.004   1.381   0.371   2.756
   91        1.005   1.382   0.372   2.758
   92        1.005   1.382   0.372   2.759
   93        1.005   1.382   0.372   2.759
   94        1.006   1.392   0.377   2.775
   95        1.005   1.384   0.373   2.762
   96        1.004   1.379   0.371   2.754
   97        1.006   1.392   0.377   2.775
   98        1.006   1.388   0.375   2.769
   99        1.005   1.381   0.371   2.756
  100        1.005   1.389   0.376   2.769
  101        1.006   1.390   0.375   2.771
  102        1.007   1.397   0.379   2.783
  103        1.004   1.381   0.372   2.757
  104        1.004   1.379   0.371   2.754
  105        1.006   1.394   0.378   2.778
  106        1.004   1.379   0.371   2.754
  107        1.004   1.381   0.372   2.757
  108        1.005   1.388   0.375   2.768
  109        1.007   1.396   0.379   2.782
  110        1.007   1.394   0.377   2.778
  111        1.004   1.380   0.371   2.756
  112        1.006   1.391   0.377   2.773
  113        1.004   1.379   0.370   2.754
  114        1.005   1.387   0.374   2.767
  115        1.005   1.385   0.373   2.763
  116        1.004   1.376   0.369   2.749
  117        1.006   1.391   0.376   2.773
  118        1.004   1.378   0.370   2.752
  119        1.005   1.383   0.372   2.759
  120        1.006   1.392   0.377   2.775
  121        1.004   1.375   0.369   2.747
  122        1.004   1.382   0.372   2.759
  123        1.005   1.387   0.374   2.766
  124        1.004   1.379   0.371   2.755
  125        1.004   1.383   0.373   2.760
  126        1.005   1.386   0.374   2.765
  127        1.004   1.381   0.372   2.757
  128        1.006   1.387   0.374   2.767
  129        1.003   1.374   0.368   2.746
  130        1.005   1.386   0.374   2.765
  131        1.006   1.394   0.378   2.778
  132        1.004   1.383   0.373   2.760
  133        1.006   1.389   0.375   2.770
  134        1.006   1.392   0.377   2.776
  135        1.005   1.386   0.374   2.765
  136        1.005   1.382   0.372   2.759
  137        1.006   1.391   0.376   2.773
  138        1.005   1.389   0.376   2.771
  139        1.005   1.383   0.373   2.761
  140        1.004   1.382   0.372   2.758
  141        1.004   1.381   0.372   2.758
  142        1.005   1.384   0.373   2.761
  143        1.004   1.383   0.373   2.760
  144        1.006   1.394   0.378   2.778
  145        1.004   1.381   0.371   2.756
  146        1.005   1.390   0.376   2.771
  147        1.004   1.382   0.372   2.758
  148        1.005   1.388   0.375   2.768
  149        1.006   1.392   0.377   2.775
  150        1.005   1.387   0.375   2.767
  151        1.239   2.452   0.000   3.691
  152        1.239   2.450   0.000   3.689
  153        1.239   2.452   0.000   3.691
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.691
  156        1.239   2.451   0.000   3.690
  157        1.239   2.452   0.000   3.692
  158        1.239   2.453   0.000   3.693
  159        1.239   2.453   0.000   3.692
  160        1.239   2.449   0.000   3.688
  161        1.239   2.449   0.000   3.688
  162        1.239   2.449   0.000   3.688
  163        1.239   2.452   0.000   3.691
  164        1.239   2.453   0.000   3.692
  165        1.239   2.450   0.000   3.689
  166        1.239   2.448   0.000   3.688
  167        1.239   2.448   0.000   3.688
  168        1.239   2.448   0.000   3.688
  169        1.239   2.451   0.000   3.691
  170        1.239   2.446   0.000   3.685
  171        1.240   2.449   0.000   3.689
  172        1.239   2.458   0.000   3.697
  173        1.239   2.452   0.000   3.691
  174        1.239   2.450   0.000   3.690
  175        1.239   2.453   0.000   3.692
  176        1.239   2.450   0.000   3.689
  177        1.239   2.452   0.000   3.691
  178        1.239   2.447   0.000   3.686
  179        1.239   2.450   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.240   2.452   0.000   3.692
  182        1.240   2.454   0.000   3.694
  183        1.239   2.450   0.000   3.689
  184        1.239   2.451   0.000   3.690
  185        1.240   2.449   0.000   3.689
  186        1.239   2.453   0.000   3.693
  187        1.239   2.453   0.000   3.692
  188        1.240   2.443   0.000   3.683
  189        1.240   2.449   0.000   3.688
  190        1.239   2.450   0.000   3.689
  191        1.239   2.447   0.000   3.686
  192        1.239   2.456   0.000   3.695
  193        1.240   2.447   0.000   3.687
  194        1.240   2.450   0.000   3.689
  195        1.239   2.448   0.000   3.687
  196        1.240   2.445   0.000   3.685
  197        1.239   2.447   0.000   3.687
  198        1.239   2.451   0.000   3.691
  199        1.239   2.451   0.000   3.690
  200        1.239   2.453   0.000   3.693
  201        1.240   2.448   0.000   3.688
  202        1.239   2.451   0.000   3.690
  203        1.240   2.449   0.000   3.688
  204        1.239   2.451   0.000   3.691
  205        1.239   2.453   0.000   3.692
  206        1.239   2.447   0.000   3.687
  207        1.239   2.451   0.000   3.690
  208        1.240   2.451   0.000   3.690
  209        1.240   2.447   0.000   3.686
  210        1.239   2.451   0.000   3.690
  211        1.240   2.450   0.000   3.690
  212        1.239   2.447   0.000   3.686
  213        1.239   2.451   0.000   3.691
  214        1.239   2.446   0.000   3.685
  215        1.239   2.453   0.000   3.692
  216        1.239   2.449   0.000   3.689
  217        1.239   2.446   0.000   3.686
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.693
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.689
  222        1.239   2.448   0.000   3.688
  223        1.239   2.456   0.000   3.695
  224        1.239   2.454   0.000   3.694
  225        1.239   2.452   0.000   3.691
  226        1.239   2.451   0.000   3.690
  227        1.239   2.452   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.239   2.449   0.000   3.688
  230        1.239   2.450   0.000   3.689
  231        1.239   2.452   0.000   3.692
  232        1.239   2.453   0.000   3.692
  233        1.239   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.447   0.000   3.686
  236        1.239   2.447   0.000   3.686
  237        1.239   2.448   0.000   3.688
  238        1.239   2.448   0.000   3.688
  239        1.239   2.453   0.000   3.692
  240        1.239   2.450   0.000   3.689
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.689
  243        1.239   2.452   0.000   3.691
  244        1.239   2.451   0.000   3.690
  245        1.240   2.445   0.000   3.685
  246        1.239   2.448   0.000   3.688
  247        1.239   2.453   0.000   3.692
  248        1.240   2.450   0.000   3.689
  249        1.239   2.450   0.000   3.689
  250        1.239   2.453   0.000   3.692
  251        1.239   2.449   0.000   3.688
  252        1.239   2.451   0.000   3.690
  253        1.240   2.446   0.000   3.686
  254        1.239   2.448   0.000   3.687
  255        1.239   2.452   0.000   3.691
  256        1.240   2.449   0.000   3.688
  257        1.239   2.452   0.000   3.692
  258        1.240   2.448   0.000   3.687
  259        1.240   2.455   0.000   3.695
  260        1.239   2.453   0.000   3.692
  261        1.240   2.448   0.000   3.688
  262        1.239   2.453   0.000   3.692
  263        1.240   2.446   0.000   3.685
  264        1.240   2.446   0.000   3.686
  265        1.239   2.453   0.000   3.693
  266        1.240   2.446   0.000   3.685
  267        1.239   2.449   0.000   3.688
  268        1.240   2.449   0.000   3.688
  269        1.239   2.451   0.000   3.691
  270        1.239   2.450   0.000   3.690
  271        1.240   2.447   0.000   3.687
  272        1.239   2.449   0.000   3.688
  273        1.239   2.454   0.000   3.694
  274        1.240   2.448   0.000   3.688
  275        1.239   2.454   0.000   3.694
  276        1.239   2.453   0.000   3.692
  277        1.239   2.453   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.239   2.447   0.000   3.687
  280        1.239   2.452   0.000   3.692
  281        1.239   2.448   0.000   3.687
  282        1.240   2.446   0.000   3.685
  283        1.239   2.450   0.000   3.689
  284        1.239   2.448   0.000   3.688
  285        1.239   2.450   0.000   3.690
  286        1.240   2.447   0.000   3.687
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.240   2.446   0.000   3.686
  290        1.239   2.452   0.000   3.691
  291        1.239   2.454   0.000   3.693
  292        1.239   2.448   0.000   3.688
  293        1.239   2.451   0.000   3.690
  294        1.239   2.454   0.000   3.693
  295        1.239   2.445   0.000   3.685
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.454   0.000   3.693
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.661 575.357  56.061 968.078



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1375: real time      0.1382
    FORLOC:  cpu time      0.0577: real time      0.0579
    FORNL :  cpu time      1.8617: real time      1.8722
    FORCOR:  cpu time      1.1948: real time      1.1986
    FORHAR:  cpu time      0.0713: real time      0.0716
    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  =     -1822.72803248 eV

  energy  without entropy=    -1822.72803248  energy(sigma->0) =    -1822.72803248
 
 d Force = 0.5829813E-02[ 0.809E-03, 0.109E-01]  d Energy = 0.5864343E-02-0.345E-04
 d Force =-0.1864258E+00[-0.206E+00,-0.167E+00]  d Ewald  =-0.1864282E+00 0.243E-05


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


    POTLOK:  cpu time      1.1701: real time      1.1741


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.445111    0.166767
  FORCE total and by dimension    2.888491    0.436921
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.0852
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135762.66 KBytes
  max/ min on nodes  :       7006.00       4290.41

    ORTHCH:  cpu time      0.7299: real time      0.7446
     LOOP+:  cpu time     30.2880: real time     30.5194


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


    POTLOK:  cpu time      0.1430: real time      0.1441
    SETDIJ:  cpu time      1.0200: real time      1.0229
     EDDAV:  cpu time      6.0642: real time      6.1042
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1406: real time      0.1414
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.3715: real time      7.4164

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1656144E+00  (-0.7957059E+01)
 number of electron    1199.9999827 magnetization       0.0000000
 augmentation part      -31.6775977 magnetization       0.0000633

  free energy =  -0.182289378684E+04  energy without entropy=  -0.182289378684E+04


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




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


    POTLOK:  cpu time      0.1639: real time      0.1687
    SETDIJ:  cpu time      1.0152: real time      1.0181
    EDDIAG:  cpu time      0.7582: real time      0.7630
  RMM-DIIS:  cpu time      3.4926: real time      3.5221
    ORTHCH:  cpu time      0.1613: real time      0.1623
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1395: real time      0.1403
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7344: real time      5.7780

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9190160E-01  (-0.1262776E+00)
 number of electron    1199.9999827 magnetization       0.0000000
 augmentation part      -31.6721417 magnetization       0.0000756

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9954
  0.9954

  free energy =  -0.182298568844E+04  energy without entropy=  -0.182298568844E+04


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




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


    POTLOK:  cpu time      0.1432: real time      0.1442
    SETDIJ:  cpu time      1.0065: real time      1.0095
    EDDIAG:  cpu time      0.7470: real time      0.7519
  RMM-DIIS:  cpu time      3.6377: real time      3.6634
    ORTHCH:  cpu time      0.1756: real time      0.1768
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1406: real time      0.1413
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8539: real time      5.8904

 eigenvalue-minimisations  :  3542
 total energy-change (2. order) :-0.5628442E-02  (-0.1742918E-01)
 number of electron    1199.9999827 magnetization       0.0000000
 augmentation part      -31.6717205 magnetization       0.0000730

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2396
  1.2396  1.2396

  free energy =  -0.182299131688E+04  energy without entropy=  -0.182299131688E+04


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1439: real time      0.1449
    SETDIJ:  cpu time      1.0080: real time      1.0110
    EDDIAG:  cpu time      0.8388: real time      0.8445
  RMM-DIIS:  cpu time      3.5885: real time      3.6168
    ORTHCH:  cpu time      0.1596: real time      0.1606
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1414: real time      0.1422
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8838: real time      5.9235

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.5623022E-02  (-0.2763945E-02)
 number of electron    1199.9999827 magnetization       0.0000000
 augmentation part      -31.6790327 magnetization       0.0000471

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4370
  2.1507  0.9210  1.2392

  free energy =  -0.182298569386E+04  energy without entropy=  -0.182298569386E+04


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1673: real time      0.1695
    SETDIJ:  cpu time      1.0129: real time      1.0161
    EDDIAG:  cpu time      0.7491: real time      0.7543
  RMM-DIIS:  cpu time      3.5725: real time      3.6120
    ORTHCH:  cpu time      0.1596: real time      0.1606
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1402: real time      0.1410
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8051: real time      5.8571

 eigenvalue-minimisations  :  3491
 total energy-change (2. order) : 0.2424450E-04  (-0.8895280E-03)
 number of electron    1199.9999827 magnetization       0.0000000
 augmentation part      -31.6814526 magnetization       0.0000339

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4548
  2.2290  1.3551  1.3551  0.8800

  free energy =  -0.182298566961E+04  energy without entropy=  -0.182298566961E+04


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1445: real time      0.1455
    SETDIJ:  cpu time      1.0038: real time      1.0069
    EDDIAG:  cpu time      0.7436: real time      0.7490
  RMM-DIIS:  cpu time      3.4362: real time      3.4682
    ORTHCH:  cpu time      0.1587: real time      0.1597
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.4875: real time      5.5302

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.1291835E-03  (-0.1937409E-03)
 number of electron    1199.9999827 magnetization       0.0000000
 augmentation part      -31.6814526 magnetization       0.0000339

  free energy =  -0.182298579880E+04  energy without entropy=  -0.182298579880E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.388   0.375   2.769
    2        1.004   1.380   0.371   2.756
    3        1.004   1.381   0.371   2.756
    4        1.006   1.389   0.375   2.770
    5        1.005   1.386   0.374   2.766
    6        1.005   1.389   0.375   2.770
    7        1.005   1.387   0.374   2.766
    8        1.006   1.394   0.378   2.778
    9        1.004   1.379   0.370   2.754
   10        1.004   1.377   0.370   2.750
   11        1.005   1.388   0.374   2.768
   12        1.004   1.381   0.371   2.757
   13        1.006   1.390   0.376   2.772
   14        1.005   1.385   0.374   2.764
   15        1.005   1.384   0.373   2.762
   16        1.005   1.386   0.374   2.765
   17        1.006   1.389   0.376   2.771
   18        1.006   1.391   0.377   2.774
   19        1.005   1.383   0.372   2.760
   20        1.003   1.375   0.369   2.747
   21        1.005   1.387   0.375   2.766
   22        1.003   1.371   0.367   2.741
   23        1.003   1.375   0.369   2.747
   24        1.006   1.390   0.376   2.772
   25        1.005   1.386   0.374   2.764
   26        1.005   1.386   0.374   2.765
   27        1.005   1.389   0.375   2.769
   28        1.005   1.383   0.372   2.761
   29        1.006   1.392   0.377   2.775
   30        1.005   1.387   0.375   2.767
   31        1.006   1.390   0.376   2.772
   32        1.005   1.389   0.375   2.769
   33        1.005   1.388   0.375   2.768
   34        1.007   1.395   0.378   2.780
   35        1.004   1.379   0.371   2.754
   36        1.004   1.382   0.372   2.759
   37        1.004   1.381   0.371   2.756
   38        1.004   1.379   0.371   2.754
   39        1.005   1.385   0.374   2.763
   40        1.005   1.383   0.373   2.760
   41        1.005   1.385   0.373   2.763
   42        1.006   1.390   0.376   2.772
   43        1.004   1.382   0.372   2.759
   44        1.005   1.387   0.375   2.767
   45        1.005   1.384   0.373   2.763
   46        1.006   1.396   0.379   2.781
   47        1.007   1.402   0.381   2.790
   48        1.006   1.390   0.376   2.772
   49        1.006   1.390   0.376   2.772
   50        1.005   1.389   0.376   2.770
   51        1.006   1.390   0.376   2.771
   52        1.005   1.387   0.374   2.767
   53        1.004   1.380   0.371   2.756
   54        1.005   1.383   0.373   2.761
   55        1.005   1.384   0.373   2.762
   56        1.004   1.380   0.371   2.755
   57        1.005   1.385   0.374   2.763
   58        1.004   1.374   0.368   2.746
   59        1.005   1.383   0.373   2.760
   60        1.006   1.391   0.376   2.773
   61        1.005   1.381   0.372   2.758
   62        1.006   1.391   0.376   2.773
   63        1.005   1.387   0.375   2.767
   64        1.004   1.376   0.369   2.749
   65        1.005   1.383   0.372   2.760
   66        1.004   1.383   0.372   2.759
   67        1.005   1.388   0.375   2.768
   68        1.005   1.388   0.375   2.769
   69        1.005   1.386   0.374   2.765
   70        1.005   1.387   0.374   2.766
   71        1.004   1.378   0.370   2.753
   72        1.005   1.387   0.374   2.766
   73        1.007   1.395   0.378   2.779
   74        1.006   1.395   0.378   2.779
   75        1.005   1.385   0.374   2.764
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.004   1.378   0.370   2.752
   79        1.006   1.390   0.376   2.771
   80        1.004   1.378   0.370   2.751
   81        1.005   1.386   0.374   2.765
   82        1.006   1.391   0.376   2.773
   83        1.005   1.387   0.375   2.767
   84        1.007   1.397   0.379   2.782
   85        1.005   1.385   0.374   2.764
   86        1.005   1.385   0.373   2.763
   87        1.005   1.390   0.376   2.771
   88        1.005   1.386   0.374   2.765
   89        1.006   1.390   0.376   2.772
   90        1.004   1.382   0.372   2.759
   91        1.004   1.382   0.372   2.758
   92        1.005   1.384   0.373   2.763
   93        1.005   1.383   0.372   2.760
   94        1.006   1.393   0.377   2.777
   95        1.006   1.389   0.376   2.770
   96        1.005   1.383   0.373   2.760
   97        1.003   1.377   0.371   2.751
   98        1.005   1.386   0.374   2.765
   99        1.004   1.377   0.370   2.751
  100        1.005   1.388   0.375   2.769
  101        1.005   1.385   0.373   2.763
  102        1.006   1.393   0.377   2.777
  103        1.005   1.387   0.374   2.767
  104        1.005   1.385   0.373   2.763
  105        1.005   1.387   0.374   2.766
  106        1.005   1.384   0.373   2.762
  107        1.005   1.384   0.373   2.762
  108        1.006   1.390   0.376   2.772
  109        1.005   1.384   0.373   2.762
  110        1.005   1.388   0.375   2.768
  111        1.005   1.388   0.375   2.768
  112        1.004   1.377   0.370   2.751
  113        1.005   1.383   0.372   2.760
  114        1.005   1.382   0.372   2.758
  115        1.005   1.386   0.374   2.765
  116        1.005   1.388   0.375   2.768
  117        1.006   1.388   0.375   2.769
  118        1.004   1.380   0.371   2.755
  119        1.006   1.390   0.376   2.771
  120        1.004   1.378   0.371   2.753
  121        1.006   1.388   0.375   2.768
  122        1.005   1.382   0.372   2.759
  123        1.005   1.387   0.374   2.767
  124        1.005   1.382   0.372   2.758
  125        1.004   1.383   0.373   2.760
  126        1.005   1.388   0.375   2.768
  127        1.006   1.390   0.376   2.771
  128        1.007   1.396   0.379   2.781
  129        1.004   1.377   0.369   2.750
  130        1.004   1.381   0.372   2.757
  131        1.006   1.393   0.377   2.776
  132        1.004   1.382   0.372   2.758
  133        1.005   1.386   0.374   2.766
  134        1.005   1.384   0.373   2.761
  135        1.005   1.387   0.374   2.766
  136        1.005   1.385   0.373   2.764
  137        1.005   1.384   0.373   2.762
  138        1.006   1.397   0.379   2.782
  139        1.005   1.389   0.375   2.769
  140        1.005   1.384   0.373   2.762
  141        1.004   1.380   0.371   2.755
  142        1.006   1.389   0.375   2.770
  143        1.004   1.380   0.371   2.755
  144        1.005   1.386   0.374   2.765
  145        1.004   1.379   0.370   2.753
  146        1.005   1.384   0.373   2.763
  147        1.005   1.384   0.373   2.761
  148        1.006   1.392   0.377   2.775
  149        1.006   1.389   0.375   2.769
  150        1.007   1.399   0.380   2.786
  151        1.239   2.451   0.000   3.690
  152        1.239   2.449   0.000   3.688
  153        1.239   2.451   0.000   3.690
  154        1.239   2.453   0.000   3.692
  155        1.239   2.449   0.000   3.689
  156        1.239   2.450   0.000   3.689
  157        1.239   2.450   0.000   3.689
  158        1.239   2.452   0.000   3.691
  159        1.239   2.456   0.000   3.695
  160        1.239   2.451   0.000   3.690
  161        1.239   2.452   0.000   3.692
  162        1.239   2.453   0.000   3.692
  163        1.239   2.452   0.000   3.691
  164        1.239   2.450   0.000   3.689
  165        1.239   2.450   0.000   3.690
  166        1.239   2.452   0.000   3.691
  167        1.239   2.452   0.000   3.691
  168        1.239   2.447   0.000   3.687
  169        1.239   2.452   0.000   3.691
  170        1.239   2.452   0.000   3.691
  171        1.239   2.447   0.000   3.687
  172        1.239   2.451   0.000   3.690
  173        1.239   2.448   0.000   3.687
  174        1.239   2.450   0.000   3.689
  175        1.239   2.453   0.000   3.693
  176        1.239   2.451   0.000   3.691
  177        1.239   2.454   0.000   3.693
  178        1.239   2.450   0.000   3.689
  179        1.239   2.451   0.000   3.691
  180        1.239   2.450   0.000   3.690
  181        1.239   2.449   0.000   3.689
  182        1.239   2.450   0.000   3.689
  183        1.239   2.451   0.000   3.690
  184        1.239   2.449   0.000   3.689
  185        1.239   2.451   0.000   3.691
  186        1.239   2.450   0.000   3.689
  187        1.239   2.450   0.000   3.690
  188        1.240   2.452   0.000   3.691
  189        1.240   2.446   0.000   3.685
  190        1.239   2.451   0.000   3.690
  191        1.239   2.452   0.000   3.691
  192        1.239   2.448   0.000   3.687
  193        1.239   2.447   0.000   3.687
  194        1.239   2.449   0.000   3.688
  195        1.239   2.450   0.000   3.689
  196        1.239   2.447   0.000   3.686
  197        1.239   2.452   0.000   3.691
  198        1.239   2.452   0.000   3.691
  199        1.239   2.450   0.000   3.689
  200        1.239   2.450   0.000   3.690
  201        1.239   2.448   0.000   3.687
  202        1.239   2.450   0.000   3.689
  203        1.239   2.451   0.000   3.691
  204        1.239   2.449   0.000   3.689
  205        1.239   2.450   0.000   3.689
  206        1.239   2.451   0.000   3.691
  207        1.239   2.448   0.000   3.687
  208        1.239   2.448   0.000   3.688
  209        1.240   2.447   0.000   3.687
  210        1.239   2.450   0.000   3.689
  211        1.239   2.449   0.000   3.689
  212        1.239   2.449   0.000   3.689
  213        1.239   2.452   0.000   3.691
  214        1.239   2.450   0.000   3.689
  215        1.239   2.451   0.000   3.690
  216        1.239   2.448   0.000   3.687
  217        1.239   2.449   0.000   3.688
  218        1.239   2.453   0.000   3.692
  219        1.239   2.450   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   2.450   0.000   3.690
  224        1.239   2.452   0.000   3.691
  225        1.239   2.457   0.000   3.696
  226        1.239   2.453   0.000   3.692
  227        1.239   2.451   0.000   3.690
  228        1.239   2.449   0.000   3.688
  229        1.239   2.451   0.000   3.690
  230        1.239   2.449   0.000   3.688
  231        1.239   2.452   0.000   3.692
  232        1.239   2.447   0.000   3.686
  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   2.452   0.000   3.691
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.453   0.000   3.692
  240        1.239   2.451   0.000   3.691
  241        1.239   2.450   0.000   3.689
  242        1.239   2.452   0.000   3.691
  243        1.239   2.451   0.000   3.691
  244        1.239   2.452   0.000   3.691
  245        1.239   2.449   0.000   3.689
  246        1.239   2.451   0.000   3.690
  247        1.240   2.448   0.000   3.688
  248        1.239   2.448   0.000   3.687
  249        1.239   2.449   0.000   3.688
  250        1.239   2.448   0.000   3.688
  251        1.239   2.449   0.000   3.688
  252        1.239   2.452   0.000   3.691
  253        1.239   2.448   0.000   3.687
  254        1.239   2.451   0.000   3.690
  255        1.239   2.452   0.000   3.691
  256        1.239   2.449   0.000   3.689
  257        1.239   2.454   0.000   3.694
  258        1.239   2.451   0.000   3.691
  259        1.239   2.449   0.000   3.689
  260        1.239   2.449   0.000   3.689
  261        1.239   2.449   0.000   3.688
  262        1.240   2.450   0.000   3.690
  263        1.240   2.446   0.000   3.686
  264        1.239   2.448   0.000   3.688
  265        1.239   2.451   0.000   3.691
  266        1.239   2.448   0.000   3.687
  267        1.239   2.452   0.000   3.692
  268        1.240   2.449   0.000   3.689
  269        1.239   2.449   0.000   3.688
  270        1.239   2.450   0.000   3.689
  271        1.240   2.448   0.000   3.688
  272        1.239   2.453   0.000   3.692
  273        1.239   2.452   0.000   3.691
  274        1.240   2.449   0.000   3.689
  275        1.239   2.455   0.000   3.694
  276        1.239   2.453   0.000   3.692
  277        1.239   2.452   0.000   3.691
  278        1.239   2.451   0.000   3.690
  279        1.239   2.448   0.000   3.688
  280        1.239   2.451   0.000   3.691
  281        1.239   2.448   0.000   3.687
  282        1.239   2.447   0.000   3.687
  283        1.239   2.447   0.000   3.687
  284        1.239   2.449   0.000   3.688
  285        1.239   2.451   0.000   3.691
  286        1.239   2.449   0.000   3.689
  287        1.239   2.451   0.000   3.690
  288        1.239   2.449   0.000   3.689
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.452   0.000   3.691
  293        1.239   2.450   0.000   3.690
  294        1.239   2.453   0.000   3.692
  295        1.239   2.450   0.000   3.689
  296        1.239   2.452   0.000   3.691
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.655 575.411  56.071 968.137



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74       -0.000   0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1327: real time      0.1334
    FORLOC:  cpu time      0.0578: real time      0.0580
    FORNL :  cpu time      2.4659: real time      2.4795
    FORCOR:  cpu time      1.1857: real time      1.1903
    FORHAR:  cpu time      0.0719: real time      0.0722
    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  =     -1822.98579880 eV

  energy  without entropy=    -1822.98579880  energy(sigma->0) =    -1822.98579880
 
 d Force = 0.2570535E+00[ 0.606E-01, 0.453E+00]  d Energy = 0.2577663E+00-0.713E-03
 d Force =-0.6574164E+00[-0.114E+01,-0.180E+00]  d Ewald  =-0.6576889E+00 0.272E-03


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


    POTLOK:  cpu time      1.1635: real time      1.1706


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.276217    0.106181
  FORCE total and by dimension    1.839116    0.259532
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.257766  1 .order   -0.257053   -0.453474   -0.060633
  (g-gl).g = 0.397E+00      g.g   = 0.403E+00  gl.gl    = 0.772E+00
 g(Force)  = 0.403E+00   g(Stress)= 0.000E+00 ortho     = 0.623E-02
 gamma     =   0.51453
 trial     =   1.11772
 opt step  =   1.29024  (harmonic =   1.29024) maximal distance =0.02287792
 next E    = -1822.989765   (d E  =  -0.26173)


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


    WAVPRE:  cpu time      0.0672: real time      0.0820
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135765.99 KBytes
  max/ min on nodes  :       7007.06       4291.57

    ORTHCH:  cpu time      0.7841: real time      0.7885
     LOOP+:  cpu time     42.1059: real time     42.4219


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


    POTLOK:  cpu time      0.1431: real time      0.1442
    SETDIJ:  cpu time      1.0067: real time      1.0099
     EDDAV:  cpu time      6.8679: real time      6.9174
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1740: real time      0.1749
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.1950: real time      8.2498

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.2535569E-02  (-0.1893901E+00)
 number of electron    1199.9999820 magnetization       0.0000000
 augmentation part      -31.6787253 magnetization       0.0000324

  free energy =  -0.182298820518E+04  energy without entropy=  -0.182298820518E+04


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




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


    POTLOK:  cpu time      0.1638: real time      0.1650
    SETDIJ:  cpu time      1.0094: real time      1.0186
    EDDIAG:  cpu time      0.7645: real time      0.7691
  RMM-DIIS:  cpu time      3.8428: real time      3.8673
    ORTHCH:  cpu time      0.1611: real time      0.1620
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1367: real time      0.1374
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.0815: real time      6.1227

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2295646E-02  (-0.3044893E-02)
 number of electron    1199.9999820 magnetization       0.0000000
 augmentation part      -31.6788800 magnetization       0.0000328

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9930
  0.9930

  free energy =  -0.182299050083E+04  energy without entropy=  -0.182299050083E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1453
    SETDIJ:  cpu time      1.0045: real time      1.0105
    EDDIAG:  cpu time      0.7469: real time      0.7517
  RMM-DIIS:  cpu time      3.7384: real time      3.7742
    ORTHCH:  cpu time      0.1603: real time      0.1612
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.9363: real time      5.9855

 eigenvalue-minimisations  :  3618
 total energy-change (2. order) :-0.2113267E-03  (-0.4508018E-03)
 number of electron    1199.9999820 magnetization       0.0000000
 augmentation part      -31.6790352 magnetization       0.0000221

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2229
  1.2229  1.2229

  free energy =  -0.182299071215E+04  energy without entropy=  -0.182299071215E+04


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




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


    POTLOK:  cpu time      0.1428: real time      0.1440
    SETDIJ:  cpu time      1.0038: real time      1.0101
    EDDIAG:  cpu time      0.8080: real time      0.8128
  RMM-DIIS:  cpu time      2.7439: real time      2.7626
    ORTHCH:  cpu time      0.1760: real time      0.1769
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8752: real time      4.9072

 eigenvalue-minimisations  :  2550
 total energy-change (2. order) : 0.1259609E-03  (-0.6189907E-04)
 number of electron    1199.9999820 magnetization       0.0000000
 augmentation part      -31.6790352 magnetization       0.0000221

  free energy =  -0.182299058619E+04  energy without entropy=  -0.182299058619E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.388   0.375   2.769
    2        1.004   1.380   0.371   2.755
    3        1.004   1.379   0.371   2.754
    4        1.006   1.391   0.376   2.773
    5        1.005   1.388   0.375   2.768
    6        1.005   1.389   0.375   2.769
    7        1.005   1.386   0.374   2.765
    8        1.006   1.395   0.378   2.779
    9        1.004   1.378   0.370   2.752
   10        1.003   1.376   0.369   2.748
   11        1.005   1.388   0.375   2.768
   12        1.004   1.380   0.371   2.755
   13        1.006   1.391   0.377   2.774
   14        1.005   1.386   0.374   2.765
   15        1.005   1.384   0.373   2.762
   16        1.005   1.386   0.374   2.766
   17        1.006   1.390   0.376   2.771
   18        1.006   1.393   0.377   2.776
   19        1.005   1.383   0.372   2.759
   20        1.003   1.375   0.369   2.747
   21        1.005   1.388   0.375   2.769
   22        1.003   1.369   0.366   2.737
   23        1.003   1.374   0.369   2.746
   24        1.006   1.390   0.376   2.771
   25        1.005   1.386   0.374   2.764
   26        1.005   1.385   0.373   2.763
   27        1.005   1.388   0.375   2.768
   28        1.005   1.384   0.373   2.761
   29        1.006   1.392   0.377   2.775
   30        1.005   1.387   0.375   2.767
   31        1.006   1.389   0.376   2.771
   32        1.005   1.388   0.375   2.769
   33        1.005   1.388   0.375   2.769
   34        1.006   1.394   0.378   2.778
   35        1.004   1.378   0.370   2.752
   36        1.004   1.382   0.372   2.759
   37        1.004   1.378   0.370   2.753
   38        1.004   1.378   0.370   2.753
   39        1.005   1.385   0.374   2.764
   40        1.005   1.384   0.373   2.762
   41        1.005   1.384   0.373   2.763
   42        1.006   1.392   0.377   2.775
   43        1.005   1.384   0.373   2.761
   44        1.005   1.387   0.374   2.766
   45        1.005   1.385   0.374   2.764
   46        1.007   1.398   0.380   2.784
   47        1.008   1.404   0.383   2.794
   48        1.006   1.392   0.377   2.775
   49        1.006   1.390   0.376   2.771
   50        1.005   1.389   0.376   2.770
   51        1.006   1.390   0.376   2.772
   52        1.005   1.388   0.375   2.768
   53        1.004   1.380   0.371   2.755
   54        1.005   1.384   0.373   2.762
   55        1.005   1.384   0.373   2.762
   56        1.004   1.378   0.370   2.753
   57        1.005   1.386   0.374   2.765
   58        1.003   1.373   0.368   2.745
   59        1.004   1.381   0.372   2.758
   60        1.006   1.391   0.376   2.773
   61        1.004   1.381   0.372   2.757
   62        1.006   1.392   0.377   2.774
   63        1.005   1.387   0.374   2.767
   64        1.004   1.376   0.369   2.749
   65        1.004   1.383   0.372   2.760
   66        1.004   1.382   0.372   2.758
   67        1.006   1.389   0.375   2.770
   68        1.005   1.389   0.375   2.769
   69        1.005   1.387   0.374   2.766
   70        1.005   1.386   0.374   2.765
   71        1.004   1.377   0.370   2.751
   72        1.005   1.388   0.375   2.768
   73        1.006   1.395   0.378   2.779
   74        1.006   1.395   0.378   2.779
   75        1.005   1.385   0.373   2.763
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.004   1.378   0.370   2.751
   79        1.006   1.391   0.376   2.772
   80        1.004   1.378   0.370   2.752
   81        1.005   1.385   0.374   2.764
   82        1.006   1.391   0.377   2.774
   83        1.005   1.387   0.375   2.767
   84        1.007   1.398   0.379   2.784
   85        1.005   1.385   0.374   2.764
   86        1.005   1.384   0.373   2.762
   87        1.006   1.390   0.376   2.772
   88        1.005   1.387   0.374   2.767
   89        1.006   1.390   0.376   2.772
   90        1.004   1.383   0.372   2.759
   91        1.004   1.382   0.372   2.758
   92        1.005   1.385   0.374   2.763
   93        1.005   1.383   0.372   2.760
   94        1.006   1.393   0.378   2.777
   95        1.006   1.390   0.376   2.772
   96        1.005   1.384   0.373   2.761
   97        1.003   1.375   0.369   2.748
   98        1.005   1.385   0.374   2.764
   99        1.004   1.377   0.370   2.750
  100        1.005   1.388   0.375   2.769
  101        1.005   1.384   0.373   2.762
  102        1.006   1.393   0.377   2.776
  103        1.005   1.388   0.375   2.768
  104        1.005   1.385   0.374   2.764
  105        1.005   1.385   0.373   2.764
  106        1.005   1.385   0.373   2.763
  107        1.005   1.385   0.374   2.763
  108        1.006   1.391   0.376   2.773
  109        1.005   1.382   0.372   2.759
  110        1.005   1.387   0.374   2.766
  111        1.005   1.389   0.375   2.770
  112        1.003   1.375   0.369   2.748
  113        1.005   1.383   0.372   2.760
  114        1.004   1.381   0.372   2.757
  115        1.005   1.387   0.375   2.766
  116        1.006   1.389   0.376   2.771
  117        1.006   1.388   0.374   2.768
  118        1.004   1.380   0.371   2.755
  119        1.006   1.391   0.376   2.773
  120        1.004   1.376   0.370   2.750
  121        1.006   1.390   0.376   2.771
  122        1.005   1.382   0.372   2.759
  123        1.005   1.387   0.374   2.767
  124        1.005   1.382   0.372   2.758
  125        1.004   1.383   0.373   2.759
  126        1.005   1.388   0.375   2.768
  127        1.006   1.391   0.376   2.773
  128        1.007   1.397   0.379   2.783
  129        1.004   1.377   0.370   2.750
  130        1.004   1.381   0.372   2.756
  131        1.006   1.393   0.377   2.776
  132        1.004   1.382   0.372   2.758
  133        1.005   1.386   0.374   2.765
  134        1.005   1.382   0.372   2.759
  135        1.005   1.387   0.374   2.766
  136        1.005   1.386   0.374   2.765
  137        1.005   1.383   0.373   2.761
  138        1.007   1.398   0.380   2.784
  139        1.006   1.389   0.376   2.771
  140        1.005   1.384   0.373   2.762
  141        1.004   1.380   0.371   2.755
  142        1.006   1.390   0.375   2.771
  143        1.004   1.380   0.371   2.754
  144        1.005   1.385   0.373   2.763
  145        1.004   1.379   0.370   2.753
  146        1.005   1.384   0.373   2.761
  147        1.005   1.384   0.373   2.762
  148        1.006   1.393   0.377   2.776
  149        1.005   1.388   0.375   2.768
  150        1.007   1.401   0.381   2.789
  151        1.239   2.451   0.000   3.690
  152        1.239   2.449   0.000   3.688
  153        1.239   2.451   0.000   3.690
  154        1.239   2.453   0.000   3.692
  155        1.239   2.449   0.000   3.688
  156        1.239   2.450   0.000   3.689
  157        1.239   2.450   0.000   3.689
  158        1.239   2.452   0.000   3.691
  159        1.239   2.456   0.000   3.695
  160        1.239   2.451   0.000   3.691
  161        1.239   2.453   0.000   3.692
  162        1.239   2.453   0.000   3.692
  163        1.239   2.452   0.000   3.691
  164        1.239   2.450   0.000   3.689
  165        1.239   2.450   0.000   3.690
  166        1.239   2.453   0.000   3.692
  167        1.239   2.452   0.000   3.691
  168        1.239   2.447   0.000   3.687
  169        1.239   2.452   0.000   3.691
  170        1.239   2.453   0.000   3.692
  171        1.239   2.447   0.000   3.687
  172        1.239   2.450   0.000   3.689
  173        1.239   2.447   0.000   3.687
  174        1.239   2.449   0.000   3.689
  175        1.239   2.453   0.000   3.693
  176        1.239   2.452   0.000   3.691
  177        1.239   2.454   0.000   3.693
  178        1.239   2.450   0.000   3.690
  179        1.239   2.451   0.000   3.691
  180        1.239   2.450   0.000   3.690
  181        1.239   2.449   0.000   3.688
  182        1.239   2.449   0.000   3.689
  183        1.239   2.451   0.000   3.690
  184        1.239   2.449   0.000   3.688
  185        1.239   2.451   0.000   3.691
  186        1.239   2.449   0.000   3.688
  187        1.239   2.450   0.000   3.690
  188        1.239   2.453   0.000   3.692
  189        1.240   2.445   0.000   3.685
  190        1.239   2.451   0.000   3.690
  191        1.239   2.452   0.000   3.692
  192        1.239   2.447   0.000   3.686
  193        1.239   2.448   0.000   3.687
  194        1.239   2.449   0.000   3.688
  195        1.239   2.450   0.000   3.689
  196        1.239   2.447   0.000   3.686
  197        1.239   2.452   0.000   3.692
  198        1.239   2.452   0.000   3.691
  199        1.239   2.450   0.000   3.689
  200        1.239   2.450   0.000   3.689
  201        1.239   2.448   0.000   3.687
  202        1.239   2.449   0.000   3.689
  203        1.239   2.452   0.000   3.691
  204        1.239   2.449   0.000   3.689
  205        1.239   2.449   0.000   3.689
  206        1.239   2.452   0.000   3.691
  207        1.239   2.448   0.000   3.687
  208        1.239   2.448   0.000   3.687
  209        1.240   2.447   0.000   3.687
  210        1.239   2.449   0.000   3.689
  211        1.239   2.449   0.000   3.689
  212        1.239   2.450   0.000   3.689
  213        1.239   2.452   0.000   3.691
  214        1.239   2.450   0.000   3.689
  215        1.239   2.451   0.000   3.690
  216        1.239   2.448   0.000   3.687
  217        1.239   2.449   0.000   3.689
  218        1.239   2.453   0.000   3.692
  219        1.239   2.450   0.000   3.689
  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   2.449   0.000   3.689
  224        1.239   2.452   0.000   3.691
  225        1.239   2.457   0.000   3.696
  226        1.239   2.453   0.000   3.692
  227        1.239   2.451   0.000   3.690
  228        1.239   2.449   0.000   3.688
  229        1.239   2.451   0.000   3.691
  230        1.239   2.449   0.000   3.688
  231        1.239   2.452   0.000   3.692
  232        1.239   2.446   0.000   3.686
  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   2.453   0.000   3.692
  237        1.239   2.449   0.000   3.688
  238        1.239   2.454   0.000   3.693
  239        1.239   2.453   0.000   3.692
  240        1.239   2.452   0.000   3.691
  241        1.239   2.450   0.000   3.689
  242        1.239   2.452   0.000   3.691
  243        1.239   2.451   0.000   3.691
  244        1.239   2.452   0.000   3.691
  245        1.239   2.450   0.000   3.689
  246        1.239   2.451   0.000   3.691
  247        1.240   2.448   0.000   3.687
  248        1.239   2.447   0.000   3.687
  249        1.239   2.449   0.000   3.688
  250        1.239   2.448   0.000   3.687
  251        1.239   2.448   0.000   3.688
  252        1.239   2.452   0.000   3.691
  253        1.239   2.448   0.000   3.687
  254        1.239   2.451   0.000   3.690
  255        1.239   2.452   0.000   3.691
  256        1.239   2.450   0.000   3.689
  257        1.239   2.455   0.000   3.694
  258        1.239   2.452   0.000   3.691
  259        1.239   2.448   0.000   3.688
  260        1.239   2.449   0.000   3.688
  261        1.239   2.449   0.000   3.688
  262        1.240   2.449   0.000   3.689
  263        1.240   2.446   0.000   3.686
  264        1.239   2.449   0.000   3.688
  265        1.239   2.451   0.000   3.690
  266        1.239   2.448   0.000   3.688
  267        1.239   2.453   0.000   3.692
  268        1.240   2.449   0.000   3.689
  269        1.239   2.449   0.000   3.688
  270        1.239   2.450   0.000   3.689
  271        1.240   2.449   0.000   3.688
  272        1.239   2.453   0.000   3.693
  273        1.239   2.452   0.000   3.691
  274        1.240   2.449   0.000   3.689
  275        1.239   2.455   0.000   3.694
  276        1.239   2.453   0.000   3.692
  277        1.239   2.451   0.000   3.691
  278        1.239   2.451   0.000   3.690
  279        1.239   2.448   0.000   3.688
  280        1.239   2.451   0.000   3.691
  281        1.239   2.448   0.000   3.688
  282        1.239   2.448   0.000   3.687
  283        1.240   2.447   0.000   3.686
  284        1.239   2.449   0.000   3.688
  285        1.239   2.451   0.000   3.691
  286        1.239   2.450   0.000   3.689
  287        1.239   2.451   0.000   3.690
  288        1.239   2.449   0.000   3.688
  289        1.239   2.451   0.000   3.691
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.452   0.000   3.691
  293        1.239   2.450   0.000   3.690
  294        1.239   2.452   0.000   3.692
  295        1.239   2.450   0.000   3.690
  296        1.239   2.452   0.000   3.691
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.655 575.418  56.074 968.147



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1314: real time      0.1320
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8526: real time      1.8637
    FORCOR:  cpu time      1.1868: real time      1.1906
    FORHAR:  cpu time      0.0724: real time      0.0728
    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  =     -1822.99058619 eV

  energy  without entropy=    -1822.99058619  energy(sigma->0) =    -1822.99058619
 
 d Force = 0.4845095E-02[ 0.332E-03, 0.936E-02]  d Energy = 0.4787398E-02 0.577E-04
 d Force =-0.1865585E+00[-0.198E+00,-0.175E+00]  d Ewald  =-0.1865604E+00 0.190E-05


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


    POTLOK:  cpu time      1.1633: real time      1.1674


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.318048    0.119575
  FORCE total and by dimension    2.071092    0.298542
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     11.4736: real time     11.8272
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135750.20 KBytes
  max/ min on nodes  :       7008.51       4286.23

    ORTHCH:  cpu time      0.7403: real time      0.7447
     LOOP+:  cpu time     41.8961: real time     42.4619


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


    POTLOK:  cpu time      0.1465: real time      0.1476
    SETDIJ:  cpu time      1.0128: real time      1.0159
     EDDAV:  cpu time      5.9758: real time      6.0267
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1399: real time      0.1407
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2786: real time      7.3345

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.8777151E-01  (-0.4936212E+01)
 number of electron    1199.9999784 magnetization       0.0000000
 augmentation part      -31.6757803 magnetization       0.0001077

  free energy =  -0.182307848366E+04  energy without entropy=  -0.182307848366E+04


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




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


    POTLOK:  cpu time      0.1565: real time      0.1775
    SETDIJ:  cpu time      1.0068: real time      1.0097
    EDDIAG:  cpu time      0.7553: real time      0.7601
  RMM-DIIS:  cpu time      3.5652: real time      3.5897
    ORTHCH:  cpu time      0.1651: real time      0.1660
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1389: real time      0.1396
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7912: real time      5.8460

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5873279E-01  (-0.7564843E-01)
 number of electron    1199.9999784 magnetization       0.0000000
 augmentation part      -31.6718867 magnetization       0.0001009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0004
  1.0004

  free energy =  -0.182313721646E+04  energy without entropy=  -0.182313721646E+04


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




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


    POTLOK:  cpu time      0.1437: real time      0.1448
    SETDIJ:  cpu time      1.0141: real time      1.0169
    EDDIAG:  cpu time      0.7446: real time      0.7494
  RMM-DIIS:  cpu time      3.7155: real time      3.7504
    ORTHCH:  cpu time      0.1606: real time      0.1616
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1393: real time      0.1400
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9213: real time      5.9664

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.5099422E-02  (-0.1047845E-01)
 number of electron    1199.9999784 magnetization       0.0000000
 augmentation part      -31.6716140 magnetization       0.0000834

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2125
  1.2125  1.2125

  free energy =  -0.182314231588E+04  energy without entropy=  -0.182314231588E+04


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




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


    POTLOK:  cpu time      0.1506: real time      0.1648
    SETDIJ:  cpu time      1.0131: real time      1.0161
    EDDIAG:  cpu time      0.7540: real time      0.7589
  RMM-DIIS:  cpu time      3.4777: real time      3.5016
    ORTHCH:  cpu time      0.1600: real time      0.1609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1394: real time      0.1401
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6983: real time      5.7459

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) : 0.2606691E-02  (-0.1496227E-02)
 number of electron    1199.9999784 magnetization       0.0000000
 augmentation part      -31.6760055 magnetization       0.0000577

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4556
  2.2123  0.9111  1.2434

  free energy =  -0.182313970919E+04  energy without entropy=  -0.182313970919E+04


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




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


    POTLOK:  cpu time      0.1437: real time      0.1447
    SETDIJ:  cpu time      1.0087: real time      1.0142
    EDDIAG:  cpu time      0.8182: real time      0.8236
  RMM-DIIS:  cpu time      3.5786: real time      3.6030
    ORTHCH:  cpu time      0.1608: real time      0.1617
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1403: real time      0.1411
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8540: real time      5.8918

 eigenvalue-minimisations  :  3453
 total energy-change (2. order) : 0.4808171E-06  (-0.4775564E-03)
 number of electron    1199.9999784 magnetization       0.0000000
 augmentation part      -31.6776643 magnetization       0.0000342

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4200
  2.1541  1.3306  1.3306  0.8648

  free energy =  -0.182313970871E+04  energy without entropy=  -0.182313970871E+04


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1796: real time      0.1807
    SETDIJ:  cpu time      1.0123: real time      1.0158
    EDDIAG:  cpu time      0.7469: real time      0.7517
  RMM-DIIS:  cpu time      2.9819: real time      3.0141
    ORTHCH:  cpu time      0.1792: real time      0.1802
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.1007: real time      5.1431

 eigenvalue-minimisations  :  2828
 total energy-change (2. order) :-0.7444650E-04  (-0.1059954E-03)
 number of electron    1199.9999784 magnetization       0.0000000
 augmentation part      -31.6776643 magnetization       0.0000342

  free energy =  -0.182313978315E+04  energy without entropy=  -0.182313978315E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.383   0.373   2.761
    3        1.004   1.380   0.371   2.755
    4        1.005   1.388   0.375   2.768
    5        1.005   1.387   0.374   2.766
    6        1.005   1.387   0.374   2.766
    7        1.004   1.381   0.372   2.757
    8        1.006   1.390   0.376   2.772
    9        1.005   1.385   0.373   2.763
   10        1.005   1.386   0.374   2.765
   11        1.006   1.392   0.377   2.775
   12        1.004   1.381   0.372   2.757
   13        1.006   1.390   0.376   2.771
   14        1.006   1.391   0.376   2.772
   15        1.005   1.387   0.374   2.767
   16        1.006   1.393   0.377   2.776
   17        1.005   1.386   0.374   2.765
   18        1.005   1.388   0.375   2.768
   19        1.005   1.387   0.374   2.766
   20        1.004   1.382   0.372   2.759
   21        1.006   1.391   0.377   2.774
   22        1.003   1.371   0.367   2.741
   23        1.004   1.380   0.371   2.755
   24        1.005   1.384   0.373   2.762
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.387   0.374   2.766
   28        1.006   1.391   0.376   2.773
   29        1.006   1.390   0.375   2.771
   30        1.005   1.387   0.375   2.767
   31        1.004   1.380   0.371   2.755
   32        1.005   1.387   0.375   2.767
   33        1.005   1.387   0.374   2.767
   34        1.005   1.382   0.372   2.759
   35        1.004   1.381   0.372   2.756
   36        1.004   1.383   0.373   2.760
   37        1.004   1.379   0.371   2.754
   38        1.004   1.376   0.369   2.749
   39        1.005   1.389   0.375   2.769
   40        1.005   1.386   0.374   2.765
   41        1.004   1.381   0.372   2.757
   42        1.006   1.392   0.377   2.775
   43        1.005   1.387   0.375   2.767
   44        1.005   1.387   0.374   2.767
   45        1.005   1.388   0.375   2.768
   46        1.006   1.390   0.376   2.772
   47        1.007   1.397   0.379   2.783
   48        1.006   1.393   0.377   2.776
   49        1.005   1.384   0.373   2.763
   50        1.004   1.383   0.373   2.760
   51        1.005   1.386   0.374   2.765
   52        1.006   1.390   0.376   2.771
   53        1.004   1.381   0.372   2.757
   54        1.005   1.386   0.374   2.765
   55        1.005   1.385   0.373   2.763
   56        1.004   1.379   0.371   2.754
   57        1.005   1.389   0.376   2.770
   58        1.005   1.383   0.373   2.760
   59        1.005   1.383   0.373   2.760
   60        1.005   1.384   0.373   2.761
   61        1.005   1.387   0.375   2.767
   62        1.006   1.393   0.377   2.776
   63        1.005   1.383   0.372   2.760
   64        1.005   1.387   0.374   2.767
   65        1.005   1.385   0.374   2.764
   66        1.004   1.382   0.372   2.759
   67        1.006   1.392   0.377   2.775
   68        1.005   1.387   0.374   2.767
   69        1.005   1.386   0.374   2.765
   70        1.005   1.385   0.373   2.763
   71        1.005   1.384   0.373   2.762
   72        1.006   1.389   0.375   2.769
   73        1.005   1.385   0.373   2.764
   74        1.005   1.388   0.375   2.768
   75        1.005   1.385   0.373   2.763
   76        1.005   1.389   0.375   2.769
   77        1.005   1.384   0.373   2.761
   78        1.004   1.382   0.372   2.759
   79        1.006   1.390   0.376   2.771
   80        1.005   1.385   0.373   2.763
   81        1.004   1.383   0.372   2.759
   82        1.005   1.383   0.373   2.760
   83        1.004   1.381   0.372   2.757
   84        1.006   1.391   0.376   2.772
   85        1.005   1.388   0.375   2.768
   86        1.005   1.389   0.375   2.770
   87        1.005   1.389   0.376   2.770
   88        1.006   1.392   0.376   2.774
   89        1.005   1.388   0.375   2.769
   90        1.005   1.386   0.374   2.766
   91        1.005   1.386   0.374   2.766
   92        1.005   1.388   0.375   2.769
   93        1.005   1.388   0.375   2.768
   94        1.005   1.388   0.375   2.767
   95        1.006   1.392   0.377   2.774
   96        1.005   1.385   0.373   2.763
   97        1.003   1.374   0.369   2.747
   98        1.005   1.384   0.373   2.761
   99        1.004   1.380   0.371   2.756
  100        1.004   1.382   0.372   2.758
  101        1.005   1.383   0.372   2.760
  102        1.005   1.386   0.374   2.764
  103        1.005   1.387   0.374   2.767
  104        1.006   1.390   0.376   2.771
  105        1.005   1.387   0.374   2.767
  106        1.005   1.386   0.374   2.765
  107        1.005   1.388   0.375   2.768
  108        1.005   1.387   0.374   2.766
  109        1.004   1.379   0.370   2.753
  110        1.005   1.382   0.372   2.759
  111        1.005   1.385   0.373   2.763
  112        1.003   1.376   0.370   2.749
  113        1.006   1.391   0.376   2.774
  114        1.004   1.381   0.371   2.757
  115        1.004   1.383   0.373   2.760
  116        1.006   1.394   0.378   2.777
  117        1.005   1.384   0.373   2.762
  118        1.005   1.385   0.374   2.763
  119        1.005   1.387   0.375   2.768
  120        1.004   1.378   0.370   2.752
  121        1.006   1.391   0.376   2.774
  122        1.006   1.389   0.376   2.771
  123        1.006   1.390   0.376   2.771
  124        1.005   1.385   0.373   2.763
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.388   0.375   2.768
  128        1.006   1.391   0.376   2.773
  129        1.005   1.386   0.374   2.765
  130        1.004   1.381   0.372   2.757
  131        1.005   1.387   0.374   2.766
  132        1.005   1.383   0.372   2.760
  133        1.004   1.381   0.371   2.756
  134        1.005   1.383   0.373   2.761
  135        1.006   1.389   0.376   2.771
  136        1.005   1.387   0.374   2.766
  137        1.004   1.382   0.372   2.758
  138        1.005   1.389   0.376   2.770
  139        1.006   1.390   0.376   2.772
  140        1.005   1.385   0.373   2.763
  141        1.005   1.384   0.373   2.762
  142        1.006   1.389   0.375   2.770
  143        1.005   1.384   0.373   2.762
  144        1.004   1.382   0.372   2.759
  145        1.005   1.385   0.373   2.763
  146        1.005   1.387   0.374   2.766
  147        1.005   1.385   0.374   2.763
  148        1.005   1.385   0.373   2.764
  149        1.005   1.388   0.375   2.768
  150        1.006   1.395   0.378   2.779
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.453   0.000   3.692
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.691
  157        1.239   2.449   0.000   3.689
  158        1.239   2.449   0.000   3.688
  159        1.239   2.452   0.000   3.692
  160        1.239   2.450   0.000   3.689
  161        1.239   2.451   0.000   3.690
  162        1.239   2.453   0.000   3.692
  163        1.239   2.452   0.000   3.691
  164        1.239   2.450   0.000   3.689
  165        1.239   2.452   0.000   3.691
  166        1.239   2.452   0.000   3.692
  167        1.239   2.452   0.000   3.692
  168        1.239   2.449   0.000   3.688
  169        1.239   2.451   0.000   3.691
  170        1.239   2.452   0.000   3.691
  171        1.239   2.449   0.000   3.688
  172        1.239   2.448   0.000   3.687
  173        1.239   2.447   0.000   3.687
  174        1.239   2.449   0.000   3.688
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.689
  177        1.239   2.451   0.000   3.690
  178        1.239   2.452   0.000   3.691
  179        1.239   2.452   0.000   3.691
  180        1.239   2.450   0.000   3.689
  181        1.239   2.449   0.000   3.688
  182        1.239   2.449   0.000   3.688
  183        1.239   2.452   0.000   3.691
  184        1.239   2.449   0.000   3.688
  185        1.239   2.450   0.000   3.690
  186        1.239   2.448   0.000   3.688
  187        1.239   2.449   0.000   3.688
  188        1.239   2.452   0.000   3.692
  189        1.240   2.447   0.000   3.686
  190        1.239   2.452   0.000   3.691
  191        1.239   2.452   0.000   3.692
  192        1.239   2.447   0.000   3.687
  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   3.689
  196        1.239   2.451   0.000   3.691
  197        1.239   2.453   0.000   3.693
  198        1.239   2.454   0.000   3.693
  199        1.239   2.450   0.000   3.689
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.449   0.000   3.689
  203        1.239   2.452   0.000   3.691
  204        1.239   2.447   0.000   3.686
  205        1.239   2.449   0.000   3.689
  206        1.239   2.451   0.000   3.691
  207        1.239   2.449   0.000   3.688
  208        1.239   2.449   0.000   3.688
  209        1.239   2.449   0.000   3.689
  210        1.239   2.449   0.000   3.688
  211        1.239   2.450   0.000   3.689
  212        1.239   2.450   0.000   3.689
  213        1.239   2.452   0.000   3.691
  214        1.239   2.451   0.000   3.691
  215        1.239   2.450   0.000   3.689
  216        1.239   2.449   0.000   3.689
  217        1.239   2.453   0.000   3.692
  218        1.239   2.453   0.000   3.692
  219        1.239   2.450   0.000   3.689
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.452   0.000   3.692
  223        1.239   2.448   0.000   3.688
  224        1.239   2.449   0.000   3.688
  225        1.239   2.454   0.000   3.693
  226        1.239   2.452   0.000   3.691
  227        1.239   2.450   0.000   3.690
  228        1.239   2.449   0.000   3.688
  229        1.239   2.452   0.000   3.691
  230        1.239   2.450   0.000   3.689
  231        1.239   2.451   0.000   3.691
  232        1.239   2.449   0.000   3.689
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.453   0.000   3.692
  237        1.239   2.451   0.000   3.690
  238        1.239   2.452   0.000   3.692
  239        1.239   2.452   0.000   3.691
  240        1.239   2.451   0.000   3.690
  241        1.239   2.449   0.000   3.688
  242        1.239   2.452   0.000   3.691
  243        1.239   2.451   0.000   3.690
  244        1.239   2.452   0.000   3.691
  245        1.239   2.450   0.000   3.690
  246        1.239   2.452   0.000   3.692
  247        1.240   2.446   0.000   3.686
  248        1.239   2.446   0.000   3.686
  249        1.239   2.449   0.000   3.688
  250        1.239   2.448   0.000   3.687
  251        1.239   2.449   0.000   3.689
  252        1.239   2.452   0.000   3.691
  253        1.239   2.451   0.000   3.690
  254        1.239   2.452   0.000   3.691
  255        1.239   2.451   0.000   3.690
  256        1.239   2.452   0.000   3.691
  257        1.239   2.452   0.000   3.692
  258        1.239   2.453   0.000   3.692
  259        1.240   2.448   0.000   3.688
  260        1.239   2.450   0.000   3.689
  261        1.239   2.451   0.000   3.690
  262        1.239   2.449   0.000   3.688
  263        1.239   2.448   0.000   3.688
  264        1.239   2.450   0.000   3.689
  265        1.239   2.449   0.000   3.689
  266        1.239   2.449   0.000   3.689
  267        1.239   2.452   0.000   3.691
  268        1.239   2.449   0.000   3.688
  269        1.239   2.449   0.000   3.688
  270        1.239   2.449   0.000   3.689
  271        1.239   2.449   0.000   3.689
  272        1.239   2.453   0.000   3.693
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.452   0.000   3.691
  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   2.450   0.000   3.689
  281        1.239   2.449   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.448   0.000   3.688
  284        1.239   2.449   0.000   3.688
  285        1.239   2.451   0.000   3.690
  286        1.239   2.453   0.000   3.692
  287        1.239   2.452   0.000   3.691
  288        1.239   2.450   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.449   0.000   3.689
  292        1.239   2.452   0.000   3.691
  293        1.239   2.451   0.000   3.691
  294        1.239   2.450   0.000   3.689
  295        1.239   2.452   0.000   3.692
  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   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.652 575.447  56.078 968.177



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1359: real time      0.1367
    FORLOC:  cpu time      0.0577: real time      0.0578
    FORNL :  cpu time      1.8441: real time      1.8553
    FORCOR:  cpu time      1.1935: real time      1.1973
    FORHAR:  cpu time      0.0711: real time      0.0713
    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  =     -1823.13978315 eV

  energy  without entropy=    -1823.13978315  energy(sigma->0) =    -1823.13978315
 
 d Force = 0.1488348E+00[ 0.581E-01, 0.240E+00]  d Energy = 0.1491970E+00-0.362E-03
 d Force =-0.3080153E+00[-0.492E+00,-0.124E+00]  d Ewald  =-0.3079657E+00-0.496E-04


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


    POTLOK:  cpu time      1.1651: real time      1.1693


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.161557    0.074815
  FORCE total and by dimension    1.295827    0.159055
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.149197  1 .order   -0.148835   -0.239580   -0.058090
  (g-gl).g = 0.208E+00      g.g   = 0.207E+00  gl.gl    = 0.403E+00
 g(Force)  = 0.207E+00   g(Stress)= 0.000E+00 ortho     = 0.192E-02
 gamma     =   0.51715
 trial     =   1.15223
 opt step  =   1.52102  (harmonic =   1.52102) maximal distance =0.01726973
 next E    = -1823.148717   (d E  =  -0.15813)


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


    WAVPRE:  cpu time      0.0613: real time      0.0685
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135748.66 KBytes
  max/ min on nodes  :       7008.15       4286.74

    ORTHCH:  cpu time      0.7281: real time      0.7325
     LOOP+:  cpu time     40.9443: real time     41.2635


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


    POTLOK:  cpu time      0.1433: real time      0.1445
    SETDIJ:  cpu time      1.0069: real time      1.0168
     EDDAV:  cpu time      6.6315: real time      6.6832
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1403: real time      0.1411
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.9255: real time      7.9889

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.3281213E-02  (-0.5060550E+00)
 number of electron    1199.9999780 magnetization       0.0000000
 augmentation part      -31.6753636 magnetization       0.0000449

  free energy =  -0.182314298992E+04  energy without entropy=  -0.182314298992E+04


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




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


    POTLOK:  cpu time      0.1467: real time      0.1685
    SETDIJ:  cpu time      1.0184: real time      1.0213
    EDDIAG:  cpu time      0.7532: real time      0.7580
  RMM-DIIS:  cpu time      3.4681: real time      3.4960
    ORTHCH:  cpu time      0.1645: real time      0.1656
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1404: real time      0.1411
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6948: real time      5.7541

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6114973E-02  (-0.7810596E-02)
 number of electron    1199.9999780 magnetization       0.0000000
 augmentation part      -31.6755199 magnetization       0.0000391

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9974
  0.9974

  free energy =  -0.182314910489E+04  energy without entropy=  -0.182314910489E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1443
    SETDIJ:  cpu time      1.0049: real time      1.0079
    EDDIAG:  cpu time      0.8050: real time      0.8100
  RMM-DIIS:  cpu time      3.7840: real time      3.8092
    ORTHCH:  cpu time      0.1598: real time      0.1609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1419: real time      0.1426
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.0424: real time      6.0784

 eigenvalue-minimisations  :  3569
 total energy-change (2. order) :-0.5810436E-03  (-0.1114495E-02)
 number of electron    1199.9999780 magnetization       0.0000000
 augmentation part      -31.6757693 magnetization       0.0000300

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2165
  1.2165  1.2165

  free energy =  -0.182314968594E+04  energy without entropy=  -0.182314968594E+04


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




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


    POTLOK:  cpu time      0.1462: real time      0.1472
    SETDIJ:  cpu time      1.0065: real time      1.0092
    EDDIAG:  cpu time      0.7439: real time      0.7487
  RMM-DIIS:  cpu time      3.4544: real time      3.4930
    ORTHCH:  cpu time      0.1617: real time      0.1625
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1395: real time      0.1402
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6558: real time      5.7046

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2709217E-03  (-0.1511496E-03)
 number of electron    1199.9999780 magnetization       0.0000000
 augmentation part      -31.6761634 magnetization       0.0000225

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4434
  2.2014  1.2244  0.9044

  free energy =  -0.182314941501E+04  energy without entropy=  -0.182314941501E+04


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




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


    POTLOK:  cpu time      0.1434: real time      0.1444
    SETDIJ:  cpu time      1.0232: real time      1.0259
    EDDIAG:  cpu time      0.7451: real time      0.7498
  RMM-DIIS:  cpu time      2.5724: real time      2.5896
    ORTHCH:  cpu time      0.1583: real time      0.1592
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6431: real time      4.6697

 eigenvalue-minimisations  :  2343
 total energy-change (2. order) :-0.1950692E-05  (-0.4601568E-04)
 number of electron    1199.9999780 magnetization       0.0000000
 augmentation part      -31.6761634 magnetization       0.0000225

  free energy =  -0.182314941696E+04  energy without entropy=  -0.182314941696E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.374   2.764
    2        1.005   1.385   0.373   2.762
    3        1.004   1.380   0.371   2.755
    4        1.005   1.387   0.374   2.767
    5        1.005   1.387   0.374   2.766
    6        1.005   1.386   0.374   2.765
    7        1.004   1.380   0.371   2.755
    8        1.005   1.389   0.375   2.770
    9        1.005   1.387   0.374   2.767
   10        1.005   1.389   0.376   2.770
   11        1.006   1.394   0.378   2.777
   12        1.004   1.382   0.372   2.758
   13        1.006   1.389   0.375   2.770
   14        1.006   1.392   0.377   2.775
   15        1.005   1.388   0.375   2.769
   16        1.006   1.395   0.378   2.780
   17        1.005   1.385   0.373   2.763
   18        1.005   1.387   0.374   2.766
   19        1.005   1.388   0.375   2.768
   20        1.005   1.385   0.374   2.763
   21        1.006   1.392   0.377   2.775
   22        1.003   1.372   0.368   2.743
   23        1.004   1.381   0.372   2.757
   24        1.004   1.382   0.372   2.759
   25        1.005   1.386   0.374   2.765
   26        1.005   1.387   0.374   2.766
   27        1.005   1.386   0.374   2.766
   28        1.006   1.393   0.377   2.776
   29        1.006   1.389   0.375   2.770
   30        1.005   1.387   0.375   2.767
   31        1.004   1.376   0.369   2.750
   32        1.005   1.387   0.374   2.766
   33        1.005   1.387   0.374   2.766
   34        1.004   1.378   0.370   2.753
   35        1.004   1.382   0.372   2.758
   36        1.004   1.383   0.373   2.760
   37        1.004   1.380   0.371   2.755
   38        1.003   1.375   0.369   2.748
   39        1.006   1.390   0.376   2.771
   40        1.005   1.387   0.374   2.766
   41        1.004   1.380   0.371   2.755
   42        1.006   1.392   0.377   2.775
   43        1.005   1.388   0.375   2.769
   44        1.005   1.387   0.374   2.767
   45        1.005   1.389   0.375   2.769
   46        1.005   1.388   0.375   2.767
   47        1.006   1.395   0.378   2.779
   48        1.006   1.393   0.377   2.777
   49        1.005   1.383   0.372   2.760
   50        1.004   1.381   0.372   2.756
   51        1.005   1.385   0.373   2.764
   52        1.006   1.391   0.376   2.772
   53        1.004   1.381   0.372   2.758
   54        1.005   1.386   0.374   2.765
   55        1.005   1.385   0.373   2.763
   56        1.004   1.380   0.371   2.755
   57        1.006   1.390   0.376   2.772
   58        1.005   1.386   0.374   2.765
   59        1.005   1.384   0.373   2.761
   60        1.005   1.382   0.372   2.758
   61        1.005   1.389   0.375   2.770
   62        1.006   1.393   0.377   2.777
   63        1.004   1.382   0.372   2.758
   64        1.006   1.391   0.376   2.773
   65        1.005   1.386   0.374   2.765
   66        1.004   1.382   0.372   2.759
   67        1.006   1.393   0.377   2.777
   68        1.005   1.387   0.374   2.766
   69        1.005   1.386   0.374   2.765
   70        1.005   1.384   0.373   2.762
   71        1.005   1.387   0.374   2.766
   72        1.006   1.389   0.375   2.770
   73        1.005   1.382   0.372   2.759
   74        1.005   1.386   0.374   2.764
   75        1.005   1.385   0.373   2.763
   76        1.005   1.389   0.376   2.771
   77        1.005   1.383   0.373   2.760
   78        1.005   1.384   0.373   2.762
   79        1.005   1.389   0.375   2.770
   80        1.005   1.387   0.374   2.766
   81        1.004   1.382   0.372   2.758
   82        1.004   1.381   0.371   2.756
   83        1.004   1.379   0.371   2.754
   84        1.005   1.388   0.375   2.768
   85        1.005   1.389   0.375   2.769
   86        1.006   1.391   0.376   2.772
   87        1.005   1.389   0.375   2.770
   88        1.006   1.393   0.377   2.777
   89        1.005   1.388   0.375   2.767
   90        1.005   1.388   0.375   2.767
   91        1.005   1.388   0.375   2.768
   92        1.005   1.389   0.376   2.770
   93        1.006   1.390   0.375   2.771
   94        1.005   1.386   0.374   2.764
   95        1.006   1.392   0.377   2.775
   96        1.005   1.386   0.374   2.764
   97        1.003   1.374   0.369   2.746
   98        1.005   1.383   0.373   2.760
   99        1.004   1.381   0.372   2.757
  100        1.004   1.380   0.371   2.755
  101        1.004   1.382   0.372   2.759
  102        1.005   1.383   0.373   2.761
  103        1.005   1.387   0.374   2.766
  104        1.006   1.391   0.376   2.773
  105        1.005   1.388   0.375   2.768
  106        1.005   1.386   0.374   2.765
  107        1.006   1.389   0.375   2.770
  108        1.005   1.386   0.374   2.764
  109        1.004   1.377   0.370   2.751
  110        1.004   1.381   0.372   2.757
  111        1.005   1.384   0.373   2.761
  112        1.003   1.376   0.370   2.749
  113        1.006   1.394   0.378   2.778
  114        1.005   1.381   0.371   2.757
  115        1.004   1.382   0.372   2.759
  116        1.006   1.395   0.378   2.779
  117        1.005   1.383   0.372   2.760
  118        1.005   1.386   0.374   2.766
  119        1.005   1.386   0.374   2.766
  120        1.004   1.378   0.370   2.752
  121        1.006   1.392   0.377   2.775
  122        1.006   1.392   0.377   2.774
  123        1.006   1.391   0.376   2.773
  124        1.005   1.385   0.374   2.764
  125        1.005   1.387   0.375   2.767
  126        1.005   1.386   0.374   2.764
  127        1.005   1.387   0.374   2.767
  128        1.006   1.389   0.375   2.770
  129        1.006   1.389   0.375   2.770
  130        1.004   1.381   0.372   2.757
  131        1.005   1.385   0.373   2.763
  132        1.005   1.383   0.373   2.761
  133        1.004   1.379   0.371   2.753
  134        1.005   1.384   0.373   2.761
  135        1.006   1.390   0.376   2.772
  136        1.005   1.387   0.374   2.767
  137        1.004   1.381   0.372   2.757
  138        1.005   1.386   0.374   2.766
  139        1.006   1.391   0.376   2.773
  140        1.005   1.385   0.373   2.763
  141        1.005   1.385   0.374   2.764
  142        1.006   1.389   0.375   2.770
  143        1.005   1.386   0.374   2.764
  144        1.004   1.382   0.372   2.758
  145        1.005   1.387   0.374   2.767
  146        1.005   1.388   0.375   2.768
  147        1.005   1.386   0.374   2.764
  148        1.005   1.383   0.372   2.760
  149        1.005   1.388   0.375   2.768
  150        1.006   1.392   0.377   2.775
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.453   0.000   3.692
  155        1.239   2.452   0.000   3.691
  156        1.239   2.452   0.000   3.691
  157        1.239   2.449   0.000   3.689
  158        1.239   2.448   0.000   3.687
  159        1.239   2.451   0.000   3.691
  160        1.239   2.450   0.000   3.689
  161        1.239   2.450   0.000   3.689
  162        1.239   2.453   0.000   3.692
  163        1.239   2.452   0.000   3.691
  164        1.239   2.450   0.000   3.689
  165        1.239   2.453   0.000   3.692
  166        1.239   2.452   0.000   3.692
  167        1.239   2.452   0.000   3.692
  168        1.239   2.449   0.000   3.688
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.691
  171        1.239   2.450   0.000   3.689
  172        1.239   2.447   0.000   3.687
  173        1.239   2.447   0.000   3.687
  174        1.239   2.448   0.000   3.688
  175        1.239   2.450   0.000   3.689
  176        1.239   2.449   0.000   3.688
  177        1.239   2.450   0.000   3.689
  178        1.239   2.453   0.000   3.692
  179        1.239   2.452   0.000   3.691
  180        1.239   2.450   0.000   3.689
  181        1.239   2.448   0.000   3.688
  182        1.239   2.448   0.000   3.688
  183        1.239   2.452   0.000   3.691
  184        1.239   2.449   0.000   3.688
  185        1.239   2.450   0.000   3.689
  186        1.239   2.448   0.000   3.687
  187        1.239   2.448   0.000   3.688
  188        1.239   2.452   0.000   3.691
  189        1.240   2.447   0.000   3.687
  190        1.239   2.452   0.000   3.692
  191        1.239   2.452   0.000   3.692
  192        1.239   2.447   0.000   3.687
  193        1.239   2.452   0.000   3.691
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.689
  196        1.239   2.453   0.000   3.692
  197        1.239   2.454   0.000   3.693
  198        1.239   2.454   0.000   3.693
  199        1.239   2.449   0.000   3.689
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.691
  202        1.239   2.449   0.000   3.689
  203        1.239   2.452   0.000   3.691
  204        1.239   2.446   0.000   3.685
  205        1.239   2.450   0.000   3.689
  206        1.239   2.451   0.000   3.690
  207        1.239   2.449   0.000   3.688
  208        1.239   2.449   0.000   3.688
  209        1.239   2.450   0.000   3.689
  210        1.239   2.448   0.000   3.688
  211        1.239   2.450   0.000   3.689
  212        1.239   2.450   0.000   3.689
  213        1.239   2.452   0.000   3.691
  214        1.239   2.452   0.000   3.691
  215        1.239   2.449   0.000   3.689
  216        1.239   2.450   0.000   3.689
  217        1.239   2.453   0.000   3.693
  218        1.239   2.453   0.000   3.692
  219        1.239   2.449   0.000   3.689
  220        1.239   2.450   0.000   3.689
  221        1.239   2.451   0.000   3.690
  222        1.239   2.453   0.000   3.692
  223        1.239   2.448   0.000   3.687
  224        1.239   2.448   0.000   3.687
  225        1.239   2.453   0.000   3.693
  226        1.239   2.451   0.000   3.690
  227        1.239   2.450   0.000   3.689
  228        1.239   2.448   0.000   3.688
  229        1.239   2.452   0.000   3.691
  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   3.689
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.453   0.000   3.692
  237        1.239   2.452   0.000   3.691
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.691
  240        1.239   2.450   0.000   3.690
  241        1.239   2.449   0.000   3.688
  242        1.239   2.452   0.000   3.691
  243        1.239   2.450   0.000   3.690
  244        1.239   2.451   0.000   3.691
  245        1.239   2.451   0.000   3.690
  246        1.239   2.453   0.000   3.692
  247        1.239   2.446   0.000   3.685
  248        1.239   2.446   0.000   3.685
  249        1.239   2.448   0.000   3.688
  250        1.239   2.448   0.000   3.687
  251        1.239   2.449   0.000   3.689
  252        1.239   2.452   0.000   3.691
  253        1.239   2.451   0.000   3.691
  254        1.239   2.452   0.000   3.691
  255        1.239   2.451   0.000   3.690
  256        1.239   2.452   0.000   3.692
  257        1.239   2.452   0.000   3.691
  258        1.239   2.453   0.000   3.692
  259        1.240   2.448   0.000   3.688
  260        1.239   2.450   0.000   3.689
  261        1.239   2.451   0.000   3.690
  262        1.239   2.448   0.000   3.688
  263        1.239   2.449   0.000   3.688
  264        1.239   2.450   0.000   3.690
  265        1.239   2.449   0.000   3.688
  266        1.239   2.450   0.000   3.689
  267        1.239   2.452   0.000   3.691
  268        1.239   2.449   0.000   3.688
  269        1.239   2.449   0.000   3.688
  270        1.239   2.449   0.000   3.689
  271        1.239   2.450   0.000   3.689
  272        1.239   2.453   0.000   3.693
  273        1.239   2.450   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   3.689
  277        1.239   2.450   0.000   3.689
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.691
  280        1.239   2.450   0.000   3.689
  281        1.239   2.449   0.000   3.688
  282        1.239   2.451   0.000   3.690
  283        1.239   2.449   0.000   3.688
  284        1.239   2.449   0.000   3.688
  285        1.239   2.451   0.000   3.690
  286        1.239   2.453   0.000   3.693
  287        1.239   2.452   0.000   3.691
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.449   0.000   3.688
  292        1.239   2.452   0.000   3.691
  293        1.239   2.452   0.000   3.691
  294        1.239   2.449   0.000   3.689
  295        1.239   2.453   0.000   3.692
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.691
  299        1.239   2.452   0.000   3.692
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.652 575.454  56.081 968.188



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   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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  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   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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  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1316: real time      0.1324
    FORLOC:  cpu time      0.0580: real time      0.0582
    FORNL :  cpu time      1.8478: real time      1.8582
    FORCOR:  cpu time      1.1851: real time      1.1889
    FORHAR:  cpu time      0.0720: real time      0.0722
    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  =     -1823.14941696 eV

  energy  without entropy=    -1823.14941696  energy(sigma->0) =    -1823.14941696
 
 d Force = 0.9406281E-02[ 0.220E-03, 0.186E-01]  d Energy = 0.9633811E-02-0.228E-03
 d Force =-0.1762838E+00[-0.195E+00,-0.157E+00]  d Ewald  =-0.1762842E+00 0.386E-06


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


    POTLOK:  cpu time      1.1656: real time      1.1697


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.209637    0.090823
  FORCE total and by dimension    1.573105    0.178594
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0612: real time      0.0665
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135746.12 KBytes
  max/ min on nodes  :       7007.33       4284.87

    ORTHCH:  cpu time      0.7290: real time      0.7333
     LOOP+:  cpu time     35.2554: real time     35.5415


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


    POTLOK:  cpu time      0.1443: real time      0.1454
    SETDIJ:  cpu time      1.0076: real time      1.0111
     EDDAV:  cpu time      5.9706: real time      6.0104
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1391: real time      0.1398
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2647: real time      7.3099

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4132375E-01  (-0.3457291E+01)
 number of electron    1199.9999769 magnetization       0.0000000
 augmentation part      -31.6740204 magnetization       0.0000299

  free energy =  -0.182319073877E+04  energy without entropy=  -0.182319073877E+04


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




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


    POTLOK:  cpu time      0.1466: real time      0.1738
    SETDIJ:  cpu time      1.0126: real time      1.0155
    EDDIAG:  cpu time      0.7848: real time      0.7898
  RMM-DIIS:  cpu time      3.5521: real time      3.5762
    ORTHCH:  cpu time      0.1670: real time      0.1679
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1406: real time      0.1413
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8070: real time      5.8678

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4222560E-01  (-0.5401492E-01)
 number of electron    1199.9999769 magnetization       0.0000000
 augmentation part      -31.6711817 magnetization       0.0000185

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9942
  0.9942

  free energy =  -0.182323296436E+04  energy without entropy=  -0.182323296436E+04


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




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


    POTLOK:  cpu time      0.1461: real time      0.1470
    SETDIJ:  cpu time      1.0078: real time      1.0105
    EDDIAG:  cpu time      0.7467: real time      0.7515
  RMM-DIIS:  cpu time      3.6784: real time      3.7146
    ORTHCH:  cpu time      0.1595: real time      0.1605
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1400: real time      0.1407
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8820: real time      5.9283

 eigenvalue-minimisations  :  3551
 total energy-change (2. order) :-0.3656515E-02  (-0.7588792E-02)
 number of electron    1199.9999769 magnetization       0.0000000
 augmentation part      -31.6710146 magnetization       0.0000254

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2249
  1.2249  1.2249

  free energy =  -0.182323662088E+04  energy without entropy=  -0.182323662088E+04


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




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


    POTLOK:  cpu time      0.1621: real time      0.1631
    SETDIJ:  cpu time      1.0055: real time      1.0082
    EDDIAG:  cpu time      0.7585: real time      0.7634
  RMM-DIIS:  cpu time      3.5146: real time      3.5394
    ORTHCH:  cpu time      0.1648: real time      0.1658
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1388: real time      0.1395
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7475: real time      5.7825

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2108966E-02  (-0.1055323E-02)
 number of electron    1199.9999769 magnetization       0.0000000
 augmentation part      -31.6741958 magnetization       0.0000171

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4393
  2.1705  0.9279  1.2194

  free energy =  -0.182323451191E+04  energy without entropy=  -0.182323451191E+04


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




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


    POTLOK:  cpu time      0.1441: real time      0.1451
    SETDIJ:  cpu time      1.0086: real time      1.0114
    EDDIAG:  cpu time      0.7568: real time      0.7616
  RMM-DIIS:  cpu time      3.5200: real time      3.5448
    ORTHCH:  cpu time      0.1658: real time      0.1668
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1979: real time      0.1988
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7971: real time      5.8326

 eigenvalue-minimisations  :  3449
 total energy-change (2. order) : 0.3058561E-04  (-0.3322544E-03)
 number of electron    1199.9999769 magnetization       0.0000000
 augmentation part      -31.6752868 magnetization       0.0000090

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4309
  2.2046  1.3205  1.3205  0.8781

  free energy =  -0.182323448133E+04  energy without entropy=  -0.182323448133E+04


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1569
    SETDIJ:  cpu time      1.0134: real time      1.0165
    EDDIAG:  cpu time      0.7438: real time      0.7487
  RMM-DIIS:  cpu time      2.8092: real time      2.8321
    ORTHCH:  cpu time      0.1603: real time      0.1612
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.8834: real time      4.9164

 eigenvalue-minimisations  :  2593
 total energy-change (2. order) :-0.5331385E-04  (-0.7458441E-04)
 number of electron    1199.9999769 magnetization       0.0000000
 augmentation part      -31.6752868 magnetization       0.0000090

  free energy =  -0.182323453464E+04  energy without entropy=  -0.182323453464E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.388   0.375   2.769
    2        1.005   1.388   0.375   2.767
    3        1.005   1.385   0.373   2.763
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.764
    6        1.005   1.384   0.373   2.762
    7        1.004   1.382   0.372   2.758
    8        1.005   1.385   0.373   2.763
    9        1.005   1.387   0.375   2.767
   10        1.006   1.391   0.376   2.772
   11        1.005   1.389   0.375   2.769
   12        1.005   1.385   0.373   2.763
   13        1.005   1.386   0.374   2.764
   14        1.006   1.390   0.376   2.772
   15        1.005   1.388   0.375   2.769
   16        1.006   1.390   0.376   2.772
   17        1.005   1.385   0.374   2.764
   18        1.005   1.383   0.373   2.761
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.766
   21        1.005   1.387   0.374   2.767
   22        1.005   1.383   0.373   2.760
   23        1.005   1.383   0.373   2.760
   24        1.004   1.382   0.372   2.759
   25        1.005   1.384   0.373   2.762
   26        1.005   1.388   0.375   2.768
   27        1.005   1.386   0.374   2.765
   28        1.006   1.391   0.376   2.773
   29        1.005   1.388   0.375   2.768
   30        1.005   1.386   0.374   2.764
   31        1.004   1.381   0.371   2.757
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.004   1.379   0.370   2.753
   35        1.005   1.385   0.373   2.763
   36        1.005   1.387   0.375   2.767
   37        1.005   1.384   0.373   2.762
   38        1.004   1.380   0.371   2.756
   39        1.005   1.385   0.374   2.764
   40        1.005   1.384   0.373   2.763
   41        1.004   1.382   0.372   2.758
   42        1.005   1.386   0.374   2.765
   43        1.006   1.390   0.376   2.772
   44        1.005   1.388   0.375   2.768
   45        1.006   1.389   0.375   2.770
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.389   0.375   2.769
   49        1.004   1.382   0.372   2.759
   50        1.004   1.382   0.372   2.758
   51        1.005   1.385   0.373   2.763
   52        1.005   1.386   0.374   2.765
   53        1.005   1.383   0.372   2.760
   54        1.005   1.388   0.375   2.769
   55        1.005   1.385   0.373   2.763
   56        1.005   1.385   0.374   2.764
   57        1.005   1.386   0.374   2.766
   58        1.006   1.390   0.376   2.771
   59        1.006   1.389   0.375   2.769
   60        1.005   1.384   0.373   2.761
   61        1.006   1.390   0.376   2.771
   62        1.006   1.390   0.376   2.771
   63        1.005   1.384   0.373   2.762
   64        1.006   1.393   0.377   2.776
   65        1.005   1.388   0.375   2.769
   66        1.005   1.385   0.373   2.763
   67        1.006   1.390   0.376   2.771
   68        1.005   1.386   0.374   2.764
   69        1.005   1.386   0.374   2.766
   70        1.005   1.387   0.374   2.767
   71        1.006   1.390   0.376   2.772
   72        1.005   1.388   0.375   2.768
   73        1.004   1.382   0.372   2.758
   74        1.004   1.383   0.372   2.759
   75        1.005   1.385   0.374   2.763
   76        1.005   1.388   0.375   2.768
   77        1.005   1.386   0.374   2.766
   78        1.005   1.389   0.375   2.770
   79        1.005   1.386   0.374   2.765
   80        1.005   1.390   0.376   2.771
   81        1.005   1.385   0.373   2.763
   82        1.004   1.382   0.372   2.759
   83        1.004   1.380   0.371   2.756
   84        1.004   1.382   0.372   2.758
   85        1.005   1.384   0.373   2.761
   86        1.005   1.384   0.373   2.761
   87        1.005   1.385   0.373   2.762
   88        1.006   1.390   0.375   2.771
   89        1.005   1.383   0.373   2.761
   90        1.005   1.388   0.375   2.768
   91        1.006   1.389   0.376   2.770
   92        1.006   1.389   0.376   2.771
   93        1.006   1.390   0.376   2.771
   94        1.005   1.385   0.373   2.763
   95        1.005   1.387   0.374   2.766
   96        1.005   1.385   0.374   2.764
   97        1.004   1.380   0.371   2.755
   98        1.005   1.382   0.372   2.759
   99        1.005   1.385   0.373   2.763
  100        1.004   1.380   0.371   2.755
  101        1.005   1.383   0.373   2.761
  102        1.004   1.381   0.372   2.757
  103        1.005   1.387   0.374   2.767
  104        1.006   1.390   0.376   2.771
  105        1.005   1.387   0.374   2.767
  106        1.006   1.391   0.376   2.774
  107        1.005   1.388   0.375   2.768
  108        1.005   1.388   0.375   2.769
  109        1.004   1.382   0.372   2.758
  110        1.004   1.381   0.372   2.757
  111        1.005   1.385   0.373   2.763
  112        1.004   1.383   0.373   2.760
  113        1.005   1.390   0.376   2.771
  114        1.005   1.383   0.372   2.760
  115        1.004   1.381   0.372   2.757
  116        1.005   1.389   0.375   2.770
  117        1.005   1.384   0.373   2.761
  118        1.005   1.389   0.375   2.770
  119        1.005   1.386   0.374   2.765
  120        1.005   1.385   0.373   2.763
  121        1.006   1.390   0.376   2.771
  122        1.006   1.394   0.378   2.778
  123        1.006   1.390   0.376   2.771
  124        1.006   1.391   0.376   2.774
  125        1.006   1.389   0.375   2.770
  126        1.006   1.389   0.375   2.770
  127        1.005   1.384   0.373   2.762
  128        1.005   1.385   0.373   2.763
  129        1.005   1.389   0.375   2.770
  130        1.005   1.384   0.373   2.762
  131        1.005   1.384   0.373   2.761
  132        1.005   1.385   0.374   2.764
  133        1.004   1.380   0.371   2.755
  134        1.005   1.384   0.373   2.762
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.384   0.373   2.761
  138        1.004   1.381   0.372   2.757
  139        1.005   1.388   0.375   2.769
  140        1.005   1.385   0.374   2.764
  141        1.006   1.389   0.375   2.770
  142        1.006   1.389   0.375   2.770
  143        1.005   1.386   0.374   2.764
  144        1.005   1.383   0.373   2.761
  145        1.006   1.391   0.376   2.773
  146        1.005   1.388   0.375   2.767
  147        1.005   1.386   0.374   2.765
  148        1.005   1.382   0.372   2.758
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.452   0.000   3.691
  152        1.239   2.451   0.000   3.691
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.689
  155        1.239   2.452   0.000   3.691
  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   2.449   0.000   3.688
  160        1.239   2.452   0.000   3.691
  161        1.239   2.452   0.000   3.691
  162        1.239   2.452   0.000   3.691
  163        1.239   2.451   0.000   3.691
  164        1.239   2.451   0.000   3.690
  165        1.239   2.453   0.000   3.692
  166        1.239   2.450   0.000   3.689
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.691
  169        1.239   2.450   0.000   3.689
  170        1.239   2.450   0.000   3.689
  171        1.239   2.452   0.000   3.691
  172        1.239   2.448   0.000   3.687
  173        1.239   2.448   0.000   3.688
  174        1.239   2.449   0.000   3.688
  175        1.239   2.450   0.000   3.689
  176        1.239   2.451   0.000   3.690
  177        1.239   2.449   0.000   3.688
  178        1.239   2.453   0.000   3.692
  179        1.239   2.453   0.000   3.693
  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   2.448   0.000   3.688
  185        1.239   2.450   0.000   3.689
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.689
  188        1.239   2.449   0.000   3.689
  189        1.239   2.449   0.000   3.689
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.452   0.000   3.691
  194        1.239   2.451   0.000   3.691
  195        1.239   2.450   0.000   3.690
  196        1.239   2.452   0.000   3.692
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.689
  200        1.239   2.450   0.000   3.689
  201        1.239   2.450   0.000   3.690
  202        1.239   2.449   0.000   3.689
  203        1.239   2.450   0.000   3.689
  204        1.239   2.449   0.000   3.689
  205        1.239   2.450   0.000   3.689
  206        1.239   2.450   0.000   3.689
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.689
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.239   2.450   0.000   3.689
  215        1.239   2.451   0.000   3.691
  216        1.239   2.450   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.452   0.000   3.691
  219        1.239   2.452   0.000   3.691
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.452   0.000   3.691
  223        1.239   2.449   0.000   3.689
  224        1.239   2.450   0.000   3.689
  225        1.239   2.448   0.000   3.688
  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   2.453   0.000   3.692
  231        1.239   2.450   0.000   3.690
  232        1.239   2.449   0.000   3.689
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.689
  235        1.239   2.451   0.000   3.690
  236        1.239   2.452   0.000   3.691
  237        1.239   2.452   0.000   3.692
  238        1.239   2.453   0.000   3.692
  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   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.691
  244        1.239   2.450   0.000   3.689
  245        1.239   2.450   0.000   3.689
  246        1.239   2.450   0.000   3.689
  247        1.239   2.449   0.000   3.688
  248        1.239   2.450   0.000   3.689
  249        1.239   2.449   0.000   3.689
  250        1.239   2.450   0.000   3.689
  251        1.239   2.450   0.000   3.689
  252        1.239   2.449   0.000   3.688
  253        1.239   2.451   0.000   3.691
  254        1.239   2.451   0.000   3.691
  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   2.449   0.000   3.688
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.448   0.000   3.688
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.449   0.000   3.688
  266        1.239   2.450   0.000   3.689
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.449   0.000   3.689
  270        1.239   2.449   0.000   3.689
  271        1.239   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.690
  273        1.239   2.450   0.000   3.689
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.689
  276        1.239   2.450   0.000   3.689
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.689
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.689
  281        1.239   2.449   0.000   3.689
  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   3.689
  285        1.239   2.450   0.000   3.689
  286        1.239   2.451   0.000   3.691
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.691
  291        1.239   2.450   0.000   3.689
  292        1.239   2.451   0.000   3.691
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.452   0.000   3.692
  296        1.239   2.452   0.000   3.691
  297        1.239   2.451   0.000   3.690
  298        1.239   2.449   0.000   3.689
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.650 575.470  56.085 968.205



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000   0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1335: real time      0.1343
    FORLOC:  cpu time      0.0583: real time      0.0585
    FORNL :  cpu time      1.8695: real time      1.8807
    FORCOR:  cpu time      1.1952: real time      1.1989
    FORHAR:  cpu time      0.0718: real time      0.0721
    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  =     -1823.23453464 eV

  energy  without entropy=    -1823.23453464  energy(sigma->0) =    -1823.23453464
 
 d Force = 0.8462553E-01[ 0.225E-01, 0.147E+00]  d Energy = 0.8511768E-01-0.492E-03
 d Force =-0.1758519E+00[-0.307E+00,-0.450E-01]  d Ewald  =-0.1759323E+00 0.804E-04


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


    POTLOK:  cpu time      1.1902: real time      1.1942


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.132238    0.058929
  FORCE total and by dimension    1.020683    0.106547
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.085118  1 .order   -0.084626   -0.146782   -0.022469
  (g-gl).g = 0.119E+00      g.g   = 0.119E+00  gl.gl    = 0.207E+00
 g(Force)  = 0.119E+00   g(Stress)= 0.000E+00 ortho     = 0.596E-03
 gamma     =   0.57340
 trial     =   1.22599
 opt step  =   1.44758  (harmonic =   1.44758) maximal distance =0.01600629
 next E    = -1823.236073   (d E  =  -0.08666)


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


    WAVPRE:  cpu time      0.0607: real time      0.0660
    FEWALD:  cpu time      0.0093: real time      0.0093

 real space projection operators:
  total allocation   :     135741.96 KBytes
  max/ min on nodes  :       7006.30       4284.87

    ORTHCH:  cpu time      0.7484: real time      0.7532
     LOOP+:  cpu time     40.7720: real time     41.0662


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


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0043: real time      1.0072
     EDDAV:  cpu time      6.7564: real time      6.8130
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1416: real time      0.1423
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.0538: real time      8.1151

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.7115612E-03  (-0.1128702E+00)
 number of electron    1199.9999770 magnetization       0.0000000
 augmentation part      -31.6739593 magnetization       0.0000022

  free energy =  -0.182323519289E+04  energy without entropy=  -0.182323519289E+04


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




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


    POTLOK:  cpu time      0.1457: real time      0.1467
    SETDIJ:  cpu time      1.0051: real time      1.0080
    EDDIAG:  cpu time      0.7521: real time      0.7568
  RMM-DIIS:  cpu time      3.5576: real time      3.5889
    ORTHCH:  cpu time      0.1669: real time      0.1679
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1394: real time      0.1401
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7699: real time      5.8117

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1428678E-02  (-0.1787504E-02)
 number of electron    1199.9999770 magnetization       0.0000000
 augmentation part      -31.6740723 magnetization       0.0000025

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9891
  0.9891

  free energy =  -0.182323662157E+04  energy without entropy=  -0.182323662157E+04


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




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


    POTLOK:  cpu time      0.1618: real time      0.1641
    SETDIJ:  cpu time      1.0192: real time      1.0220
    EDDIAG:  cpu time      0.9130: real time      0.9197
  RMM-DIIS:  cpu time      3.4527: real time      3.4759
    ORTHCH:  cpu time      0.2080: real time      0.2091
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1404: real time      0.1411
    MIXING:  cpu time      0.0129: real time      0.0130
    --------------------------------------------
      LOOP:  cpu time      5.9090: real time      5.9460

 eigenvalue-minimisations  :  3339
 total energy-change (2. order) :-0.1515541E-03  (-0.2662780E-03)
 number of electron    1199.9999770 magnetization       0.0000000
 augmentation part      -31.6742071 magnetization       0.0000039

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1987
  1.1987  1.1987

  free energy =  -0.182323677312E+04  energy without entropy=  -0.182323677312E+04


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




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


    POTLOK:  cpu time      0.1601: real time      0.1613
    SETDIJ:  cpu time      1.0181: real time      1.0215
    EDDIAG:  cpu time      0.7509: real time      0.7556
  RMM-DIIS:  cpu time      2.4033: real time      2.4200
    ORTHCH:  cpu time      0.1596: real time      0.1606
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.4926: real time      4.5194

 eigenvalue-minimisations  :  2214
 total energy-change (2. order) : 0.6467594E-04  (-0.3344087E-04)
 number of electron    1199.9999770 magnetization       0.0000000
 augmentation part      -31.6742071 magnetization       0.0000039

  free energy =  -0.182323670844E+04  energy without entropy=  -0.182323670844E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.389   0.375   2.770
    2        1.005   1.388   0.375   2.768
    3        1.005   1.386   0.374   2.764
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.764
    6        1.005   1.384   0.373   2.762
    7        1.004   1.382   0.372   2.759
    8        1.005   1.384   0.373   2.762
    9        1.005   1.387   0.375   2.767
   10        1.006   1.391   0.376   2.773
   11        1.005   1.388   0.375   2.768
   12        1.005   1.386   0.374   2.764
   13        1.005   1.385   0.373   2.763
   14        1.006   1.390   0.376   2.771
   15        1.005   1.388   0.375   2.769
   16        1.006   1.389   0.375   2.771
   17        1.005   1.385   0.374   2.764
   18        1.005   1.383   0.372   2.760
   19        1.005   1.386   0.374   2.765
   20        1.005   1.387   0.374   2.766
   21        1.005   1.386   0.374   2.765
   22        1.005   1.385   0.374   2.764
   23        1.005   1.383   0.373   2.760
   24        1.004   1.382   0.372   2.758
   25        1.005   1.384   0.373   2.762
   26        1.005   1.388   0.375   2.768
   27        1.005   1.386   0.374   2.765
   28        1.006   1.391   0.376   2.773
   29        1.005   1.388   0.375   2.768
   30        1.005   1.385   0.373   2.764
   31        1.004   1.382   0.372   2.758
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.004   1.379   0.370   2.753
   35        1.005   1.386   0.374   2.764
   36        1.005   1.388   0.375   2.768
   37        1.005   1.385   0.373   2.763
   38        1.004   1.381   0.372   2.757
   39        1.005   1.385   0.373   2.763
   40        1.005   1.384   0.373   2.762
   41        1.004   1.382   0.372   2.759
   42        1.005   1.385   0.373   2.763
   43        1.006   1.390   0.376   2.772
   44        1.005   1.388   0.375   2.768
   45        1.006   1.389   0.375   2.770
   46        1.005   1.386   0.374   2.765
   47        1.005   1.384   0.373   2.762
   48        1.005   1.388   0.375   2.768
   49        1.004   1.382   0.372   2.759
   50        1.004   1.382   0.372   2.759
   51        1.005   1.385   0.373   2.763
   52        1.005   1.385   0.373   2.763
   53        1.005   1.383   0.373   2.760
   54        1.005   1.389   0.375   2.769
   55        1.005   1.385   0.373   2.763
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.764
   58        1.006   1.390   0.376   2.772
   59        1.006   1.390   0.376   2.771
   60        1.005   1.384   0.373   2.762
   61        1.006   1.390   0.376   2.771
   62        1.005   1.389   0.376   2.770
   63        1.005   1.385   0.373   2.763
   64        1.006   1.393   0.377   2.776
   65        1.005   1.389   0.375   2.770
   66        1.005   1.385   0.373   2.764
   67        1.006   1.389   0.375   2.770
   68        1.005   1.385   0.373   2.764
   69        1.005   1.387   0.374   2.766
   70        1.005   1.388   0.375   2.768
   71        1.006   1.391   0.376   2.773
   72        1.005   1.388   0.375   2.768
   73        1.004   1.381   0.372   2.758
   74        1.004   1.382   0.372   2.758
   75        1.005   1.385   0.374   2.763
   76        1.005   1.387   0.375   2.767
   77        1.005   1.387   0.374   2.767
   78        1.006   1.390   0.376   2.771
   79        1.005   1.386   0.374   2.764
   80        1.006   1.390   0.376   2.771
   81        1.005   1.386   0.374   2.764
   82        1.004   1.382   0.372   2.759
   83        1.004   1.380   0.371   2.756
   84        1.004   1.381   0.372   2.757
   85        1.005   1.383   0.372   2.760
   86        1.004   1.382   0.372   2.759
   87        1.005   1.384   0.373   2.761
   88        1.006   1.389   0.375   2.770
   89        1.005   1.383   0.372   2.759
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.376   2.771
   92        1.006   1.389   0.376   2.771
   93        1.006   1.390   0.376   2.771
   94        1.005   1.385   0.373   2.763
   95        1.005   1.386   0.374   2.764
   96        1.005   1.385   0.374   2.763
   97        1.004   1.381   0.372   2.756
   98        1.004   1.382   0.372   2.759
   99        1.005   1.385   0.374   2.764
  100        1.004   1.380   0.371   2.755
  101        1.005   1.384   0.373   2.761
  102        1.004   1.380   0.371   2.756
  103        1.005   1.387   0.374   2.767
  104        1.006   1.389   0.375   2.770
  105        1.005   1.387   0.374   2.767
  106        1.006   1.392   0.377   2.775
  107        1.005   1.388   0.375   2.768
  108        1.005   1.389   0.375   2.770
  109        1.004   1.383   0.372   2.760
  110        1.004   1.381   0.372   2.757
  111        1.005   1.385   0.373   2.763
  112        1.005   1.384   0.373   2.762
  113        1.005   1.389   0.376   2.770
  114        1.005   1.383   0.373   2.761
  115        1.004   1.381   0.372   2.756
  116        1.005   1.388   0.375   2.768
  117        1.005   1.384   0.373   2.762
  118        1.006   1.389   0.375   2.770
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.006   1.389   0.375   2.770
  122        1.007   1.395   0.378   2.779
  123        1.006   1.390   0.376   2.771
  124        1.006   1.393   0.377   2.776
  125        1.006   1.389   0.375   2.770
  126        1.006   1.390   0.376   2.771
  127        1.005   1.384   0.373   2.762
  128        1.005   1.384   0.373   2.762
  129        1.005   1.389   0.375   2.769
  130        1.005   1.384   0.373   2.762
  131        1.005   1.383   0.373   2.761
  132        1.005   1.386   0.374   2.764
  133        1.004   1.380   0.371   2.755
  134        1.005   1.384   0.373   2.762
  135        1.005   1.386   0.374   2.764
  136        1.005   1.387   0.374   2.766
  137        1.005   1.384   0.373   2.762
  138        1.004   1.380   0.371   2.755
  139        1.005   1.388   0.375   2.768
  140        1.005   1.386   0.374   2.764
  141        1.006   1.390   0.376   2.771
  142        1.006   1.390   0.376   2.771
  143        1.005   1.386   0.374   2.764
  144        1.005   1.384   0.373   2.761
  145        1.006   1.391   0.376   2.774
  146        1.005   1.388   0.375   2.767
  147        1.005   1.386   0.374   2.765
  148        1.005   1.382   0.372   2.758
  149        1.005   1.386   0.374   2.765
  150        1.005   1.385   0.374   2.764
  151        1.239   2.452   0.000   3.691
  152        1.239   2.452   0.000   3.691
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.689
  155        1.239   2.452   0.000   3.691
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.691
  158        1.239   2.451   0.000   3.690
  159        1.239   2.449   0.000   3.688
  160        1.239   2.452   0.000   3.691
  161        1.239   2.453   0.000   3.692
  162        1.239   2.452   0.000   3.691
  163        1.239   2.451   0.000   3.691
  164        1.239   2.451   0.000   3.690
  165        1.239   2.453   0.000   3.692
  166        1.239   2.450   0.000   3.689
  167        1.239   2.451   0.000   3.690
  168        1.239   2.452   0.000   3.691
  169        1.239   2.450   0.000   3.689
  170        1.239   2.449   0.000   3.689
  171        1.239   2.452   0.000   3.691
  172        1.239   2.448   0.000   3.687
  173        1.239   2.448   0.000   3.688
  174        1.239   2.449   0.000   3.688
  175        1.239   2.450   0.000   3.689
  176        1.239   2.451   0.000   3.690
  177        1.239   2.449   0.000   3.688
  178        1.239   2.453   0.000   3.692
  179        1.239   2.454   0.000   3.693
  180        1.239   2.451   0.000   3.691
  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   3.689
  184        1.239   2.448   0.000   3.687
  185        1.239   2.450   0.000   3.689
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.689
  188        1.239   2.449   0.000   3.688
  189        1.239   2.450   0.000   3.689
  190        1.239   2.450   0.000   3.689
  191        1.239   2.449   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.452   0.000   3.691
  194        1.239   2.451   0.000   3.691
  195        1.239   2.450   0.000   3.690
  196        1.239   2.452   0.000   3.692
  197        1.239   2.451   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.239   2.450   0.000   3.689
  200        1.239   2.450   0.000   3.689
  201        1.239   2.450   0.000   3.689
  202        1.239   2.449   0.000   3.689
  203        1.239   2.449   0.000   3.689
  204        1.239   2.450   0.000   3.689
  205        1.239   2.450   0.000   3.689
  206        1.239   2.450   0.000   3.689
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.689
  215        1.239   2.452   0.000   3.691
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.691
  218        1.239   2.452   0.000   3.691
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.452   0.000   3.691
  223        1.239   2.450   0.000   3.689
  224        1.239   2.450   0.000   3.690
  225        1.239   2.448   0.000   3.687
  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   2.453   0.000   3.692
  231        1.239   2.450   0.000   3.690
  232        1.239   2.449   0.000   3.689
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.689
  235        1.239   2.451   0.000   3.690
  236        1.239   2.452   0.000   3.691
  237        1.239   2.452   0.000   3.692
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   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   3.691
  244        1.239   2.450   0.000   3.689
  245        1.239   2.450   0.000   3.689
  246        1.239   2.449   0.000   3.689
  247        1.239   2.449   0.000   3.688
  248        1.239   2.450   0.000   3.690
  249        1.239   2.449   0.000   3.689
  250        1.239   2.450   0.000   3.689
  251        1.239   2.450   0.000   3.689
  252        1.239   2.449   0.000   3.688
  253        1.239   2.451   0.000   3.691
  254        1.239   2.451   0.000   3.691
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.689
  257        1.239   2.450   0.000   3.689
  258        1.239   2.450   0.000   3.690
  259        1.239   2.449   0.000   3.688
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.448   0.000   3.688
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.449   0.000   3.688
  266        1.239   2.449   0.000   3.689
  267        1.239   2.450   0.000   3.689
  268        1.239   2.451   0.000   3.690
  269        1.239   2.449   0.000   3.689
  270        1.239   2.449   0.000   3.689
  271        1.239   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.689
  273        1.239   2.450   0.000   3.689
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.689
  276        1.239   2.450   0.000   3.689
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.689
  281        1.239   2.449   0.000   3.689
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.691
  284        1.239   2.450   0.000   3.689
  285        1.239   2.450   0.000   3.689
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.452   0.000   3.691
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.691
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.452   0.000   3.691
  296        1.239   2.452   0.000   3.691
  297        1.239   2.451   0.000   3.691
  298        1.239   2.449   0.000   3.688
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.651 575.473  56.086 968.209



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1363: real time      0.1370
    FORLOC:  cpu time      0.0571: real time      0.0617
    FORNL :  cpu time      1.8382: real time      1.8599
    FORCOR:  cpu time      1.1889: real time      1.1925
    FORHAR:  cpu time      0.0711: real time      0.0714
    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  =     -1823.23670844 eV

  energy  without entropy=    -1823.23670844  energy(sigma->0) =    -1823.23670844
 
 d Force = 0.2153095E-02[ 0.245E-03, 0.406E-02]  d Energy = 0.2173804E-02-0.207E-04
 d Force =-0.5971154E-01[-0.640E-01,-0.554E-01]  d Ewald  =-0.5971415E-01 0.261E-05


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


    POTLOK:  cpu time      1.1707: real time      1.1745


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.141628    0.067456
  FORCE total and by dimension    1.168364    0.114594
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0610: real time      0.0661
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135736.26 KBytes
  max/ min on nodes  :       7004.95       4283.52

    ORTHCH:  cpu time      0.7395: real time      0.7440
     LOOP+:  cpu time     29.5293: real time     29.7504


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


    POTLOK:  cpu time      0.1443: real time      0.1454
    SETDIJ:  cpu time      1.0135: real time      1.0161
     EDDAV:  cpu time      6.0021: real time      6.0542
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.1421: real time      0.1428
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3054: real time      7.3620

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1584229E-01  (-0.2211455E+01)
 number of electron    1199.9999766 magnetization      -0.0000000
 augmentation part      -31.6730951 magnetization      -0.0000224

  free energy =  -0.182325261541E+04  energy without entropy=  -0.182325261541E+04


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




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


    POTLOK:  cpu time      0.1450: real time      0.1460
    SETDIJ:  cpu time      1.0134: real time      1.0161
    EDDIAG:  cpu time      0.7537: real time      0.7584
  RMM-DIIS:  cpu time      3.5134: real time      3.5421
    ORTHCH:  cpu time      0.1604: real time      0.1613
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1401: real time      0.1408
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7301: real time      5.7688

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2616778E-01  (-0.3448811E-01)
 number of electron    1199.9999766 magnetization      -0.0000000
 augmentation part      -31.6713021 magnetization      -0.0000179

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0081
  1.0081

  free energy =  -0.182327878319E+04  energy without entropy=  -0.182327878319E+04


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




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


    POTLOK:  cpu time      0.1675: real time      0.1685
    SETDIJ:  cpu time      1.0184: real time      1.0211
    EDDIAG:  cpu time      0.7429: real time      0.7475
  RMM-DIIS:  cpu time      3.6018: real time      3.6328
    ORTHCH:  cpu time      0.1583: real time      0.1595
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1407: real time      0.1414
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8331: real time      5.8744

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) :-0.1700298E-02  (-0.4682336E-02)
 number of electron    1199.9999766 magnetization      -0.0000000
 augmentation part      -31.6713015 magnetization      -0.0000108

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2352
  1.2352  1.2352

  free energy =  -0.182328048349E+04  energy without entropy=  -0.182328048349E+04


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




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


    POTLOK:  cpu time      0.1446: real time      0.1455
    SETDIJ:  cpu time      1.0133: real time      1.0177
    EDDIAG:  cpu time      0.7435: real time      0.7490
  RMM-DIIS:  cpu time      3.4516: real time      3.4801
    ORTHCH:  cpu time      0.1692: real time      0.1700
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1402: real time      0.1409
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6658: real time      5.7068

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.1429082E-02  (-0.7533841E-03)
 number of electron    1199.9999766 magnetization       0.0000000
 augmentation part      -31.6733681 magnetization      -0.0000087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4635
  2.2533  1.2303  0.9068

  free energy =  -0.182327905441E+04  energy without entropy=  -0.182327905441E+04


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1430: real time      0.1441
    SETDIJ:  cpu time      1.0160: real time      1.0186
    EDDIAG:  cpu time      0.7447: real time      0.7494
  RMM-DIIS:  cpu time      3.6256: real time      3.6568
    ORTHCH:  cpu time      0.1611: real time      0.1620
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1422: real time      0.1428
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      5.8380: real time      5.8792

 eigenvalue-minimisations  :  3482
 total energy-change (2. order) :-0.5578710E-05  (-0.2455811E-03)
 number of electron    1199.9999766 magnetization       0.0000000
 augmentation part      -31.6740460 magnetization      -0.0000046

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4558
  2.1641  1.3961  1.3961  0.8667

  free energy =  -0.182327905999E+04  energy without entropy=  -0.182327905999E+04


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1650: real time      0.1718
    SETDIJ:  cpu time      1.0076: real time      1.0107
    EDDIAG:  cpu time      0.7615: real time      0.7663
  RMM-DIIS:  cpu time      2.6127: real time      2.6310
    ORTHCH:  cpu time      0.1588: real time      0.1599
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.7062: real time      4.7403

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.2750882E-04  (-0.5041281E-04)
 number of electron    1199.9999766 magnetization       0.0000000
 augmentation part      -31.6740460 magnetization      -0.0000046

  free energy =  -0.182327908750E+04  energy without entropy=  -0.182327908750E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.388   0.375   2.767
    3        1.005   1.389   0.375   2.769
    4        1.005   1.386   0.374   2.765
    5        1.005   1.388   0.375   2.767
    6        1.004   1.382   0.372   2.759
    7        1.005   1.387   0.374   2.767
    8        1.005   1.383   0.372   2.760
    9        1.005   1.385   0.374   2.764
   10        1.005   1.388   0.375   2.768
   11        1.005   1.385   0.373   2.763
   12        1.006   1.390   0.376   2.771
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.767
   16        1.005   1.383   0.373   2.761
   17        1.005   1.387   0.374   2.767
   18        1.005   1.385   0.374   2.764
   19        1.004   1.381   0.371   2.756
   20        1.006   1.390   0.376   2.771
   21        1.005   1.383   0.372   2.759
   22        1.005   1.389   0.375   2.769
   23        1.005   1.386   0.374   2.766
   24        1.004   1.383   0.373   2.760
   25        1.005   1.387   0.374   2.766
   26        1.005   1.385   0.374   2.763
   27        1.005   1.384   0.373   2.762
   28        1.006   1.390   0.376   2.771
   29        1.005   1.387   0.375   2.767
   30        1.005   1.388   0.375   2.768
   31        1.005   1.388   0.375   2.768
   32        1.005   1.384   0.373   2.762
   33        1.005   1.385   0.373   2.763
   34        1.005   1.384   0.373   2.762
   35        1.005   1.388   0.375   2.768
   36        1.005   1.384   0.373   2.761
   37        1.005   1.384   0.373   2.762
   38        1.006   1.389   0.376   2.770
   39        1.004   1.382   0.372   2.759
   40        1.005   1.385   0.373   2.764
   41        1.005   1.386   0.374   2.766
   42        1.004   1.380   0.371   2.756
   43        1.005   1.388   0.375   2.769
   44        1.005   1.386   0.374   2.766
   45        1.005   1.387   0.374   2.766
   46        1.005   1.388   0.375   2.768
   47        1.004   1.381   0.372   2.757
   48        1.005   1.382   0.372   2.759
   49        1.005   1.384   0.373   2.762
   50        1.005   1.387   0.374   2.766
   51        1.005   1.384   0.373   2.761
   52        1.005   1.383   0.372   2.759
   53        1.005   1.387   0.375   2.767
   54        1.005   1.387   0.374   2.767
   55        1.005   1.385   0.374   2.764
   56        1.005   1.387   0.374   2.766
   57        1.005   1.384   0.373   2.761
   58        1.006   1.390   0.376   2.771
   59        1.005   1.388   0.375   2.769
   60        1.005   1.388   0.375   2.768
   61        1.005   1.386   0.374   2.765
   62        1.005   1.384   0.373   2.762
   63        1.005   1.389   0.375   2.770
   64        1.005   1.387   0.374   2.767
   65        1.005   1.386   0.374   2.765
   66        1.005   1.387   0.375   2.767
   67        1.005   1.386   0.374   2.765
   68        1.005   1.388   0.375   2.768
   69        1.005   1.387   0.375   2.767
   70        1.005   1.386   0.374   2.765
   71        1.005   1.388   0.375   2.769
   72        1.005   1.387   0.374   2.766
   73        1.005   1.386   0.374   2.765
   74        1.005   1.383   0.372   2.759
   75        1.005   1.384   0.373   2.762
   76        1.005   1.385   0.373   2.763
   77        1.006   1.389   0.375   2.770
   78        1.006   1.391   0.376   2.774
   79        1.005   1.383   0.373   2.760
   80        1.005   1.388   0.375   2.768
   81        1.005   1.387   0.374   2.767
   82        1.005   1.385   0.373   2.764
   83        1.005   1.388   0.375   2.768
   84        1.004   1.381   0.372   2.757
   85        1.004   1.383   0.373   2.760
   86        1.005   1.384   0.373   2.762
   87        1.004   1.382   0.372   2.758
   88        1.006   1.389   0.375   2.770
   89        1.005   1.389   0.375   2.769
   90        1.005   1.389   0.375   2.769
   91        1.005   1.387   0.375   2.767
   92        1.005   1.388   0.375   2.769
   93        1.005   1.388   0.375   2.767
   94        1.005   1.383   0.373   2.761
   95        1.004   1.380   0.371   2.756
   96        1.005   1.386   0.374   2.766
   97        1.005   1.386   0.374   2.765
   98        1.005   1.384   0.373   2.762
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.765
  101        1.005   1.384   0.373   2.762
  102        1.004   1.382   0.372   2.759
  103        1.005   1.388   0.375   2.769
  104        1.005   1.389   0.375   2.769
  105        1.005   1.386   0.374   2.764
  106        1.006   1.389   0.376   2.771
  107        1.005   1.386   0.374   2.765
  108        1.005   1.385   0.373   2.764
  109        1.005   1.385   0.374   2.764
  110        1.005   1.385   0.374   2.763
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.004   1.380   0.371   2.755
  114        1.005   1.388   0.375   2.768
  115        1.005   1.385   0.374   2.764
  116        1.004   1.379   0.371   2.754
  117        1.005   1.387   0.374   2.766
  118        1.005   1.388   0.375   2.768
  119        1.005   1.387   0.374   2.766
  120        1.006   1.390   0.376   2.771
  121        1.005   1.389   0.375   2.769
  122        1.005   1.388   0.375   2.768
  123        1.005   1.384   0.373   2.762
  124        1.005   1.388   0.375   2.768
  125        1.006   1.388   0.375   2.769
  126        1.005   1.387   0.374   2.766
  127        1.005   1.384   0.373   2.762
  128        1.005   1.384   0.373   2.762
  129        1.005   1.386   0.374   2.765
  130        1.005   1.387   0.374   2.767
  131        1.005   1.383   0.372   2.760
  132        1.005   1.388   0.375   2.768
  133        1.005   1.387   0.375   2.767
  134        1.005   1.385   0.373   2.763
  135        1.004   1.382   0.372   2.758
  136        1.005   1.386   0.374   2.765
  137        1.005   1.387   0.374   2.766
  138        1.004   1.382   0.372   2.758
  139        1.005   1.383   0.373   2.761
  140        1.006   1.389   0.375   2.770
  141        1.005   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.766
  143        1.005   1.388   0.375   2.768
  144        1.005   1.388   0.375   2.768
  145        1.005   1.388   0.375   2.768
  146        1.005   1.388   0.375   2.768
  147        1.005   1.389   0.375   2.770
  148        1.005   1.387   0.375   2.767
  149        1.005   1.387   0.374   2.766
  150        1.004   1.382   0.372   2.759
  151        1.239   2.451   0.000   3.691
  152        1.239   2.452   0.000   3.691
  153        1.239   2.451   0.000   3.691
  154        1.239   2.449   0.000   3.689
  155        1.239   2.451   0.000   3.690
  156        1.239   2.449   0.000   3.689
  157        1.239   2.452   0.000   3.691
  158        1.239   2.452   0.000   3.691
  159        1.239   2.450   0.000   3.689
  160        1.239   2.452   0.000   3.691
  161        1.239   2.452   0.000   3.691
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.689
  164        1.239   2.450   0.000   3.689
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.689
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.691
  169        1.239   2.450   0.000   3.689
  170        1.239   2.450   0.000   3.689
  171        1.239   2.451   0.000   3.690
  172        1.239   2.448   0.000   3.688
  173        1.239   2.449   0.000   3.689
  174        1.239   2.450   0.000   3.689
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.691
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.452   0.000   3.692
  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   3.689
  188        1.239   2.449   0.000   3.689
  189        1.239   2.451   0.000   3.690
  190        1.239   2.448   0.000   3.687
  191        1.239   2.449   0.000   3.689
  192        1.239   2.449   0.000   3.689
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.452   0.000   3.692
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.449   0.000   3.689
  199        1.239   2.451   0.000   3.690
  200        1.239   2.449   0.000   3.689
  201        1.239   2.450   0.000   3.689
  202        1.239   2.450   0.000   3.689
  203        1.239   2.449   0.000   3.688
  204        1.239   2.451   0.000   3.691
  205        1.239   2.449   0.000   3.688
  206        1.239   2.450   0.000   3.689
  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   3.691
  210        1.239   2.452   0.000   3.691
  211        1.239   2.451   0.000   3.690
  212        1.239   2.452   0.000   3.691
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.691
  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   3.691
  220        1.239   2.451   0.000   3.691
  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   2.452   0.000   3.691
  225        1.239   2.449   0.000   3.688
  226        1.239   2.450   0.000   3.690
  227        1.239   2.452   0.000   3.691
  228        1.239   2.451   0.000   3.691
  229        1.239   2.451   0.000   3.691
  230        1.239   2.452   0.000   3.691
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.689
  233        1.239   2.449   0.000   3.689
  234        1.239   2.449   0.000   3.689
  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   3.691
  239        1.239   2.450   0.000   3.689
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   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   3.689
  245        1.239   2.450   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.239   2.452   0.000   3.691
  248        1.239   2.451   0.000   3.691
  249        1.239   2.450   0.000   3.689
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.689
  252        1.239   2.449   0.000   3.688
  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   3.689
  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   3.689
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.449   0.000   3.689
  266        1.239   2.450   0.000   3.690
  267        1.239   2.449   0.000   3.688
  268        1.239   2.451   0.000   3.691
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.689
  273        1.239   2.450   0.000   3.689
  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   3.691
  277        1.239   2.450   0.000   3.689
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.689
  280        1.239   2.450   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   3.691
  285        1.239   2.450   0.000   3.689
  286        1.239   2.450   0.000   3.690
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.452   0.000   3.691
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.691
  292        1.239   2.451   0.000   3.691
  293        1.239   2.450   0.000   3.689
  294        1.239   2.452   0.000   3.691
  295        1.239   2.452   0.000   3.691
  296        1.239   2.451   0.000   3.691
  297        1.239   2.451   0.000   3.691
  298        1.239   2.449   0.000   3.688
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.650 575.481  56.087 968.218



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1368: real time      0.1375
    FORLOC:  cpu time      0.0577: real time      0.0579
    FORNL :  cpu time      1.8671: real time      1.8879
    FORCOR:  cpu time      1.1835: real time      1.1872
    FORHAR:  cpu time      0.0721: real time      0.0723
    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  =     -1823.27908750 eV

  energy  without entropy=    -1823.27908750  energy(sigma->0) =    -1823.27908750
 
 d Force = 0.4202571E-01[-0.375E-03, 0.844E-01]  d Energy = 0.4237905E-01-0.353E-03
 d Force =-0.7725154E-01[-0.208E+00, 0.539E-01]  d Ewald  =-0.7724969E-01-0.185E-05


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


    POTLOK:  cpu time      1.1577: real time      1.1615


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.128553    0.053757
  FORCE total and by dimension    0.931093    0.126001
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.042379  1 .order   -0.042026   -0.084427    0.000375
  (g-gl).g = 0.655E-01      g.g   = 0.659E-01  gl.gl    = 0.119E+00
 g(Force)  = 0.659E-01   g(Stress)= 0.000E+00 ortho     = 0.111E-02
 gamma     =   0.54900
 trial     =   1.27030
 opt step  =   1.26468  (harmonic =   1.26468) maximal distance =0.01022870
 next E    = -1823.278735   (d E  =  -0.04203)


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


    WAVPRE:  cpu time      0.0614: real time      0.0972
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135736.68 KBytes
  max/ min on nodes  :       7004.91       4283.52

    ORTHCH:  cpu time      0.7392: real time      0.7441
     LOOP+:  cpu time     40.3978: real time     40.7251


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


    POTLOK:  cpu time      0.1421: real time      0.1433
    SETDIJ:  cpu time      1.0174: real time      1.0204
     EDDAV:  cpu time      6.0619: real time      6.1057
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1391: real time      0.1399
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.3639: real time      7.4126

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.3809956E-04  (-0.5803085E-04)
 number of electron    1199.9999766 magnetization       0.0000000
 augmentation part      -31.6732530 magnetization      -0.0000018

  free energy =  -0.182327909809E+04  energy without entropy=  -0.182327909809E+04


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




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


    POTLOK:  cpu time      0.1736: real time      0.1763
    SETDIJ:  cpu time      1.0139: real time      1.0167
    EDDIAG:  cpu time      0.8555: real time      0.8612
  RMM-DIIS:  cpu time      2.3321: real time      2.3488
    ORTHCH:  cpu time      0.1587: real time      0.1598
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.5344: real time      4.5635

 eigenvalue-minimisations  :  2111
 total energy-change (2. order) :-0.1474029E-05  (-0.2459025E-05)
 number of electron    1199.9999766 magnetization       0.0000000
 augmentation part      -31.6732530 magnetization      -0.0000018

  free energy =  -0.182327909956E+04  energy without entropy=  -0.182327909956E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.388   0.375   2.767
    3        1.005   1.389   0.375   2.769
    4        1.005   1.386   0.374   2.765
    5        1.005   1.387   0.375   2.767
    6        1.004   1.382   0.372   2.759
    7        1.005   1.387   0.374   2.767
    8        1.005   1.383   0.372   2.760
    9        1.005   1.385   0.374   2.764
   10        1.005   1.388   0.375   2.768
   11        1.005   1.385   0.373   2.763
   12        1.006   1.390   0.376   2.771
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.767
   16        1.005   1.383   0.373   2.761
   17        1.005   1.387   0.374   2.767
   18        1.005   1.385   0.374   2.764
   19        1.004   1.381   0.372   2.757
   20        1.006   1.390   0.376   2.771
   21        1.005   1.383   0.372   2.759
   22        1.005   1.389   0.375   2.769
   23        1.005   1.386   0.374   2.765
   24        1.004   1.383   0.373   2.760
   25        1.005   1.387   0.374   2.766
   26        1.005   1.385   0.374   2.763
   27        1.005   1.384   0.373   2.762
   28        1.006   1.390   0.376   2.771
   29        1.005   1.387   0.375   2.767
   30        1.005   1.388   0.375   2.768
   31        1.005   1.388   0.375   2.768
   32        1.005   1.384   0.373   2.762
   33        1.005   1.385   0.373   2.763
   34        1.005   1.384   0.373   2.762
   35        1.005   1.388   0.375   2.768
   36        1.005   1.384   0.373   2.762
   37        1.005   1.384   0.373   2.762
   38        1.006   1.389   0.376   2.770
   39        1.004   1.382   0.372   2.759
   40        1.005   1.385   0.373   2.764
   41        1.005   1.386   0.374   2.766
   42        1.004   1.380   0.371   2.756
   43        1.005   1.388   0.375   2.769
   44        1.005   1.387   0.374   2.766
   45        1.005   1.387   0.374   2.766
   46        1.005   1.388   0.375   2.768
   47        1.004   1.381   0.372   2.757
   48        1.005   1.382   0.372   2.759
   49        1.005   1.384   0.373   2.762
   50        1.005   1.387   0.374   2.766
   51        1.005   1.384   0.373   2.761
   52        1.005   1.383   0.372   2.759
   53        1.005   1.387   0.375   2.767
   54        1.005   1.387   0.374   2.767
   55        1.005   1.385   0.374   2.764
   56        1.005   1.387   0.374   2.766
   57        1.005   1.384   0.373   2.761
   58        1.006   1.390   0.376   2.771
   59        1.006   1.388   0.375   2.769
   60        1.005   1.388   0.375   2.768
   61        1.005   1.386   0.374   2.765
   62        1.005   1.384   0.373   2.762
   63        1.005   1.389   0.375   2.770
   64        1.005   1.387   0.374   2.767
   65        1.005   1.386   0.374   2.765
   66        1.005   1.387   0.375   2.767
   67        1.005   1.386   0.374   2.765
   68        1.005   1.388   0.375   2.768
   69        1.005   1.387   0.375   2.767
   70        1.005   1.386   0.374   2.765
   71        1.005   1.388   0.375   2.769
   72        1.005   1.387   0.374   2.766
   73        1.005   1.386   0.374   2.765
   74        1.005   1.383   0.372   2.759
   75        1.005   1.384   0.373   2.762
   76        1.005   1.385   0.373   2.763
   77        1.006   1.389   0.375   2.770
   78        1.006   1.391   0.376   2.774
   79        1.005   1.383   0.373   2.760
   80        1.005   1.388   0.375   2.768
   81        1.005   1.387   0.374   2.767
   82        1.005   1.385   0.373   2.764
   83        1.005   1.388   0.375   2.768
   84        1.004   1.381   0.372   2.757
   85        1.004   1.383   0.373   2.760
   86        1.005   1.384   0.373   2.762
   87        1.004   1.382   0.372   2.758
   88        1.006   1.389   0.375   2.770
   89        1.005   1.389   0.375   2.769
   90        1.005   1.389   0.375   2.769
   91        1.005   1.387   0.375   2.767
   92        1.005   1.388   0.375   2.769
   93        1.005   1.388   0.375   2.767
   94        1.005   1.383   0.373   2.761
   95        1.004   1.380   0.371   2.756
   96        1.005   1.386   0.374   2.766
   97        1.005   1.386   0.374   2.765
   98        1.005   1.384   0.373   2.762
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.765
  101        1.005   1.384   0.373   2.762
  102        1.004   1.382   0.372   2.759
  103        1.005   1.388   0.375   2.769
  104        1.005   1.389   0.375   2.769
  105        1.005   1.386   0.374   2.764
  106        1.006   1.389   0.376   2.771
  107        1.005   1.386   0.374   2.765
  108        1.005   1.385   0.374   2.764
  109        1.005   1.385   0.374   2.764
  110        1.005   1.385   0.374   2.763
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.004   1.380   0.371   2.755
  114        1.005   1.388   0.375   2.768
  115        1.005   1.385   0.374   2.764
  116        1.004   1.379   0.371   2.754
  117        1.005   1.387   0.374   2.766
  118        1.005   1.388   0.375   2.768
  119        1.005   1.387   0.374   2.766
  120        1.006   1.390   0.376   2.771
  121        1.005   1.389   0.375   2.769
  122        1.005   1.388   0.375   2.768
  123        1.005   1.384   0.373   2.762
  124        1.005   1.388   0.375   2.768
  125        1.006   1.388   0.375   2.769
  126        1.005   1.387   0.374   2.766
  127        1.005   1.384   0.373   2.762
  128        1.005   1.384   0.373   2.762
  129        1.005   1.386   0.374   2.765
  130        1.005   1.387   0.374   2.767
  131        1.005   1.383   0.372   2.760
  132        1.005   1.388   0.375   2.768
  133        1.005   1.387   0.375   2.767
  134        1.005   1.385   0.373   2.763
  135        1.004   1.382   0.372   2.759
  136        1.005   1.386   0.374   2.765
  137        1.005   1.387   0.374   2.766
  138        1.004   1.382   0.372   2.758
  139        1.005   1.383   0.373   2.761
  140        1.006   1.389   0.375   2.770
  141        1.005   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.766
  143        1.005   1.388   0.375   2.767
  144        1.005   1.388   0.375   2.768
  145        1.005   1.388   0.375   2.768
  146        1.005   1.388   0.375   2.768
  147        1.005   1.389   0.375   2.770
  148        1.005   1.387   0.374   2.767
  149        1.005   1.387   0.374   2.766
  150        1.004   1.382   0.372   2.759
  151        1.239   2.451   0.000   3.691
  152        1.239   2.452   0.000   3.691
  153        1.239   2.451   0.000   3.691
  154        1.239   2.449   0.000   3.689
  155        1.239   2.451   0.000   3.690
  156        1.239   2.449   0.000   3.689
  157        1.239   2.452   0.000   3.691
  158        1.239   2.452   0.000   3.691
  159        1.239   2.450   0.000   3.689
  160        1.239   2.452   0.000   3.691
  161        1.239   2.452   0.000   3.691
  162        1.239   2.451   0.000   3.691
  163        1.239   2.450   0.000   3.689
  164        1.239   2.450   0.000   3.689
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.689
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.691
  169        1.239   2.450   0.000   3.689
  170        1.239   2.450   0.000   3.689
  171        1.239   2.451   0.000   3.690
  172        1.239   2.448   0.000   3.688
  173        1.239   2.449   0.000   3.689
  174        1.239   2.450   0.000   3.689
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.691
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.452   0.000   3.692
  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   3.689
  188        1.239   2.449   0.000   3.689
  189        1.239   2.451   0.000   3.690
  190        1.239   2.448   0.000   3.687
  191        1.239   2.449   0.000   3.689
  192        1.239   2.449   0.000   3.689
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.452   0.000   3.692
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.449   0.000   3.689
  199        1.239   2.451   0.000   3.690
  200        1.239   2.449   0.000   3.689
  201        1.239   2.450   0.000   3.689
  202        1.239   2.450   0.000   3.689
  203        1.239   2.449   0.000   3.688
  204        1.239   2.451   0.000   3.691
  205        1.239   2.449   0.000   3.688
  206        1.239   2.450   0.000   3.689
  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   3.691
  210        1.239   2.452   0.000   3.691
  211        1.239   2.451   0.000   3.690
  212        1.239   2.452   0.000   3.691
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.691
  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   3.691
  220        1.239   2.451   0.000   3.691
  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   2.452   0.000   3.691
  225        1.239   2.449   0.000   3.688
  226        1.239   2.450   0.000   3.690
  227        1.239   2.452   0.000   3.691
  228        1.239   2.451   0.000   3.691
  229        1.239   2.451   0.000   3.691
  230        1.239   2.452   0.000   3.691
  231        1.239   2.451   0.000   3.690
  232        1.239   2.450   0.000   3.689
  233        1.239   2.449   0.000   3.689
  234        1.239   2.449   0.000   3.689
  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   3.691
  239        1.239   2.450   0.000   3.689
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   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   3.689
  245        1.239   2.450   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.239   2.452   0.000   3.691
  248        1.239   2.451   0.000   3.691
  249        1.239   2.450   0.000   3.689
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.689
  252        1.239   2.449   0.000   3.688
  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   3.689
  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   3.689
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.449   0.000   3.689
  266        1.239   2.450   0.000   3.690
  267        1.239   2.449   0.000   3.688
  268        1.239   2.451   0.000   3.691
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.689
  273        1.239   2.450   0.000   3.689
  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   3.689
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.689
  280        1.239   2.450   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   3.691
  285        1.239   2.450   0.000   3.689
  286        1.239   2.450   0.000   3.690
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.452   0.000   3.691
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.691
  292        1.239   2.451   0.000   3.691
  293        1.239   2.450   0.000   3.689
  294        1.239   2.452   0.000   3.691
  295        1.239   2.452   0.000   3.691
  296        1.239   2.451   0.000   3.691
  297        1.239   2.451   0.000   3.691
  298        1.239   2.449   0.000   3.688
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.650 575.481  56.087 968.217



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000  -0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1360: real time      0.1367
    FORLOC:  cpu time      0.0576: real time      0.0578
    FORNL :  cpu time      1.8492: real time      1.8602
    FORCOR:  cpu time      1.1891: real time      1.1928
    FORHAR:  cpu time      0.0708: real time      0.0710
    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  =     -1823.27909956 eV

  energy  without entropy=    -1823.27909956  energy(sigma->0) =    -1823.27909956
 
 d Force =-0.2869799E-06[-0.224E-05, 0.166E-05]  d Energy = 0.1206477E-04-0.124E-04
 d Force = 0.9199027E-03[ 0.917E-03, 0.922E-03]  d Ewald  = 0.9200514E-03-0.149E-06


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


    POTLOK:  cpu time      1.1533: real time      1.1575


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.128482    0.053780
  FORCE total and by dimension    0.931501    0.125888
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.0663
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135732.09 KBytes
  max/ min on nodes  :       7002.88       4282.77

    ORTHCH:  cpu time      0.7313: real time      0.7357
     LOOP+:  cpu time     17.1874: real time     17.2993


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


    POTLOK:  cpu time      0.1435: real time      0.1447
    SETDIJ:  cpu time      1.0052: real time      1.0082
     EDDAV:  cpu time      6.0289: real time      6.0693
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1397: real time      0.1404
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3206: real time      7.3659

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1210130E-01  (-0.1514408E+01)
 number of electron    1199.9999755 magnetization      -0.0000000
 augmentation part      -31.6728427 magnetization      -0.0000039

  free energy =  -0.182329119939E+04  energy without entropy=  -0.182329119939E+04


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




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


    POTLOK:  cpu time      0.1454: real time      0.1798
    SETDIJ:  cpu time      1.0105: real time      1.0138
    EDDIAG:  cpu time      0.7618: real time      0.7765
  RMM-DIIS:  cpu time      3.4748: real time      3.4989
    ORTHCH:  cpu time      0.1610: real time      0.1621
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1394: real time      0.1402
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      5.6961: real time      5.7746

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1831838E-01  (-0.2325136E-01)
 number of electron    1199.9999755 magnetization      -0.0000000
 augmentation part      -31.6715838 magnetization       0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9907
  0.9907

  free energy =  -0.182330951777E+04  energy without entropy=  -0.182330951777E+04


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




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


    POTLOK:  cpu time      0.1434: real time      0.1445
    SETDIJ:  cpu time      1.0107: real time      1.0138
    EDDIAG:  cpu time      0.7661: real time      0.7709
  RMM-DIIS:  cpu time      3.6198: real time      3.6448
    ORTHCH:  cpu time      0.1585: real time      0.1595
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1389: real time      0.1396
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      5.8419: real time      5.8776

 eigenvalue-minimisations  :  3526
 total energy-change (2. order) :-0.1644422E-02  (-0.3268666E-02)
 number of electron    1199.9999755 magnetization      -0.0000000
 augmentation part      -31.6714209 magnetization      -0.0000211

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2124
  1.2124  1.2124

  free energy =  -0.182331116220E+04  energy without entropy=  -0.182331116220E+04


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




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


    POTLOK:  cpu time      0.1636: real time      0.1647
    SETDIJ:  cpu time      1.0134: real time      1.0164
    EDDIAG:  cpu time      0.7435: real time      0.7483
  RMM-DIIS:  cpu time      3.4595: real time      3.5085
    ORTHCH:  cpu time      0.1598: real time      0.1608
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1396: real time      0.1403
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6830: real time      5.7425

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.8934252E-03  (-0.4621144E-03)
 number of electron    1199.9999755 magnetization      -0.0000000
 augmentation part      -31.6728482 magnetization      -0.0000233

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4451
  2.2021  1.2247  0.9085

  free energy =  -0.182331026877E+04  energy without entropy=  -0.182331026877E+04


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




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


    POTLOK:  cpu time      0.1427: real time      0.1438
    SETDIJ:  cpu time      1.0053: real time      1.0083
    EDDIAG:  cpu time      0.7444: real time      0.7492
  RMM-DIIS:  cpu time      3.3880: real time      3.4113
    ORTHCH:  cpu time      0.1598: real time      0.1608
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.4409: real time      5.4742

 eigenvalue-minimisations  :  3258
 total energy-change (2. order) : 0.1626127E-04  (-0.1494323E-03)
 number of electron    1199.9999755 magnetization      -0.0000000
 augmentation part      -31.6728482 magnetization      -0.0000233

  free energy =  -0.182331025251E+04  energy without entropy=  -0.182331025251E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.373   2.763
    2        1.005   1.386   0.374   2.765
    3        1.005   1.388   0.375   2.768
    4        1.005   1.386   0.374   2.766
    5        1.005   1.385   0.374   2.764
    6        1.005   1.384   0.373   2.761
    7        1.005   1.388   0.375   2.768
    8        1.004   1.382   0.372   2.759
    9        1.005   1.385   0.373   2.762
   10        1.005   1.385   0.373   2.763
   11        1.005   1.383   0.373   2.761
   12        1.005   1.389   0.375   2.769
   13        1.005   1.387   0.374   2.766
   14        1.005   1.384   0.373   2.762
   15        1.005   1.386   0.374   2.764
   16        1.005   1.383   0.373   2.760
   17        1.005   1.388   0.375   2.768
   18        1.005   1.387   0.374   2.767
   19        1.005   1.384   0.373   2.761
   20        1.005   1.389   0.375   2.769
   21        1.005   1.384   0.373   2.762
   22        1.005   1.387   0.374   2.767
   23        1.005   1.387   0.374   2.767
   24        1.005   1.384   0.373   2.761
   25        1.005   1.387   0.374   2.766
   26        1.005   1.383   0.373   2.761
   27        1.005   1.383   0.373   2.761
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.764
   30        1.005   1.388   0.375   2.768
   31        1.005   1.389   0.375   2.770
   32        1.005   1.385   0.373   2.763
   33        1.005   1.387   0.374   2.767
   34        1.005   1.388   0.375   2.769
   35        1.005   1.386   0.374   2.765
   36        1.005   1.383   0.373   2.761
   37        1.005   1.386   0.374   2.766
   38        1.006   1.391   0.376   2.773
   39        1.005   1.383   0.373   2.761
   40        1.005   1.388   0.375   2.768
   41        1.005   1.388   0.375   2.768
   42        1.004   1.382   0.372   2.758
   43        1.005   1.385   0.374   2.764
   44        1.005   1.387   0.375   2.767
   45        1.005   1.386   0.374   2.765
   46        1.005   1.389   0.375   2.770
   47        1.005   1.386   0.374   2.764
   48        1.005   1.384   0.373   2.762
   49        1.005   1.386   0.374   2.764
   50        1.005   1.388   0.375   2.768
   51        1.005   1.387   0.374   2.766
   52        1.005   1.384   0.373   2.762
   53        1.005   1.389   0.375   2.770
   54        1.005   1.385   0.373   2.763
   55        1.005   1.386   0.374   2.765
   56        1.005   1.387   0.374   2.767
   57        1.005   1.383   0.373   2.760
   58        1.005   1.387   0.375   2.767
   59        1.005   1.388   0.375   2.768
   60        1.005   1.388   0.375   2.768
   61        1.005   1.386   0.374   2.765
   62        1.005   1.384   0.373   2.762
   63        1.005   1.389   0.375   2.769
   64        1.005   1.386   0.374   2.764
   65        1.005   1.384   0.373   2.762
   66        1.006   1.391   0.376   2.773
   67        1.005   1.385   0.373   2.763
   68        1.005   1.387   0.374   2.767
   69        1.005   1.387   0.374   2.766
   70        1.005   1.384   0.373   2.762
   71        1.005   1.385   0.373   2.763
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.767
   74        1.005   1.387   0.374   2.766
   75        1.005   1.384   0.373   2.761
   76        1.005   1.383   0.373   2.761
   77        1.005   1.388   0.375   2.769
   78        1.005   1.388   0.375   2.769
   79        1.005   1.384   0.373   2.762
   80        1.005   1.385   0.374   2.764
   81        1.005   1.385   0.373   2.763
   82        1.005   1.386   0.374   2.764
   83        1.005   1.388   0.375   2.769
   84        1.005   1.384   0.373   2.762
   85        1.005   1.386   0.374   2.765
   86        1.005   1.387   0.375   2.767
   87        1.005   1.385   0.373   2.763
   88        1.005   1.388   0.375   2.768
   89        1.005   1.388   0.375   2.769
   90        1.005   1.387   0.374   2.766
   91        1.005   1.386   0.374   2.764
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.385   0.373   2.763
   95        1.005   1.383   0.372   2.760
   96        1.005   1.386   0.374   2.765
   97        1.005   1.388   0.375   2.769
   98        1.005   1.387   0.374   2.766
   99        1.005   1.385   0.374   2.764
  100        1.005   1.388   0.375   2.768
  101        1.005   1.385   0.373   2.763
  102        1.005   1.385   0.374   2.763
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.764
  105        1.005   1.387   0.374   2.767
  106        1.005   1.385   0.374   2.764
  107        1.005   1.386   0.374   2.765
  108        1.005   1.385   0.373   2.763
  109        1.005   1.389   0.375   2.770
  110        1.005   1.387   0.374   2.766
  111        1.005   1.388   0.375   2.767
  112        1.005   1.387   0.374   2.766
  113        1.004   1.380   0.371   2.755
  114        1.005   1.388   0.375   2.769
  115        1.005   1.386   0.374   2.765
  116        1.004   1.381   0.372   2.757
  117        1.005   1.385   0.373   2.763
  118        1.005   1.385   0.373   2.763
  119        1.005   1.387   0.374   2.766
  120        1.006   1.390   0.376   2.771
  121        1.005   1.387   0.374   2.767
  122        1.005   1.385   0.373   2.763
  123        1.005   1.384   0.373   2.762
  124        1.005   1.385   0.373   2.763
  125        1.005   1.387   0.374   2.766
  126        1.005   1.385   0.373   2.763
  127        1.005   1.387   0.374   2.766
  128        1.005   1.384   0.373   2.761
  129        1.005   1.386   0.374   2.764
  130        1.005   1.387   0.374   2.767
  131        1.005   1.385   0.373   2.763
  132        1.005   1.388   0.375   2.767
  133        1.005   1.389   0.375   2.769
  134        1.005   1.388   0.375   2.767
  135        1.005   1.385   0.373   2.763
  136        1.005   1.385   0.374   2.764
  137        1.005   1.389   0.375   2.770
  138        1.005   1.387   0.374   2.766
  139        1.005   1.385   0.373   2.763
  140        1.006   1.390   0.376   2.771
  141        1.005   1.386   0.374   2.766
  142        1.005   1.385   0.374   2.764
  143        1.005   1.387   0.374   2.767
  144        1.005   1.389   0.375   2.769
  145        1.005   1.385   0.373   2.763
  146        1.005   1.386   0.374   2.765
  147        1.005   1.387   0.374   2.766
  148        1.005   1.388   0.375   2.769
  149        1.005   1.387   0.375   2.767
  150        1.005   1.383   0.372   2.759
  151        1.239   2.450   0.000   3.690
  152        1.239   2.451   0.000   3.691
  153        1.239   2.452   0.000   3.691
  154        1.239   2.450   0.000   3.689
  155        1.239   2.451   0.000   3.691
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.452   0.000   3.691
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.689
  164        1.239   2.451   0.000   3.690
  165        1.239   2.450   0.000   3.689
  166        1.239   2.450   0.000   3.689
  167        1.239   2.450   0.000   3.689
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.689
  170        1.239   2.450   0.000   3.689
  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   3.691
  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   3.689
  181        1.239   2.451   0.000   3.691
  182        1.239   2.451   0.000   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   2.449   0.000   3.689
  188        1.239   2.449   0.000   3.688
  189        1.239   2.452   0.000   3.691
  190        1.239   2.449   0.000   3.688
  191        1.239   2.450   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.689
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.450   0.000   3.689
  198        1.239   2.449   0.000   3.688
  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   2.449   0.000   3.689
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.689
  206        1.239   2.449   0.000   3.689
  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   2.450   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   2.450   0.000   3.689
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.689
  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   3.689
  219        1.239   2.450   0.000   3.689
  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   2.452   0.000   3.691
  224        1.239   2.452   0.000   3.691
  225        1.239   2.450   0.000   3.690
  226        1.239   2.450   0.000   3.689
  227        1.239   2.452   0.000   3.691
  228        1.239   2.451   0.000   3.691
  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   3.691
  233        1.239   2.450   0.000   3.690
  234        1.239   2.450   0.000   3.689
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.689
  237        1.239   2.450   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.690
  244        1.239   2.449   0.000   3.689
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.689
  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   3.689
  252        1.239   2.450   0.000   3.689
  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   3.689
  256        1.239   2.452   0.000   3.692
  257        1.239   2.449   0.000   3.689
  258        1.239   2.450   0.000   3.689
  259        1.239   2.452   0.000   3.691
  260        1.239   2.450   0.000   3.689
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.689
  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   3.689
  266        1.239   2.451   0.000   3.690
  267        1.239   2.449   0.000   3.689
  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   2.449   0.000   3.689
  273        1.239   2.450   0.000   3.689
  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   2.449   0.000   3.689
  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   3.689
  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   2.450   0.000   3.689
  286        1.239   2.451   0.000   3.691
  287        1.239   2.450   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   2.452   0.000   3.691
  298        1.239   2.452   0.000   3.691
  299        1.239   2.450   0.000   3.689
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.649 575.487  56.089 968.226



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1719: real time      0.1737
    FORLOC:  cpu time      0.0578: real time      0.0579
    FORNL :  cpu time      1.8984: real time      1.9091
    FORCOR:  cpu time      1.2070: real time      1.2111
    FORHAR:  cpu time      0.0718: real time      0.0720
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.31025251 eV

  energy  without entropy=    -1823.31025251  energy(sigma->0) =    -1823.31025251
 
 d Force = 0.3088451E-01[ 0.832E-02, 0.534E-01]  d Energy = 0.3115295E-01-0.268E-03
 d Force =-0.4611278E-01[-0.100E+00, 0.793E-02]  d Ewald  =-0.4616182E-01 0.490E-04


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


    POTLOK:  cpu time      1.1669: real time      1.1708


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.083993    0.038526
  FORCE total and by dimension    0.667288    0.070213
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.031153  1 .order   -0.030885   -0.053448   -0.008321
  (g-gl).g = 0.418E-01      g.g   = 0.419E-01  gl.gl    = 0.659E-01
 g(Force)  = 0.419E-01   g(Stress)= 0.000E+00 ortho     = 0.398E-03
 gamma     =   0.63450
 trial     =   1.26918
 opt step  =   1.50321  (harmonic =   1.50321) maximal distance =0.00966723
 next E    = -1823.310751   (d E  =  -0.03165)


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


    WAVPRE:  cpu time      0.0614: real time      0.1223
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135730.59 KBytes
  max/ min on nodes  :       7003.14       4282.49

    ORTHCH:  cpu time      0.7340: real time      0.7390
     LOOP+:  cpu time     35.3962: real time     35.7420


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


    POTLOK:  cpu time      0.1434: real time      0.1447
    SETDIJ:  cpu time      1.0061: real time      1.0092
     EDDAV:  cpu time      6.5323: real time      6.5886
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1400: real time      0.1407
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.8251: real time      7.8865

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.1706540E-03  (-0.5198260E-01)
 number of electron    1199.9999753 magnetization      -0.0000000
 augmentation part      -31.6727546 magnetization       0.0000025

  free energy =  -0.182331043942E+04  energy without entropy=  -0.182331043942E+04


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




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


    POTLOK:  cpu time      0.1653: real time      0.1664
    SETDIJ:  cpu time      1.0135: real time      1.0166
    EDDIAG:  cpu time      0.7520: real time      0.7570
  RMM-DIIS:  cpu time      4.0049: real time      4.0445
    ORTHCH:  cpu time      0.1599: real time      0.1609
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1348: real time      0.1355
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      6.2334: real time      6.2840

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6993486E-03  (-0.8654686E-03)
 number of electron    1199.9999753 magnetization      -0.0000000
 augmentation part      -31.6728065 magnetization       0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9761
  0.9761

  free energy =  -0.182331113877E+04  energy without entropy=  -0.182331113877E+04


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




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


    POTLOK:  cpu time      0.1435: real time      0.1446
    SETDIJ:  cpu time      1.0088: real time      1.0119
    EDDIAG:  cpu time      0.8042: real time      0.8108
  RMM-DIIS:  cpu time      3.0725: real time      3.1021
    ORTHCH:  cpu time      0.1636: real time      0.1646
       DOS:  cpu time      0.0006: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time      5.1932: real time      5.4587

 eigenvalue-minimisations  :  2903
 total energy-change (2. order) :-0.7993053E-04  (-0.1327902E-03)
 number of electron    1199.9999753 magnetization      -0.0000000
 augmentation part      -31.6728065 magnetization       0.0000016

  free energy =  -0.182331121870E+04  energy without entropy=  -0.182331121870E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.384   0.373   2.762
    2        1.005   1.386   0.374   2.765
    3        1.005   1.387   0.375   2.767
    4        1.005   1.387   0.374   2.766
    5        1.005   1.385   0.373   2.763
    6        1.005   1.384   0.373   2.762
    7        1.005   1.388   0.375   2.769
    8        1.004   1.382   0.372   2.759
    9        1.005   1.384   0.373   2.762
   10        1.005   1.384   0.373   2.762
   11        1.005   1.383   0.373   2.760
   12        1.005   1.389   0.375   2.769
   13        1.005   1.387   0.374   2.766
   14        1.005   1.384   0.373   2.761
   15        1.005   1.385   0.374   2.764
   16        1.005   1.383   0.373   2.760
   17        1.005   1.388   0.375   2.768
   18        1.005   1.387   0.375   2.767
   19        1.005   1.384   0.373   2.762
   20        1.005   1.388   0.375   2.769
   21        1.005   1.384   0.373   2.762
   22        1.005   1.387   0.374   2.766
   23        1.005   1.387   0.374   2.767
   24        1.005   1.384   0.373   2.761
   25        1.005   1.387   0.374   2.766
   26        1.005   1.383   0.372   2.760
   27        1.005   1.383   0.372   2.760
   28        1.005   1.385   0.374   2.764
   29        1.005   1.385   0.374   2.764
   30        1.005   1.388   0.375   2.768
   31        1.005   1.389   0.376   2.770
   32        1.005   1.385   0.373   2.763
   33        1.005   1.388   0.375   2.767
   34        1.005   1.389   0.375   2.770
   35        1.005   1.386   0.374   2.764
   36        1.005   1.383   0.373   2.761
   37        1.005   1.387   0.374   2.766
   38        1.006   1.391   0.376   2.773
   39        1.005   1.384   0.373   2.761
   40        1.005   1.388   0.375   2.769
   41        1.005   1.388   0.375   2.768
   42        1.004   1.382   0.372   2.758
   43        1.005   1.385   0.373   2.763
   44        1.005   1.388   0.375   2.767
   45        1.005   1.386   0.374   2.765
   46        1.006   1.390   0.376   2.771
   47        1.005   1.386   0.374   2.766
   48        1.005   1.384   0.373   2.762
   49        1.005   1.386   0.374   2.765
   50        1.005   1.388   0.375   2.768
   51        1.005   1.387   0.375   2.767
   52        1.005   1.385   0.373   2.763
   53        1.006   1.389   0.376   2.770
   54        1.005   1.385   0.373   2.763
   55        1.005   1.386   0.374   2.765
   56        1.005   1.387   0.374   2.767
   57        1.005   1.383   0.372   2.760
   58        1.005   1.387   0.374   2.767
   59        1.005   1.388   0.375   2.768
   60        1.005   1.388   0.375   2.768
   61        1.005   1.386   0.374   2.765
   62        1.005   1.384   0.373   2.762
   63        1.005   1.389   0.375   2.769
   64        1.005   1.385   0.374   2.764
   65        1.005   1.384   0.373   2.762
   66        1.006   1.391   0.376   2.774
   67        1.005   1.385   0.373   2.763
   68        1.005   1.387   0.374   2.767
   69        1.005   1.387   0.374   2.766
   70        1.005   1.384   0.373   2.761
   71        1.005   1.384   0.373   2.762
   72        1.005   1.386   0.374   2.764
   73        1.005   1.387   0.375   2.767
   74        1.005   1.387   0.374   2.767
   75        1.005   1.383   0.373   2.761
   76        1.005   1.383   0.373   2.760
   77        1.005   1.388   0.375   2.768
   78        1.005   1.388   0.375   2.768
   79        1.005   1.385   0.373   2.763
   80        1.005   1.385   0.373   2.763
   81        1.005   1.384   0.373   2.762
   82        1.005   1.386   0.374   2.764
   83        1.005   1.388   0.375   2.769
   84        1.005   1.385   0.374   2.763
   85        1.005   1.387   0.374   2.766
   86        1.005   1.388   0.375   2.768
   87        1.005   1.385   0.373   2.763
   88        1.005   1.388   0.375   2.767
   89        1.005   1.388   0.375   2.769
   90        1.005   1.386   0.374   2.765
   91        1.005   1.385   0.374   2.764
   92        1.005   1.386   0.374   2.764
   93        1.005   1.386   0.374   2.764
   94        1.005   1.385   0.374   2.764
   95        1.005   1.383   0.373   2.761
   96        1.005   1.386   0.374   2.765
   97        1.006   1.389   0.375   2.770
   98        1.005   1.387   0.375   2.767
   99        1.005   1.385   0.374   2.763
  100        1.005   1.389   0.375   2.769
  101        1.005   1.385   0.374   2.764
  102        1.005   1.385   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.385   0.373   2.763
  105        1.005   1.387   0.375   2.767
  106        1.005   1.385   0.373   2.763
  107        1.005   1.386   0.374   2.765
  108        1.005   1.385   0.373   2.763
  109        1.006   1.390   0.376   2.771
  110        1.005   1.387   0.374   2.767
  111        1.005   1.388   0.375   2.768
  112        1.005   1.387   0.374   2.766
  113        1.004   1.380   0.371   2.755
  114        1.005   1.388   0.375   2.769
  115        1.005   1.386   0.374   2.765
  116        1.004   1.381   0.372   2.758
  117        1.005   1.384   0.373   2.762
  118        1.005   1.384   0.373   2.762
  119        1.005   1.387   0.374   2.767
  120        1.006   1.390   0.376   2.771
  121        1.005   1.387   0.374   2.766
  122        1.005   1.384   0.373   2.762
  123        1.005   1.384   0.373   2.761
  124        1.005   1.384   0.373   2.762
  125        1.005   1.386   0.374   2.765
  126        1.005   1.384   0.373   2.763
  127        1.005   1.387   0.374   2.767
  128        1.005   1.384   0.373   2.761
  129        1.005   1.386   0.374   2.764
  130        1.005   1.387   0.374   2.766
  131        1.005   1.385   0.374   2.764
  132        1.005   1.387   0.375   2.767
  133        1.005   1.389   0.375   2.770
  134        1.005   1.388   0.375   2.768
  135        1.005   1.385   0.373   2.763
  136        1.005   1.385   0.373   2.763
  137        1.006   1.389   0.375   2.770
  138        1.005   1.388   0.375   2.768
  139        1.005   1.385   0.373   2.763
  140        1.006   1.390   0.376   2.771
  141        1.005   1.386   0.374   2.765
  142        1.005   1.385   0.374   2.764
  143        1.005   1.387   0.374   2.766
  144        1.005   1.389   0.375   2.770
  145        1.005   1.384   0.373   2.762
  146        1.005   1.386   0.374   2.764
  147        1.005   1.387   0.374   2.766
  148        1.005   1.388   0.375   2.769
  149        1.005   1.387   0.375   2.767
  150        1.005   1.383   0.372   2.759
  151        1.239   2.450   0.000   3.689
  152        1.239   2.451   0.000   3.691
  153        1.239   2.452   0.000   3.691
  154        1.239   2.450   0.000   3.689
  155        1.239   2.452   0.000   3.691
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.452   0.000   3.691
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.689
  164        1.239   2.451   0.000   3.691
  165        1.239   2.449   0.000   3.689
  166        1.239   2.450   0.000   3.689
  167        1.239   2.450   0.000   3.689
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.689
  170        1.239   2.450   0.000   3.689
  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   3.691
  174        1.239   2.451   0.000   3.690
  175        1.239   2.451   0.000   3.691
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.450   0.000   3.690
  179        1.239   2.450   0.000   3.689
  180        1.239   2.450   0.000   3.689
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   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   2.449   0.000   3.688
  188        1.239   2.449   0.000   3.688
  189        1.239   2.452   0.000   3.692
  190        1.239   2.449   0.000   3.689
  191        1.239   2.450   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.689
  195        1.239   2.451   0.000   3.690
  196        1.239   2.449   0.000   3.689
  197        1.239   2.450   0.000   3.689
  198        1.239   2.449   0.000   3.688
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.691
  202        1.239   2.450   0.000   3.690
  203        1.239   2.449   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   2.449   0.000   3.689
  207        1.239   2.450   0.000   3.689
  208        1.239   2.451   0.000   3.691
  209        1.239   2.450   0.000   3.690
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.449   0.000   3.689
  214        1.239   2.451   0.000   3.690
  215        1.239   2.449   0.000   3.689
  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   3.689
  219        1.239   2.450   0.000   3.689
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.452   0.000   3.691
  224        1.239   2.452   0.000   3.691
  225        1.239   2.451   0.000   3.690
  226        1.239   2.450   0.000   3.689
  227        1.239   2.452   0.000   3.691
  228        1.239   2.451   0.000   3.691
  229        1.239   2.450   0.000   3.689
  230        1.239   2.450   0.000   3.689
  231        1.239   2.451   0.000   3.690
  232        1.239   2.452   0.000   3.691
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.689
  235        1.239   2.451   0.000   3.691
  236        1.239   2.450   0.000   3.689
  237        1.239   2.450   0.000   3.689
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.450   0.000   3.689
  242        1.239   2.451   0.000   3.691
  243        1.239   2.450   0.000   3.689
  244        1.239   2.449   0.000   3.689
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.689
  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   3.691
  251        1.239   2.450   0.000   3.689
  252        1.239   2.450   0.000   3.689
  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   3.689
  256        1.239   2.453   0.000   3.692
  257        1.239   2.449   0.000   3.689
  258        1.239   2.450   0.000   3.689
  259        1.239   2.452   0.000   3.692
  260        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  266        1.239   2.451   0.000   3.691
  267        1.239   2.450   0.000   3.689
  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   2.449   0.000   3.689
  273        1.239   2.450   0.000   3.689
  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   3.689
  277        1.239   2.449   0.000   3.688
  278        1.239   2.451   0.000   3.691
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.689
  281        1.239   2.451   0.000   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   3.689
  286        1.239   2.452   0.000   3.691
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.689
  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   2.450   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   2.452   0.000   3.691
  298        1.239   2.452   0.000   3.692
  299        1.239   2.450   0.000   3.689
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.489  56.089 968.227



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -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
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   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
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   58       -0.000  -0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   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
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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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   83        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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  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        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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  125       -0.000  -0.000  -0.000  -0.000
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  132        0.000   0.000  -0.000   0.000
  133       -0.000   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
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  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
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  154        0.000  -0.000   0.000  -0.000
  155       -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
  168       -0.000   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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  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
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  184        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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  191        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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  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1316: real time      0.1323
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.7977: real time      1.8084
    FORCOR:  cpu time      1.1961: real time      1.2000
    FORHAR:  cpu time      0.0714: real time      0.0716
    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  =     -1823.31121870 eV

  energy  without entropy=    -1823.31121870  energy(sigma->0) =    -1823.31121870
 
 d Force = 0.7753477E-03[ 0.163E-04, 0.153E-02]  d Energy = 0.9661944E-03-0.191E-03
 d Force =-0.2030445E-01[-0.221E-01,-0.185E-01]  d Ewald  =-0.2030510E-01 0.651E-06


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


    POTLOK:  cpu time      1.1534: real time      1.1719


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.094449    0.044343
  FORCE total and by dimension    0.768051    0.083601
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0615: real time      0.0679
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135726.52 KBytes
  max/ min on nodes  :       7003.00       4281.70

    ORTHCH:  cpu time      0.7213: real time      0.7258
     LOOP+:  cpu time     25.2954: real time     25.7362


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1429: real time      0.1440
    SETDIJ:  cpu time      1.0083: real time      1.0113
     EDDAV:  cpu time      6.0060: real time      6.0495
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1391: real time      0.1493
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.2993: real time      7.3572

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7091883E-02  (-0.1176033E+01)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6724566 magnetization       0.0000097

  free energy =  -0.182331823066E+04  energy without entropy=  -0.182331823066E+04


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1804: real time      0.1819
    SETDIJ:  cpu time      1.0090: real time      1.0115
    EDDIAG:  cpu time      0.7523: real time      0.7570
  RMM-DIIS:  cpu time      3.5034: real time      3.5269
    ORTHCH:  cpu time      0.1672: real time      0.1683
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1408: real time      0.1416
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7565: real time      5.7907

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1441913E-01  (-0.1805461E-01)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6714665 magnetization       0.0000120

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9977
  0.9977

  free energy =  -0.182333264979E+04  energy without entropy=  -0.182333264979E+04


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1436: real time      0.1445
    SETDIJ:  cpu time      1.0148: real time      1.0175
    EDDIAG:  cpu time      0.7467: real time      0.7512
  RMM-DIIS:  cpu time      3.6455: real time      3.6698
    ORTHCH:  cpu time      0.1599: real time      0.1609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1401: real time      0.1407
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8542: real time      5.8883

 eigenvalue-minimisations  :  3537
 total energy-change (2. order) :-0.1413979E-02  (-0.2562025E-02)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6713719 magnetization       0.0000042

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2181
  1.2181  1.2181

  free energy =  -0.182333406376E+04  energy without entropy=  -0.182333406376E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1635: real time      0.1645
    SETDIJ:  cpu time      1.0209: real time      1.0236
    EDDIAG:  cpu time      0.8312: real time      0.8361
  RMM-DIIS:  cpu time      3.4692: real time      3.4979
    ORTHCH:  cpu time      0.1739: real time      0.1749
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1405: real time      0.1412
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8026: real time      5.8416

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.6116655E-03  (-0.3458460E-03)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6724930 magnetization      -0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4524
  2.2266  1.2151  0.9157

  free energy =  -0.182333345210E+04  energy without entropy=  -0.182333345210E+04


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1444: real time      0.1454
    SETDIJ:  cpu time      1.0091: real time      1.0118
    EDDIAG:  cpu time      0.7586: real time      0.7634
  RMM-DIIS:  cpu time      3.1212: real time      3.1426
    ORTHCH:  cpu time      0.1629: real time      0.1687
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.1974: real time      5.2331

 eigenvalue-minimisations  :  2922
 total energy-change (2. order) :-0.1126413E-05  (-0.1054644E-03)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6724930 magnetization      -0.0000005

  free energy =  -0.182333345323E+04  energy without entropy=  -0.182333345323E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.373   2.763
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.764
    4        1.005   1.387   0.374   2.767
    5        1.005   1.385   0.374   2.764
    6        1.005   1.386   0.374   2.766
    7        1.005   1.387   0.375   2.767
    8        1.005   1.387   0.374   2.766
    9        1.005   1.385   0.373   2.763
   10        1.005   1.385   0.373   2.763
   11        1.005   1.385   0.373   2.763
   12        1.005   1.385   0.374   2.764
   13        1.005   1.387   0.374   2.767
   14        1.005   1.385   0.373   2.763
   15        1.005   1.386   0.374   2.765
   16        1.005   1.384   0.373   2.762
   17        1.005   1.388   0.375   2.768
   18        1.005   1.387   0.374   2.767
   19        1.005   1.386   0.374   2.765
   20        1.005   1.385   0.374   2.764
   21        1.005   1.387   0.374   2.766
   22        1.005   1.388   0.375   2.768
   23        1.005   1.388   0.375   2.767
   24        1.005   1.386   0.374   2.765
   25        1.005   1.387   0.374   2.767
   26        1.005   1.385   0.373   2.763
   27        1.005   1.385   0.373   2.763
   28        1.005   1.384   0.373   2.761
   29        1.005   1.384   0.373   2.762
   30        1.005   1.385   0.373   2.763
   31        1.005   1.388   0.375   2.768
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.005   1.387   0.374   2.766
   35        1.005   1.385   0.373   2.763
   36        1.005   1.387   0.374   2.766
   37        1.005   1.386   0.374   2.765
   38        1.005   1.388   0.375   2.768
   39        1.005   1.386   0.374   2.765
   40        1.005   1.388   0.375   2.769
   41        1.005   1.386   0.374   2.766
   42        1.005   1.388   0.375   2.768
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.387   0.374   2.767
   47        1.005   1.386   0.374   2.766
   48        1.005   1.386   0.374   2.765
   49        1.005   1.387   0.374   2.766
   50        1.005   1.387   0.374   2.767
   51        1.005   1.387   0.374   2.767
   52        1.005   1.386   0.374   2.764
   53        1.005   1.387   0.375   2.767
   54        1.005   1.385   0.374   2.764
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.766
   57        1.005   1.387   0.374   2.766
   58        1.005   1.384   0.373   2.762
   59        1.005   1.385   0.373   2.763
   60        1.005   1.386   0.374   2.765
   61        1.005   1.385   0.374   2.764
   62        1.005   1.385   0.373   2.763
   63        1.005   1.385   0.374   2.764
   64        1.005   1.384   0.373   2.762
   65        1.005   1.386   0.374   2.765
   66        1.005   1.388   0.375   2.768
   67        1.005   1.384   0.373   2.761
   68        1.005   1.386   0.374   2.764
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.385   0.373   2.763
   72        1.005   1.386   0.374   2.765
   73        1.005   1.389   0.375   2.769
   74        1.005   1.388   0.375   2.768
   75        1.005   1.387   0.374   2.767
   76        1.005   1.385   0.373   2.763
   77        1.005   1.386   0.374   2.765
   78        1.005   1.385   0.374   2.764
   79        1.005   1.385   0.373   2.763
   80        1.005   1.385   0.373   2.763
   81        1.005   1.385   0.373   2.763
   82        1.005   1.386   0.374   2.765
   83        1.005   1.388   0.375   2.767
   84        1.005   1.388   0.375   2.769
   85        1.005   1.387   0.374   2.767
   86        1.005   1.387   0.374   2.767
   87        1.005   1.389   0.375   2.769
   88        1.005   1.385   0.374   2.763
   89        1.005   1.385   0.373   2.763
   90        1.005   1.385   0.373   2.763
   91        1.005   1.385   0.374   2.764
   92        1.005   1.385   0.373   2.763
   93        1.005   1.385   0.373   2.763
   94        1.005   1.386   0.374   2.765
   95        1.005   1.387   0.375   2.767
   96        1.005   1.386   0.374   2.765
   97        1.005   1.387   0.374   2.766
   98        1.005   1.387   0.374   2.766
   99        1.005   1.387   0.374   2.766
  100        1.005   1.388   0.375   2.769
  101        1.005   1.388   0.375   2.768
  102        1.005   1.387   0.375   2.767
  103        1.005   1.385   0.374   2.764
  104        1.005   1.384   0.373   2.762
  105        1.005   1.385   0.374   2.764
  106        1.005   1.385   0.373   2.763
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.389   0.375   2.769
  110        1.005   1.387   0.374   2.766
  111        1.005   1.389   0.375   2.769
  112        1.005   1.387   0.374   2.766
  113        1.005   1.385   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.764
  116        1.005   1.388   0.375   2.768
  117        1.005   1.384   0.373   2.762
  118        1.005   1.386   0.374   2.764
  119        1.005   1.386   0.374   2.764
  120        1.005   1.385   0.373   2.763
  121        1.005   1.384   0.373   2.761
  122        1.005   1.384   0.373   2.761
  123        1.005   1.384   0.373   2.762
  124        1.005   1.385   0.373   2.763
  125        1.005   1.385   0.373   2.764
  126        1.005   1.385   0.374   2.764
  127        1.005   1.387   0.374   2.766
  128        1.005   1.386   0.374   2.764
  129        1.005   1.387   0.374   2.766
  130        1.005   1.387   0.374   2.767
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.389   0.375   2.769
  134        1.005   1.386   0.374   2.765
  135        1.005   1.387   0.375   2.767
  136        1.005   1.387   0.374   2.767
  137        1.005   1.387   0.374   2.766
  138        1.006   1.390   0.376   2.771
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.764
  141        1.005   1.385   0.374   2.763
  142        1.005   1.385   0.374   2.764
  143        1.005   1.386   0.374   2.765
  144        1.005   1.385   0.374   2.764
  145        1.005   1.385   0.373   2.763
  146        1.005   1.384   0.373   2.762
  147        1.005   1.384   0.373   2.762
  148        1.005   1.388   0.375   2.768
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.450   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.450   0.000   3.689
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.691
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   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   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.691
  165        1.239   2.450   0.000   3.689
  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   2.450   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   2.452   0.000   3.691
  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   2.450   0.000   3.690
  179        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  188        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.689
  196        1.239   2.450   0.000   3.689
  197        1.239   2.450   0.000   3.689
  198        1.239   2.450   0.000   3.689
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.691
  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   2.450   0.000   3.689
  208        1.239   2.450   0.000   3.690
  209        1.239   2.450   0.000   3.690
  210        1.239   2.450   0.000   3.689
  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   3.689
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.689
  216        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  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   3.691
  225        1.239   2.451   0.000   3.690
  226        1.239   2.450   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.689
  230        1.239   2.450   0.000   3.689
  231        1.239   2.450   0.000   3.689
  232        1.239   2.452   0.000   3.691
  233        1.239   2.451   0.000   3.691
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   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   3.689
  239        1.239   2.450   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   2.450   0.000   3.689
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   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   3.689
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   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   3.689
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.689
  255        1.239   2.450   0.000   3.689
  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   2.452   0.000   3.691
  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   3.689
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.691
  267        1.239   2.450   0.000   3.689
  268        1.239   2.450   0.000   3.689
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.689
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.689
  273        1.239   2.450   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.689
  276        1.239   2.450   0.000   3.689
  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   3.689
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   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   2.450   0.000   3.689
  290        1.239   2.450   0.000   3.689
  291        1.239   2.450   0.000   3.690
  292        1.239   2.450   0.000   3.689
  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   3.689
  296        1.239   2.450   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.239   2.452   0.000   3.691
  299        1.239   2.450   0.000   3.689
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.649 575.493  56.090 968.232



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1373: real time      0.1379
    FORLOC:  cpu time      0.0583: real time      0.0584
    FORNL :  cpu time      1.8843: real time      1.8948
    FORCOR:  cpu time      1.1874: real time      1.1908
    FORHAR:  cpu time      0.0722: real time      0.0727
    MIXING:  cpu time      0.0029: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.33345323 eV

  energy  without entropy=    -1823.33345323  energy(sigma->0) =    -1823.33345323
 
 d Force = 0.2166552E-01[ 0.582E-02, 0.375E-01]  d Energy = 0.2223452E-01-0.569E-03
 d Force =-0.4756802E-01[-0.979E-01, 0.276E-02]  d Ewald  =-0.4757956E-01 0.115E-04


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


    POTLOK:  cpu time      1.1580: real time      1.1614


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.063558    0.028165
  FORCE total and by dimension    0.487833    0.061267
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.022235  1 .order   -0.021666   -0.037512   -0.005819
  (g-gl).g = 0.281E-01      g.g   = 0.285E-01  gl.gl    = 0.419E-01
 g(Force)  = 0.285E-01   g(Stress)= 0.000E+00 ortho     = 0.697E-04
 gamma     =   0.67080
 trial     =   1.31599
 opt step  =   1.55758  (harmonic =   1.55758) maximal distance =0.00776719
 next E    = -1823.333418   (d E  =  -0.02220)


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


    WAVPRE:  cpu time      0.0678: real time      0.1052
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135726.95 KBytes
  max/ min on nodes  :       7002.55       4282.41

    ORTHCH:  cpu time      0.7323: real time      0.7366
     LOOP+:  cpu time     35.2520: real time     35.5246


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1440: real time      0.1451
    SETDIJ:  cpu time      1.0066: real time      1.0092
     EDDAV:  cpu time      6.7570: real time      6.8137
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1406: real time      0.1414
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0513: real time      8.1126

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.3041697E-04  (-0.4004996E-01)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6723906 magnetization      -0.0000006

  free energy =  -0.182333348252E+04  energy without entropy=  -0.182333348252E+04


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2180: real time      0.2193
    SETDIJ:  cpu time      1.0064: real time      1.0091
    EDDIAG:  cpu time      0.7492: real time      0.7541
  RMM-DIIS:  cpu time      3.4835: real time      3.5147
    ORTHCH:  cpu time      0.1627: real time      0.1636
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1409: real time      0.1417
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7641: real time      5.8060

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5487580E-03  (-0.6663126E-03)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6724404 magnetization       0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9843
  0.9843

  free energy =  -0.182333403127E+04  energy without entropy=  -0.182333403127E+04


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1440: real time      0.1449
    SETDIJ:  cpu time      1.0056: real time      1.0102
    EDDIAG:  cpu time      0.8132: real time      0.8235
  RMM-DIIS:  cpu time      2.9698: real time      2.9913
    ORTHCH:  cpu time      0.1602: real time      0.1660
       DOS:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.0933: real time      5.1363

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.6566720E-04  (-0.1010956E-03)
 number of electron    1199.9999748 magnetization      -0.0000000
 augmentation part      -31.6724404 magnetization       0.0000015

  free energy =  -0.182333409694E+04  energy without entropy=  -0.182333409694E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.374   2.764
    2        1.005   1.386   0.374   2.765
    3        1.005   1.385   0.374   2.764
    4        1.005   1.387   0.375   2.767
    5        1.005   1.385   0.374   2.764
    6        1.005   1.387   0.374   2.766
    7        1.005   1.387   0.374   2.767
    8        1.005   1.387   0.375   2.767
    9        1.005   1.385   0.373   2.763
   10        1.005   1.385   0.373   2.763
   11        1.005   1.385   0.373   2.763
   12        1.005   1.385   0.373   2.763
   13        1.005   1.387   0.374   2.767
   14        1.005   1.385   0.373   2.764
   15        1.005   1.386   0.374   2.765
   16        1.005   1.384   0.373   2.762
   17        1.005   1.388   0.375   2.768
   18        1.005   1.387   0.374   2.766
   19        1.005   1.387   0.374   2.766
   20        1.005   1.385   0.373   2.763
   21        1.005   1.387   0.374   2.767
   22        1.005   1.388   0.375   2.768
   23        1.005   1.388   0.375   2.767
   24        1.005   1.386   0.374   2.766
   25        1.005   1.387   0.374   2.767
   26        1.005   1.385   0.374   2.764
   27        1.005   1.385   0.374   2.764
   28        1.005   1.383   0.373   2.761
   29        1.005   1.384   0.373   2.762
   30        1.005   1.384   0.373   2.762
   31        1.005   1.388   0.375   2.767
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.385   0.373   2.762
   36        1.005   1.388   0.375   2.767
   37        1.005   1.386   0.374   2.765
   38        1.005   1.387   0.374   2.767
   39        1.005   1.387   0.374   2.766
   40        1.005   1.388   0.375   2.769
   41        1.005   1.386   0.374   2.765
   42        1.006   1.389   0.375   2.770
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.764
   45        1.005   1.386   0.374   2.765
   46        1.005   1.387   0.374   2.766
   47        1.005   1.386   0.374   2.766
   48        1.005   1.387   0.374   2.766
   49        1.005   1.387   0.374   2.767
   50        1.005   1.387   0.374   2.767
   51        1.005   1.387   0.374   2.767
   52        1.005   1.386   0.374   2.765
   53        1.005   1.387   0.374   2.767
   54        1.005   1.385   0.374   2.764
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.387   0.375   2.767
   58        1.005   1.384   0.373   2.761
   59        1.005   1.384   0.373   2.762
   60        1.005   1.385   0.374   2.764
   61        1.005   1.385   0.373   2.764
   62        1.005   1.385   0.373   2.763
   63        1.005   1.385   0.373   2.763
   64        1.005   1.384   0.373   2.762
   65        1.005   1.387   0.374   2.766
   66        1.005   1.387   0.374   2.766
   67        1.005   1.384   0.373   2.761
   68        1.005   1.385   0.374   2.764
   69        1.005   1.386   0.374   2.764
   70        1.005   1.387   0.374   2.766
   71        1.005   1.385   0.374   2.764
   72        1.005   1.386   0.374   2.765
   73        1.005   1.389   0.375   2.770
   74        1.005   1.388   0.375   2.768
   75        1.005   1.388   0.375   2.768
   76        1.005   1.385   0.373   2.763
   77        1.005   1.386   0.374   2.765
   78        1.005   1.385   0.373   2.763
   79        1.005   1.385   0.373   2.763
   80        1.005   1.385   0.373   2.763
   81        1.005   1.385   0.373   2.763
   82        1.005   1.387   0.374   2.766
   83        1.005   1.387   0.374   2.767
   84        1.005   1.389   0.375   2.770
   85        1.005   1.387   0.374   2.767
   86        1.005   1.387   0.374   2.766
   87        1.006   1.389   0.375   2.770
   88        1.005   1.385   0.373   2.763
   89        1.005   1.384   0.373   2.762
   90        1.005   1.384   0.373   2.762
   91        1.005   1.385   0.374   2.764
   92        1.005   1.385   0.373   2.763
   93        1.005   1.385   0.373   2.763
   94        1.005   1.386   0.374   2.765
   95        1.005   1.388   0.375   2.768
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.766
   99        1.005   1.387   0.374   2.767
  100        1.005   1.388   0.375   2.769
  101        1.005   1.388   0.375   2.768
  102        1.005   1.388   0.375   2.767
  103        1.005   1.385   0.374   2.764
  104        1.005   1.384   0.373   2.762
  105        1.005   1.385   0.373   2.763
  106        1.005   1.385   0.373   2.763
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.766
  109        1.005   1.388   0.375   2.769
  110        1.005   1.386   0.374   2.766
  111        1.005   1.389   0.375   2.769
  112        1.005   1.387   0.374   2.766
  113        1.005   1.386   0.374   2.766
  114        1.005   1.385   0.374   2.764
  115        1.005   1.385   0.374   2.764
  116        1.005   1.389   0.375   2.770
  117        1.005   1.384   0.373   2.762
  118        1.005   1.386   0.374   2.765
  119        1.005   1.385   0.374   2.764
  120        1.005   1.384   0.373   2.762
  121        1.005   1.383   0.373   2.760
  122        1.005   1.384   0.373   2.761
  123        1.005   1.384   0.373   2.762
  124        1.005   1.385   0.373   2.763
  125        1.005   1.385   0.373   2.763
  126        1.005   1.385   0.374   2.764
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.387   0.374   2.766
  130        1.005   1.387   0.374   2.767
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.388   0.375   2.769
  134        1.005   1.386   0.374   2.765
  135        1.005   1.388   0.375   2.768
  136        1.005   1.387   0.375   2.767
  137        1.005   1.386   0.374   2.765
  138        1.006   1.390   0.376   2.771
  139        1.005   1.386   0.374   2.766
  140        1.005   1.385   0.373   2.763
  141        1.005   1.385   0.373   2.763
  142        1.005   1.385   0.374   2.764
  143        1.005   1.386   0.374   2.764
  144        1.005   1.385   0.373   2.763
  145        1.005   1.385   0.373   2.763
  146        1.005   1.384   0.373   2.762
  147        1.005   1.384   0.373   2.762
  148        1.005   1.388   0.375   2.768
  149        1.005   1.386   0.374   2.765
  150        1.005   1.388   0.375   2.767
  151        1.239   2.450   0.000   3.690
  152        1.239   2.450   0.000   3.689
  153        1.239   2.450   0.000   3.689
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.691
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   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   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.691
  165        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.452   0.000   3.691
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.689
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.450   0.000   3.690
  179        1.239   2.450   0.000   3.689
  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   2.450   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   2.451   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   2.450   0.000   3.689
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.689
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.689
  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   3.691
  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   2.450   0.000   3.689
  208        1.239   2.450   0.000   3.690
  209        1.239   2.450   0.000   3.690
  210        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  216        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  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   3.691
  225        1.239   2.451   0.000   3.691
  226        1.239   2.450   0.000   3.689
  227        1.239   2.450   0.000   3.689
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.689
  230        1.239   2.450   0.000   3.689
  231        1.239   2.450   0.000   3.689
  232        1.239   2.452   0.000   3.691
  233        1.239   2.452   0.000   3.691
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.691
  238        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.449   0.000   3.689
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   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   3.689
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.689
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.452   0.000   3.691
  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   3.689
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.691
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.689
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.689
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.689
  273        1.239   2.450   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.689
  276        1.239   2.450   0.000   3.689
  277        1.239   2.451   0.000   3.691
  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   3.689
  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   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.691
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.689
  290        1.239   2.450   0.000   3.689
  291        1.239   2.450   0.000   3.690
  292        1.239   2.450   0.000   3.689
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.449   0.000   3.689
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.239   2.452   0.000   3.691
  299        1.239   2.450   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.649 575.494  56.090 968.233



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1328: real time      0.1336
    FORLOC:  cpu time      0.0586: real time      0.0588
    FORNL :  cpu time      1.8490: real time      1.8600
    FORCOR:  cpu time      1.1903: real time      1.1943
    FORHAR:  cpu time      0.0713: real time      0.0715
    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  =     -1823.33409694 eV

  energy  without entropy=    -1823.33409694  energy(sigma->0) =    -1823.33409694
 
 d Force = 0.4982884E-03[-0.716E-04, 0.107E-02]  d Energy = 0.6437158E-03-0.145E-03
 d Force =-0.1966896E-01[-0.214E-01,-0.180E-01]  d Ewald  =-0.1966874E-01-0.216E-06


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


    POTLOK:  cpu time      1.1529: real time      1.1634


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.072735    0.032449
  FORCE total and by dimension    0.562042    0.065318
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.8505: real time     11.1695
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135725.24 KBytes
  max/ min on nodes  :       7001.68       4281.92

    ORTHCH:  cpu time      0.7297: real time      0.7343
     LOOP+:  cpu time     35.0064: real time     35.5083


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1439: real time      0.1450
    SETDIJ:  cpu time      1.0118: real time      1.0148
     EDDAV:  cpu time      6.0502: real time      6.0920
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1398: real time      0.1406
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.3489: real time      7.3956

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3300704E-02  (-0.6482792E+00)
 number of electron    1199.9999744 magnetization      -0.0000000
 augmentation part      -31.6721168 magnetization       0.0000068

  free energy =  -0.182333733198E+04  energy without entropy=  -0.182333733198E+04


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1461
    SETDIJ:  cpu time      1.0035: real time      1.0066
    EDDIAG:  cpu time      0.8089: real time      0.8160
  RMM-DIIS:  cpu time      3.4719: real time      3.4980
    ORTHCH:  cpu time      0.1587: real time      0.1598
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1403: real time      0.1411
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7318: real time      5.7709

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7894863E-02  (-0.1004768E-01)
 number of electron    1199.9999744 magnetization      -0.0000000
 augmentation part      -31.6716175 magnetization       0.0000043

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9924
  0.9924

  free energy =  -0.182334522684E+04  energy without entropy=  -0.182334522684E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1708: real time      0.1718
    SETDIJ:  cpu time      1.0130: real time      1.0161
    EDDIAG:  cpu time      0.7414: real time      0.7464
  RMM-DIIS:  cpu time      3.6816: real time      3.7084
    ORTHCH:  cpu time      0.1672: real time      0.1682
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1423: real time      0.1431
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9201: real time      5.9579

 eigenvalue-minimisations  :  3539
 total energy-change (2. order) :-0.7530606E-03  (-0.1444950E-02)
 number of electron    1199.9999744 magnetization      -0.0000000
 augmentation part      -31.6716119 magnetization       0.0000105

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2291
  1.2291  1.2291

  free energy =  -0.182334597990E+04  energy without entropy=  -0.182334597990E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0112: real time      1.0143
    EDDIAG:  cpu time      0.7835: real time      0.7889
  RMM-DIIS:  cpu time      3.4783: real time      3.5021
    ORTHCH:  cpu time      0.1615: real time      0.1624
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1415: real time      0.1424
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7277: real time      5.7629

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3651510E-03  (-0.1989377E-03)
 number of electron    1199.9999744 magnetization      -0.0000000
 augmentation part      -31.6721998 magnetization       0.0000060

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  2.2184  1.1983  0.9177

  free energy =  -0.182334561475E+04  energy without entropy=  -0.182334561475E+04


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1517: real time      0.1938
    SETDIJ:  cpu time      1.0094: real time      1.0124
    EDDIAG:  cpu time      0.7514: real time      0.7663
  RMM-DIIS:  cpu time      2.6377: real time      2.6554
    ORTHCH:  cpu time      0.1583: real time      0.1592
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7090: real time      4.7877

 eigenvalue-minimisations  :  2461
 total energy-change (2. order) :-0.2672306E-05  (-0.5987420E-04)
 number of electron    1199.9999744 magnetization      -0.0000000
 augmentation part      -31.6721998 magnetization       0.0000060

  free energy =  -0.182334561742E+04  energy without entropy=  -0.182334561742E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.374   2.764
    2        1.005   1.385   0.373   2.764
    3        1.005   1.385   0.374   2.764
    4        1.005   1.386   0.374   2.764
    5        1.005   1.387   0.375   2.767
    6        1.005   1.387   0.374   2.766
    7        1.005   1.386   0.374   2.765
    8        1.005   1.388   0.375   2.768
    9        1.005   1.388   0.375   2.768
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.385   0.373   2.763
   13        1.005   1.386   0.374   2.764
   14        1.005   1.386   0.374   2.765
   15        1.005   1.385   0.374   2.764
   16        1.005   1.387   0.374   2.766
   17        1.005   1.385   0.373   2.763
   18        1.005   1.386   0.374   2.765
   19        1.005   1.387   0.374   2.766
   20        1.005   1.385   0.373   2.763
   21        1.005   1.386   0.374   2.766
   22        1.005   1.388   0.375   2.768
   23        1.005   1.387   0.375   2.767
   24        1.005   1.388   0.375   2.768
   25        1.005   1.386   0.374   2.765
   26        1.005   1.387   0.374   2.767
   27        1.005   1.387   0.374   2.766
   28        1.005   1.385   0.374   2.764
   29        1.005   1.385   0.373   2.763
   30        1.005   1.385   0.373   2.763
   31        1.005   1.385   0.373   2.763
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.387   0.374   2.766
   35        1.005   1.387   0.374   2.766
   36        1.005   1.388   0.375   2.768
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.766
   40        1.005   1.386   0.374   2.766
   41        1.005   1.387   0.374   2.766
   42        1.005   1.388   0.375   2.768
   43        1.005   1.385   0.373   2.763
   44        1.005   1.385   0.373   2.763
   45        1.005   1.385   0.374   2.764
   46        1.005   1.384   0.373   2.761
   47        1.005   1.385   0.373   2.764
   48        1.005   1.387   0.374   2.767
   49        1.005   1.388   0.375   2.768
   50        1.005   1.387   0.374   2.767
   51        1.005   1.386   0.374   2.765
   52        1.005   1.387   0.375   2.767
   53        1.005   1.385   0.373   2.763
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.767
   56        1.005   1.386   0.374   2.765
   57        1.005   1.388   0.375   2.769
   58        1.005   1.385   0.374   2.764
   59        1.005   1.386   0.374   2.764
   60        1.005   1.384   0.373   2.762
   61        1.005   1.385   0.374   2.764
   62        1.005   1.386   0.374   2.766
   63        1.005   1.385   0.374   2.764
   64        1.005   1.384   0.373   2.762
   65        1.005   1.386   0.374   2.765
   66        1.005   1.384   0.373   2.762
   67        1.005   1.385   0.373   2.763
   68        1.005   1.385   0.373   2.763
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.384   0.373   2.762
   73        1.005   1.388   0.375   2.767
   74        1.005   1.387   0.374   2.767
   75        1.005   1.388   0.375   2.768
   76        1.005   1.387   0.374   2.766
   77        1.005   1.385   0.373   2.763
   78        1.005   1.384   0.373   2.762
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.387   0.374   2.767
   83        1.005   1.387   0.374   2.767
   84        1.005   1.387   0.374   2.767
   85        1.005   1.386   0.374   2.764
   86        1.005   1.385   0.374   2.764
   87        1.005   1.387   0.374   2.767
   88        1.005   1.385   0.373   2.763
   89        1.005   1.385   0.373   2.763
   90        1.005   1.385   0.373   2.763
   91        1.005   1.386   0.374   2.765
   92        1.005   1.385   0.374   2.764
   93        1.005   1.386   0.374   2.765
   94        1.005   1.387   0.374   2.766
   95        1.005   1.388   0.375   2.768
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.766
   99        1.005   1.386   0.374   2.766
  100        1.005   1.387   0.374   2.766
  101        1.005   1.388   0.375   2.769
  102        1.005   1.387   0.374   2.766
  103        1.005   1.385   0.373   2.763
  104        1.005   1.386   0.374   2.765
  105        1.005   1.384   0.373   2.762
  106        1.005   1.385   0.373   2.763
  107        1.005   1.386   0.374   2.765
  108        1.005   1.387   0.374   2.767
  109        1.005   1.385   0.373   2.763
  110        1.005   1.387   0.374   2.766
  111        1.005   1.387   0.374   2.767
  112        1.005   1.387   0.374   2.767
  113        1.006   1.390   0.376   2.771
  114        1.005   1.384   0.373   2.762
  115        1.005   1.388   0.375   2.768
  116        1.006   1.390   0.376   2.771
  117        1.005   1.387   0.374   2.766
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.764
  120        1.005   1.385   0.373   2.763
  121        1.005   1.384   0.373   2.761
  122        1.005   1.385   0.374   2.764
  123        1.005   1.387   0.374   2.766
  124        1.005   1.386   0.374   2.766
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.388   0.375   2.767
  129        1.005   1.387   0.374   2.767
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.385   0.374   2.764
  133        1.005   1.387   0.374   2.766
  134        1.005   1.386   0.374   2.766
  135        1.005   1.387   0.374   2.766
  136        1.005   1.387   0.375   2.767
  137        1.005   1.385   0.374   2.764
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.384   0.373   2.762
  141        1.005   1.385   0.374   2.764
  142        1.005   1.385   0.374   2.763
  143        1.005   1.386   0.374   2.765
  144        1.005   1.385   0.373   2.763
  145        1.005   1.385   0.373   2.763
  146        1.005   1.385   0.373   2.763
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   0.373   2.763
  149        1.005   1.385   0.373   2.763
  150        1.005   1.387   0.375   2.767
  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   3.689
  154        1.239   2.451   0.000   3.690
  155        1.239   2.450   0.000   3.689
  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   3.691
  160        1.239   2.450   0.000   3.690
  161        1.239   2.450   0.000   3.689
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.450   0.000   3.690
  165        1.239   2.451   0.000   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   3.691
  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   3.691
  175        1.239   2.450   0.000   3.689
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.450   0.000   3.689
  179        1.239   2.449   0.000   3.689
  180        1.239   2.450   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   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.452   0.000   3.691
  189        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.689
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.689
  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   3.691
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.452   0.000   3.691
  207        1.239   2.450   0.000   3.690
  208        1.239   2.450   0.000   3.689
  209        1.239   2.450   0.000   3.689
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  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   3.689
  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   3.689
  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   2.450   0.000   3.689
  228        1.239   2.450   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.689
  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   2.452   0.000   3.691
  235        1.239   2.451   0.000   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   3.689
  239        1.239   2.450   0.000   3.689
  240        1.239   2.450   0.000   3.689
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.689
  243        1.239   2.450   0.000   3.689
  244        1.239   2.451   0.000   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   3.689
  248        1.239   2.451   0.000   3.690
  249        1.239   2.452   0.000   3.691
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.691
  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   3.689
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.689
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.689
  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   3.689
  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   3.689
  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   3.689
  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   2.450   0.000   3.689
  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   3.691
  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   2.450   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   2.450   0.000   3.689
  291        1.239   2.450   0.000   3.689
  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   3.689
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.689
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.649 575.497  56.091 968.236



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1358: real time      0.1365
    FORLOC:  cpu time      0.0576: real time      0.0577
    FORNL :  cpu time      1.8661: real time      1.8768
    FORCOR:  cpu time      1.1865: real time      1.1899
    FORHAR:  cpu time      0.0718: real time      0.0720
    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  =     -1823.34561742 eV

  energy  without entropy=    -1823.34561742  energy(sigma->0) =    -1823.34561742
 
 d Force = 0.1120528E-01[ 0.184E-02, 0.206E-01]  d Energy = 0.1152048E-01-0.315E-03
 d Force =-0.6457992E-01[-0.835E-01,-0.457E-01]  d Ewald  =-0.6458385E-01 0.393E-05


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


    POTLOK:  cpu time      1.1608: real time      1.1649


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.057250    0.025215
  FORCE total and by dimension    0.436728    0.051867
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.011520  1 .order   -0.011205   -0.020566   -0.001844
  (g-gl).g = 0.158E-01      g.g   = 0.152E-01  gl.gl    = 0.285E-01
 g(Force)  = 0.152E-01   g(Stress)= 0.000E+00 ortho     =-0.296E-03
 gamma     =   0.55623
 trial     =   1.36431
 opt step  =   1.49871  (harmonic =   1.49871) maximal distance =0.00784468
 next E    = -1823.345393   (d E  =  -0.01130)


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


    WAVPRE:  cpu time      0.0608: real time      0.0671
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135725.78 KBytes
  max/ min on nodes  :       7002.30       4282.12

    ORTHCH:  cpu time      0.7365: real time      0.7407
     LOOP+:  cpu time     34.7568: real time     35.0287


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1435: real time      0.1447
    SETDIJ:  cpu time      1.0105: real time      1.0132
     EDDAV:  cpu time      7.2510: real time      7.3032
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1396: real time      0.1403
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.5479: real time      8.6048

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.1749513E-04  (-0.6395683E-02)
 number of electron    1199.9999744 magnetization      -0.0000000
 augmentation part      -31.6721412 magnetization       0.0000016

  free energy =  -0.182334563225E+04  energy without entropy=  -0.182334563225E+04


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1667
    SETDIJ:  cpu time      1.0210: real time      1.0240
    EDDIAG:  cpu time      0.7508: real time      0.7557
  RMM-DIIS:  cpu time      3.1053: real time      3.1271
    ORTHCH:  cpu time      0.1663: real time      0.1672
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.1914: real time      5.2414

 eigenvalue-minimisations  :  2902
 total energy-change (2. order) :-0.9728846E-04  (-0.1155723E-03)
 number of electron    1199.9999744 magnetization      -0.0000000
 augmentation part      -31.6721412 magnetization       0.0000016

  free energy =  -0.182334572953E+04  energy without entropy=  -0.182334572953E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.374   2.764
    2        1.005   1.385   0.373   2.763
    3        1.005   1.385   0.374   2.764
    4        1.005   1.386   0.374   2.764
    5        1.005   1.388   0.375   2.767
    6        1.005   1.387   0.374   2.766
    7        1.005   1.386   0.374   2.765
    8        1.005   1.388   0.375   2.768
    9        1.005   1.388   0.375   2.768
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.385   0.373   2.763
   13        1.005   1.386   0.374   2.764
   14        1.005   1.386   0.374   2.765
   15        1.005   1.385   0.374   2.764
   16        1.005   1.387   0.374   2.767
   17        1.005   1.385   0.373   2.763
   18        1.005   1.386   0.374   2.765
   19        1.005   1.387   0.374   2.766
   20        1.005   1.385   0.373   2.763
   21        1.005   1.386   0.374   2.765
   22        1.005   1.388   0.375   2.768
   23        1.005   1.387   0.375   2.767
   24        1.005   1.388   0.375   2.768
   25        1.005   1.386   0.374   2.765
   26        1.005   1.387   0.375   2.767
   27        1.005   1.387   0.374   2.766
   28        1.005   1.386   0.374   2.764
   29        1.005   1.385   0.373   2.763
   30        1.005   1.385   0.373   2.763
   31        1.005   1.384   0.373   2.762
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.387   0.374   2.766
   35        1.005   1.387   0.374   2.767
   36        1.005   1.388   0.375   2.768
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.764
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.387   0.374   2.766
   42        1.005   1.388   0.375   2.768
   43        1.005   1.385   0.373   2.763
   44        1.005   1.385   0.373   2.763
   45        1.005   1.385   0.374   2.764
   46        1.005   1.384   0.373   2.761
   47        1.005   1.385   0.373   2.763
   48        1.005   1.387   0.374   2.767
   49        1.005   1.388   0.375   2.768
   50        1.005   1.387   0.374   2.767
   51        1.005   1.386   0.374   2.764
   52        1.005   1.388   0.375   2.767
   53        1.005   1.385   0.373   2.763
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.767
   56        1.005   1.386   0.374   2.765
   57        1.005   1.388   0.375   2.769
   58        1.005   1.385   0.374   2.764
   59        1.005   1.386   0.374   2.764
   60        1.005   1.384   0.373   2.762
   61        1.005   1.385   0.374   2.764
   62        1.005   1.387   0.374   2.766
   63        1.005   1.386   0.374   2.764
   64        1.005   1.384   0.373   2.762
   65        1.005   1.386   0.374   2.765
   66        1.005   1.384   0.373   2.762
   67        1.005   1.385   0.374   2.764
   68        1.005   1.385   0.373   2.763
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.384   0.373   2.761
   73        1.005   1.387   0.375   2.767
   74        1.005   1.387   0.374   2.767
   75        1.005   1.388   0.375   2.768
   76        1.005   1.387   0.374   2.767
   77        1.005   1.385   0.373   2.763
   78        1.005   1.384   0.373   2.761
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.387   0.374   2.767
   83        1.005   1.387   0.374   2.767
   84        1.005   1.387   0.374   2.766
   85        1.005   1.385   0.374   2.764
   86        1.005   1.385   0.374   2.764
   87        1.005   1.387   0.374   2.767
   88        1.005   1.385   0.373   2.763
   89        1.005   1.385   0.374   2.764
   90        1.005   1.385   0.374   2.764
   91        1.005   1.386   0.374   2.765
   92        1.005   1.385   0.374   2.764
   93        1.005   1.386   0.374   2.765
   94        1.005   1.387   0.374   2.766
   95        1.005   1.388   0.375   2.768
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.766
   99        1.005   1.386   0.374   2.766
  100        1.005   1.387   0.374   2.766
  101        1.005   1.388   0.375   2.769
  102        1.005   1.387   0.374   2.766
  103        1.005   1.385   0.373   2.763
  104        1.005   1.386   0.374   2.765
  105        1.005   1.384   0.373   2.762
  106        1.005   1.385   0.374   2.763
  107        1.005   1.386   0.374   2.765
  108        1.005   1.387   0.374   2.767
  109        1.005   1.385   0.373   2.763
  110        1.005   1.387   0.374   2.766
  111        1.005   1.387   0.374   2.766
  112        1.005   1.387   0.374   2.767
  113        1.006   1.390   0.376   2.772
  114        1.005   1.384   0.373   2.762
  115        1.005   1.388   0.375   2.769
  116        1.006   1.390   0.376   2.771
  117        1.005   1.387   0.374   2.766
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.764
  120        1.005   1.385   0.373   2.763
  121        1.005   1.384   0.373   2.761
  122        1.005   1.385   0.374   2.764
  123        1.005   1.387   0.374   2.767
  124        1.005   1.387   0.374   2.766
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.766
  127        1.005   1.386   0.374   2.765
  128        1.005   1.388   0.375   2.768
  129        1.005   1.387   0.374   2.767
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.385   0.374   2.764
  133        1.005   1.387   0.374   2.766
  134        1.005   1.386   0.374   2.766
  135        1.005   1.387   0.374   2.766
  136        1.005   1.387   0.375   2.767
  137        1.005   1.385   0.374   2.764
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.764
  140        1.005   1.384   0.373   2.762
  141        1.005   1.386   0.374   2.764
  142        1.005   1.385   0.374   2.763
  143        1.005   1.386   0.374   2.765
  144        1.005   1.385   0.373   2.763
  145        1.005   1.385   0.373   2.763
  146        1.005   1.385   0.373   2.763
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   0.373   2.763
  149        1.005   1.385   0.373   2.763
  150        1.005   1.387   0.375   2.767
  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   3.689
  154        1.239   2.451   0.000   3.690
  155        1.239   2.450   0.000   3.689
  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   3.689
  159        1.239   2.451   0.000   3.691
  160        1.239   2.450   0.000   3.690
  161        1.239   2.450   0.000   3.689
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.450   0.000   3.689
  165        1.239   2.451   0.000   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   2.452   0.000   3.691
  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   3.691
  175        1.239   2.450   0.000   3.689
  176        1.239   2.450   0.000   3.690
  177        1.239   2.451   0.000   3.691
  178        1.239   2.449   0.000   3.689
  179        1.239   2.449   0.000   3.689
  180        1.239   2.450   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   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.452   0.000   3.691
  189        1.239   2.449   0.000   3.689
  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   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.689
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.689
  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   3.689
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.452   0.000   3.691
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.452   0.000   3.691
  207        1.239   2.450   0.000   3.690
  208        1.239   2.450   0.000   3.689
  209        1.239   2.450   0.000   3.689
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  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   3.689
  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   3.689
  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   2.450   0.000   3.689
  228        1.239   2.450   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.689
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.452   0.000   3.691
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.691
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.689
  239        1.239   2.450   0.000   3.689
  240        1.239   2.449   0.000   3.689
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.689
  243        1.239   2.450   0.000   3.689
  244        1.239   2.451   0.000   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   2.452   0.000   3.691
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.691
  252        1.239   2.451   0.000   3.691
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.689
  255        1.239   2.450   0.000   3.690
  256        1.239   2.450   0.000   3.689
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.689
  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   3.689
  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   3.689
  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   3.689
  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   2.450   0.000   3.689
  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   3.691
  278        1.239   2.450   0.000   3.689
  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   3.689
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   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   2.450   0.000   3.689
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.689
  294        1.239   2.450   0.000   3.689
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.689
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        336.649 575.497  56.091 968.237



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1373: real time      0.1381
    FORLOC:  cpu time      0.0578: real time      0.0579
    FORNL :  cpu time      1.8960: real time      1.9065
    FORCOR:  cpu time      1.1899: real time      1.1937
    FORHAR:  cpu time      0.0710: real time      0.0713
    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  =     -1823.34572953 eV

  energy  without entropy=    -1823.34572953  energy(sigma->0) =    -1823.34572953
 
 d Force = 0.5839880E-04[-0.649E-04, 0.182E-03]  d Energy = 0.1121113E-03-0.537E-04
 d Force =-0.8410028E-02[-0.859E-02,-0.823E-02]  d Ewald  =-0.8409183E-02-0.846E-06


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


    POTLOK:  cpu time      1.1636: real time      1.1673


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.057028    0.027210
  FORCE total and by dimension    0.471290    0.053632
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.0939
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135720.70 KBytes
  max/ min on nodes  :       7002.09       4281.29

    ORTHCH:  cpu time      0.7349: real time      0.7395
     LOOP+:  cpu time     19.0926: real time     19.2604


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1428: real time      0.1440
    SETDIJ:  cpu time      1.0139: real time      1.0169
     EDDAV:  cpu time      5.9504: real time      6.0020
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1589: real time      0.1597
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      7.2725: real time      7.3293

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2177039E-02  (-0.5249395E+00)
 number of electron    1199.9999742 magnetization      -0.0000000
 augmentation part      -31.6718875 magnetization      -0.0000125

  free energy =  -0.182334780929E+04  energy without entropy=  -0.182334780929E+04


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1691: real time      0.1711
    SETDIJ:  cpu time      1.0069: real time      1.0097
    EDDIAG:  cpu time      0.7506: real time      0.7555
  RMM-DIIS:  cpu time      3.4792: real time      3.5053
    ORTHCH:  cpu time      0.1594: real time      0.1604
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1400: real time      0.1408
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7091: real time      5.7466

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6466444E-02  (-0.8146089E-02)
 number of electron    1199.9999742 magnetization      -0.0000000
 augmentation part      -31.6715330 magnetization      -0.0000027

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9868
  0.9868

  free energy =  -0.182335427573E+04  energy without entropy=  -0.182335427573E+04


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1443: real time      0.1453
    SETDIJ:  cpu time      1.0094: real time      1.0121
    EDDIAG:  cpu time      0.7825: real time      0.7891
  RMM-DIIS:  cpu time      3.6296: real time      3.6610
    ORTHCH:  cpu time      0.1585: real time      0.1595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1404: real time      0.1411
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8685: real time      5.9119

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.6359432E-03  (-0.1169256E-02)
 number of electron    1199.9999742 magnetization      -0.0000000
 augmentation part      -31.6715224 magnetization       0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2152
  1.2152  1.2152

  free energy =  -0.182335491167E+04  energy without entropy=  -0.182335491167E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1712: real time      0.1723
    SETDIJ:  cpu time      1.0118: real time      1.0146
    EDDIAG:  cpu time      0.7539: real time      0.7588
  RMM-DIIS:  cpu time      3.5250: real time      3.5496
    ORTHCH:  cpu time      0.1653: real time      0.1663
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1413: real time      0.1420
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7722: real time      5.8073

 eigenvalue-minimisations  :  3369
 total energy-change (2. order) : 0.2923365E-03  (-0.1596856E-03)
 number of electron    1199.9999742 magnetization      -0.0000000
 augmentation part      -31.6720188 magnetization       0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4515
  2.2301  1.2131  0.9112

  free energy =  -0.182335461934E+04  energy without entropy=  -0.182335461934E+04


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1511
    SETDIJ:  cpu time      1.0137: real time      1.0165
    EDDIAG:  cpu time      0.8240: real time      0.8289
  RMM-DIIS:  cpu time      2.5940: real time      2.6122
    ORTHCH:  cpu time      0.1588: real time      0.1597
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.7412: real time      4.7689

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1062217E-06  (-0.4940716E-04)
 number of electron    1199.9999742 magnetization      -0.0000000
 augmentation part      -31.6720188 magnetization       0.0000009

  free energy =  -0.182335461923E+04  energy without entropy=  -0.182335461923E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.767
    2        1.005   1.386   0.374   2.764
    3        1.005   1.387   0.374   2.766
    4        1.005   1.384   0.373   2.762
    5        1.005   1.387   0.374   2.766
    6        1.005   1.387   0.374   2.766
    7        1.005   1.385   0.373   2.763
    8        1.005   1.387   0.374   2.766
    9        1.005   1.388   0.375   2.768
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.385   0.373   2.763
   13        1.005   1.385   0.373   2.762
   14        1.005   1.386   0.374   2.765
   15        1.005   1.385   0.373   2.763
   16        1.005   1.388   0.375   2.768
   17        1.005   1.384   0.373   2.762
   18        1.005   1.385   0.373   2.763
   19        1.005   1.388   0.375   2.768
   20        1.005   1.386   0.374   2.764
   21        1.005   1.387   0.374   2.766
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.389   0.375   2.769
   25        1.005   1.385   0.373   2.763
   26        1.005   1.388   0.375   2.768
   27        1.005   1.387   0.374   2.767
   28        1.005   1.386   0.374   2.765
   29        1.005   1.385   0.374   2.764
   30        1.005   1.385   0.373   2.763
   31        1.005   1.384   0.373   2.762
   32        1.005   1.386   0.374   2.765
   33        1.005   1.387   0.374   2.767
   34        1.005   1.387   0.374   2.766
   35        1.005   1.387   0.374   2.766
   36        1.005   1.388   0.375   2.768
   37        1.005   1.388   0.375   2.768
   38        1.005   1.385   0.373   2.763
   39        1.005   1.387   0.374   2.766
   40        1.005   1.386   0.374   2.765
   41        1.005   1.385   0.374   2.764
   42        1.005   1.386   0.374   2.765
   43        1.005   1.385   0.374   2.764
   44        1.005   1.385   0.373   2.764
   45        1.005   1.386   0.374   2.765
   46        1.005   1.384   0.373   2.761
   47        1.005   1.386   0.374   2.766
   48        1.005   1.386   0.374   2.765
   49        1.005   1.385   0.373   2.763
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.766
   52        1.005   1.388   0.375   2.767
   53        1.005   1.385   0.373   2.763
   54        1.005   1.387   0.374   2.766
   55        1.005   1.387   0.375   2.767
   56        1.005   1.386   0.374   2.765
   57        1.005   1.387   0.375   2.767
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.764
   61        1.005   1.386   0.374   2.765
   62        1.005   1.387   0.374   2.766
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.765
   66        1.005   1.385   0.373   2.763
   67        1.005   1.387   0.374   2.767
   68        1.005   1.385   0.373   2.763
   69        1.005   1.385   0.373   2.763
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.385   0.374   2.764
   73        1.005   1.384   0.373   2.762
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.767
   76        1.005   1.388   0.375   2.768
   77        1.005   1.385   0.373   2.763
   78        1.005   1.386   0.374   2.765
   79        1.005   1.388   0.375   2.768
   80        1.005   1.386   0.374   2.765
   81        1.005   1.387   0.374   2.766
   82        1.005   1.387   0.374   2.766
   83        1.005   1.385   0.373   2.763
   84        1.005   1.386   0.374   2.766
   85        1.005   1.385   0.374   2.764
   86        1.005   1.385   0.373   2.764
   87        1.005   1.385   0.374   2.764
   88        1.005   1.385   0.373   2.763
   89        1.005   1.385   0.373   2.763
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.764
   92        1.005   1.385   0.374   2.764
   93        1.005   1.386   0.374   2.764
   94        1.005   1.387   0.374   2.766
   95        1.005   1.387   0.374   2.767
   96        1.005   1.387   0.374   2.766
   97        1.005   1.388   0.375   2.767
   98        1.005   1.388   0.375   2.768
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.387   0.374   2.766
  102        1.005   1.387   0.374   2.766
  103        1.005   1.385   0.374   2.764
  104        1.005   1.386   0.374   2.764
  105        1.005   1.386   0.374   2.764
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.764
  108        1.005   1.386   0.374   2.766
  109        1.005   1.384   0.373   2.762
  110        1.005   1.386   0.374   2.765
  111        1.005   1.385   0.374   2.764
  112        1.005   1.387   0.374   2.767
  113        1.005   1.389   0.375   2.770
  114        1.005   1.385   0.374   2.764
  115        1.005   1.388   0.375   2.769
  116        1.005   1.388   0.375   2.768
  117        1.005   1.387   0.374   2.767
  118        1.005   1.386   0.374   2.766
  119        1.005   1.386   0.374   2.765
  120        1.005   1.387   0.374   2.766
  121        1.005   1.386   0.374   2.764
  122        1.005   1.385   0.373   2.763
  123        1.005   1.388   0.375   2.767
  124        1.005   1.387   0.374   2.766
  125        1.005   1.386   0.374   2.764
  126        1.005   1.387   0.374   2.766
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.385   0.373   2.763
  130        1.005   1.386   0.374   2.766
  131        1.005   1.388   0.375   2.768
  132        1.005   1.386   0.374   2.765
  133        1.005   1.385   0.373   2.763
  134        1.005   1.387   0.374   2.766
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.385   0.374   2.764
  138        1.005   1.385   0.373   2.763
  139        1.005   1.386   0.374   2.766
  140        1.005   1.385   0.373   2.764
  141        1.005   1.387   0.374   2.766
  142        1.005   1.385   0.374   2.764
  143        1.005   1.385   0.373   2.764
  144        1.005   1.387   0.374   2.766
  145        1.005   1.387   0.374   2.766
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.764
  148        1.005   1.386   0.374   2.764
  149        1.005   1.384   0.373   2.762
  150        1.005   1.387   0.374   2.767
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   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   3.689
  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   2.450   0.000   3.689
  161        1.239   2.450   0.000   3.689
  162        1.239   2.450   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.450   0.000   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   2.451   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   2.450   0.000   3.689
  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   2.450   0.000   3.689
  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   3.691
  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   3.691
  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   2.450   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   3.689
  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   3.689
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.691
  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   2.450   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   2.450   0.000   3.689
  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   2.450   0.000   3.689
  225        1.239   2.450   0.000   3.690
  226        1.239   2.452   0.000   3.691
  227        1.239   2.450   0.000   3.689
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   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   2.450   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   2.450   0.000   3.690
  243        1.239   2.450   0.000   3.689
  244        1.239   2.450   0.000   3.689
  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   3.691
  250        1.239   2.450   0.000   3.689
  251        1.239   2.451   0.000   3.691
  252        1.239   2.451   0.000   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   3.689
  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   3.689
  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   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.689
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   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   2.450   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   2.450   0.000   3.690
  287        1.239   2.450   0.000   3.689
  288        1.239   2.450   0.000   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   2.450   0.000   3.689
  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   2.450   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.499  56.091 968.239



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1363: real time      0.1370
    FORLOC:  cpu time      0.0581: real time      0.0583
    FORNL :  cpu time      1.8681: real time      1.8791
    FORCOR:  cpu time      1.1805: real time      1.1936
    FORHAR:  cpu time      0.0713: real time      0.0715
    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  =     -1823.35461923 eV

  energy  without entropy=    -1823.35461923  energy(sigma->0) =    -1823.35461923
 
 d Force = 0.8407432E-02[ 0.238E-02, 0.144E-01]  d Energy = 0.8889695E-02-0.482E-03
 d Force =-0.2611725E-01[-0.367E-01,-0.155E-01]  d Ewald  =-0.2611906E-01 0.180E-05


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


    POTLOK:  cpu time      1.1681: real time      1.1717


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.047602    0.020382
  FORCE total and by dimension    0.353029    0.041103
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.008890  1 .order   -0.008407   -0.014435   -0.002380
  (g-gl).g = 0.107E-01      g.g   = 0.107E-01  gl.gl    = 0.152E-01
 g(Force)  = 0.107E-01   g(Stress)= 0.000E+00 ortho     =-0.483E-03
 gamma     =   0.70244
 trial     =   1.39119
 opt step  =   1.66579  (harmonic =   1.66579) maximal distance =0.00845506
 next E    = -1823.354372   (d E  =  -0.00864)


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


    WAVPRE:  cpu time      0.0608: real time      0.0931
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135719.20 KBytes
  max/ min on nodes  :       7001.69       4280.94

    ORTHCH:  cpu time      0.7349: real time      0.7395
     LOOP+:  cpu time     34.6855: real time     34.9690


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1432: real time      0.1443
    SETDIJ:  cpu time      1.0138: real time      1.0165
     EDDAV:  cpu time      6.5330: real time      6.5790
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1410: real time      0.1416
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.8341: real time      7.8847

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) : 0.3918263E-04  (-0.2063061E-01)
 number of electron    1199.9999741 magnetization      -0.0000000
 augmentation part      -31.6719343 magnetization      -0.0000007

  free energy =  -0.182335458015E+04  energy without entropy=  -0.182335458015E+04


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1438: real time      0.1448
    SETDIJ:  cpu time      1.0196: real time      1.0224
    EDDIAG:  cpu time      0.7646: real time      0.7691
  RMM-DIIS:  cpu time      3.5329: real time      3.5602
    ORTHCH:  cpu time      0.1591: real time      0.1602
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1413: real time      0.1419
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7646: real time      5.8021

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.2782867E-03  (-0.3399088E-03)
 number of electron    1199.9999741 magnetization      -0.0000000
 augmentation part      -31.6719745 magnetization       0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9763
  0.9763

  free energy =  -0.182335485844E+04  energy without entropy=  -0.182335485844E+04


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1428: real time      0.1438
    SETDIJ:  cpu time      1.0090: real time      1.0119
    EDDIAG:  cpu time      0.7429: real time      0.7482
  RMM-DIIS:  cpu time      2.6568: real time      2.6756
    ORTHCH:  cpu time      0.1592: real time      0.1604
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7113: real time      4.7405

 eigenvalue-minimisations  :  2471
 total energy-change (2. order) :-0.2985120E-04  (-0.4876150E-04)
 number of electron    1199.9999741 magnetization      -0.0000000
 augmentation part      -31.6719745 magnetization       0.0000010

  free energy =  -0.182335488829E+04  energy without entropy=  -0.182335488829E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.388   0.375   2.767
    2        1.005   1.386   0.374   2.765
    3        1.005   1.387   0.374   2.767
    4        1.005   1.384   0.373   2.762
    5        1.005   1.387   0.374   2.766
    6        1.005   1.386   0.374   2.766
    7        1.005   1.385   0.373   2.763
    8        1.005   1.386   0.374   2.765
    9        1.005   1.388   0.375   2.768
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.385   0.373   2.763
   13        1.005   1.384   0.373   2.762
   14        1.005   1.386   0.374   2.765
   15        1.005   1.385   0.373   2.763
   16        1.005   1.388   0.375   2.768
   17        1.005   1.384   0.373   2.762
   18        1.005   1.385   0.373   2.763
   19        1.005   1.388   0.375   2.769
   20        1.005   1.386   0.374   2.765
   21        1.005   1.387   0.374   2.766
   22        1.005   1.385   0.374   2.764
   23        1.005   1.386   0.374   2.765
   24        1.005   1.389   0.375   2.769
   25        1.005   1.385   0.373   2.763
   26        1.005   1.388   0.375   2.768
   27        1.005   1.387   0.374   2.767
   28        1.005   1.386   0.374   2.765
   29        1.005   1.385   0.374   2.764
   30        1.005   1.385   0.373   2.763
   31        1.005   1.384   0.373   2.761
   32        1.005   1.386   0.374   2.765
   33        1.005   1.387   0.375   2.767
   34        1.005   1.387   0.374   2.766
   35        1.005   1.387   0.374   2.766
   36        1.005   1.388   0.375   2.768
   37        1.005   1.388   0.375   2.769
   38        1.005   1.385   0.373   2.763
   39        1.005   1.387   0.374   2.767
   40        1.005   1.386   0.374   2.765
   41        1.005   1.385   0.374   2.764
   42        1.005   1.386   0.374   2.765
   43        1.005   1.385   0.374   2.764
   44        1.005   1.385   0.373   2.764
   45        1.005   1.386   0.374   2.765
   46        1.005   1.384   0.373   2.762
   47        1.005   1.387   0.374   2.766
   48        1.005   1.386   0.374   2.764
   49        1.005   1.384   0.373   2.762
   50        1.005   1.386   0.374   2.764
   51        1.005   1.387   0.374   2.766
   52        1.005   1.388   0.375   2.767
   53        1.005   1.385   0.373   2.763
   54        1.005   1.387   0.374   2.767
   55        1.005   1.387   0.375   2.767
   56        1.005   1.386   0.374   2.765
   57        1.005   1.387   0.374   2.767
   58        1.005   1.386   0.374   2.766
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.374   2.766
   62        1.005   1.387   0.374   2.766
   63        1.005   1.386   0.374   2.765
   64        1.005   1.387   0.374   2.766
   65        1.005   1.386   0.374   2.764
   66        1.005   1.385   0.373   2.763
   67        1.005   1.388   0.375   2.768
   68        1.005   1.385   0.373   2.763
   69        1.005   1.385   0.373   2.763
   70        1.005   1.386   0.374   2.764
   71        1.005   1.386   0.374   2.765
   72        1.005   1.385   0.374   2.764
   73        1.005   1.384   0.373   2.761
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.767
   76        1.005   1.388   0.375   2.768
   77        1.005   1.385   0.373   2.764
   78        1.005   1.386   0.374   2.765
   79        1.005   1.388   0.375   2.769
   80        1.005   1.386   0.374   2.765
   81        1.005   1.387   0.374   2.767
   82        1.005   1.386   0.374   2.765
   83        1.005   1.384   0.373   2.762
   84        1.005   1.386   0.374   2.765
   85        1.005   1.385   0.374   2.764
   86        1.005   1.385   0.373   2.763
   87        1.005   1.385   0.373   2.763
   88        1.005   1.385   0.373   2.763
   89        1.005   1.385   0.373   2.763
   90        1.005   1.386   0.374   2.765
   91        1.005   1.385   0.374   2.764
   92        1.005   1.385   0.374   2.764
   93        1.005   1.386   0.374   2.764
   94        1.005   1.387   0.374   2.766
   95        1.005   1.387   0.374   2.767
   96        1.005   1.387   0.374   2.766
   97        1.005   1.388   0.375   2.768
   98        1.005   1.389   0.375   2.769
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.387   0.374   2.766
  102        1.005   1.387   0.374   2.766
  103        1.005   1.385   0.374   2.764
  104        1.005   1.386   0.374   2.764
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.385   0.374   2.764
  108        1.005   1.386   0.374   2.765
  109        1.005   1.384   0.373   2.762
  110        1.005   1.386   0.374   2.765
  111        1.005   1.385   0.373   2.763
  112        1.005   1.387   0.374   2.767
  113        1.005   1.389   0.375   2.770
  114        1.005   1.386   0.374   2.764
  115        1.005   1.388   0.375   2.768
  116        1.005   1.387   0.375   2.767
  117        1.005   1.387   0.374   2.767
  118        1.005   1.387   0.374   2.766
  119        1.005   1.386   0.374   2.765
  120        1.005   1.387   0.374   2.767
  121        1.005   1.386   0.374   2.765
  122        1.005   1.385   0.373   2.763
  123        1.005   1.388   0.375   2.768
  124        1.005   1.387   0.374   2.766
  125        1.005   1.386   0.374   2.764
  126        1.005   1.387   0.374   2.766
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.764
  129        1.005   1.385   0.373   2.763
  130        1.005   1.387   0.374   2.766
  131        1.005   1.388   0.375   2.768
  132        1.005   1.386   0.374   2.766
  133        1.005   1.384   0.373   2.762
  134        1.005   1.387   0.374   2.767
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.764
  137        1.005   1.385   0.373   2.764
  138        1.005   1.385   0.373   2.763
  139        1.005   1.387   0.374   2.766
  140        1.005   1.385   0.374   2.764
  141        1.005   1.387   0.374   2.766
  142        1.005   1.386   0.374   2.764
  143        1.005   1.385   0.373   2.763
  144        1.005   1.387   0.374   2.767
  145        1.005   1.387   0.374   2.767
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.386   0.374   2.765
  149        1.005   1.384   0.373   2.762
  150        1.005   1.387   0.374   2.767
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   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   3.689
  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   2.450   0.000   3.689
  161        1.239   2.450   0.000   3.689
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.450   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   2.450   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   2.451   0.000   3.691
  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   2.450   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.450   0.000   3.689
  181        1.239   2.450   0.000   3.689
  182        1.239   2.450   0.000   3.689
  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   3.691
  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   3.691
  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   2.450   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   3.689
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.689
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.689
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.691
  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   2.450   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   2.450   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   2.450   0.000   3.689
  225        1.239   2.450   0.000   3.690
  226        1.239   2.452   0.000   3.691
  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   2.450   0.000   3.689
  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   3.689
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.689
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   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   2.450   0.000   3.690
  244        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.689
  251        1.239   2.451   0.000   3.691
  252        1.239   2.451   0.000   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   3.689
  258        1.239   2.450   0.000   3.690
  259        1.239   2.449   0.000   3.689
  260        1.239   2.451   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   2.450   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   2.450   0.000   3.689
  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   2.450   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   2.450   0.000   3.689
  287        1.239   2.450   0.000   3.689
  288        1.239   2.450   0.000   3.689
  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   2.450   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   2.450   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.499  56.092 968.239



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1323: real time      0.1331
    FORLOC:  cpu time      0.0582: real time      0.0584
    FORNL :  cpu time      1.8687: real time      1.8798
    FORCOR:  cpu time      1.1942: real time      1.1979
    FORHAR:  cpu time      0.0721: real time      0.0723
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.35488829 eV

  energy  without entropy=    -1823.35488829  energy(sigma->0) =    -1823.35488829
 
 d Force = 0.1885761E-03[-0.926E-04, 0.470E-03]  d Energy = 0.2690615E-03-0.805E-04
 d Force =-0.7658218E-02[-0.807E-02,-0.725E-02]  d Ewald  =-0.7659688E-02 0.147E-05


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


    POTLOK:  cpu time      1.1600: real time      1.1635


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.056109    0.023767
  FORCE total and by dimension    0.411656    0.049342
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.0661
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135720.54 KBytes
  max/ min on nodes  :       7002.74       4279.97

    ORTHCH:  cpu time      0.7381: real time      0.7423
     LOOP+:  cpu time     23.6371: real time     23.8082


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1447: real time      0.1457
    SETDIJ:  cpu time      1.0112: real time      1.0138
     EDDAV:  cpu time      5.9619: real time      6.0105
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1411: real time      0.1418
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2619: real time      7.3150

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.6069291E-03  (-0.4818564E+00)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6718533 magnetization      -0.0000176

  free energy =  -0.182335425151E+04  energy without entropy=  -0.182335425151E+04


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1441: real time      0.1451
    SETDIJ:  cpu time      1.0229: real time      1.0257
    EDDIAG:  cpu time      0.8048: real time      0.8097
  RMM-DIIS:  cpu time      3.4911: real time      3.5213
    ORTHCH:  cpu time      0.1682: real time      0.1691
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1408: real time      0.1415
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7751: real time      5.8155

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5829240E-02  (-0.7423194E-02)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6715205 magnetization      -0.0000108

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9975
  0.9975

  free energy =  -0.182336008075E+04  energy without entropy=  -0.182336008075E+04


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1606: real time      0.1621
    SETDIJ:  cpu time      1.0119: real time      1.0151
    EDDIAG:  cpu time      0.7454: real time      0.7504
  RMM-DIIS:  cpu time      3.6838: real time      3.7178
    ORTHCH:  cpu time      0.1739: real time      0.1749
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1408: real time      0.1415
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.9195: real time      5.9650

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.5357931E-03  (-0.1068351E-02)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6714916 magnetization      -0.0000033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2276
  1.2276  1.2276

  free energy =  -0.182336061654E+04  energy without entropy=  -0.182336061654E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1460
    SETDIJ:  cpu time      1.0001: real time      1.0032
    EDDIAG:  cpu time      0.7428: real time      0.7479
  RMM-DIIS:  cpu time      3.4633: real time      3.4952
    ORTHCH:  cpu time      0.1631: real time      0.1642
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1401: real time      0.1408
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6579: real time      5.7009

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.2846281E-03  (-0.1475606E-03)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6719752 magnetization      -0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4606
  2.2549  1.2094  0.9176

  free energy =  -0.182336033192E+04  energy without entropy=  -0.182336033192E+04


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1833: real time      0.1876
    SETDIJ:  cpu time      0.9942: real time      1.0244
    EDDIAG:  cpu time      0.7562: real time      0.7612
  RMM-DIIS:  cpu time      2.6035: real time      2.6224
    ORTHCH:  cpu time      0.1727: real time      0.1738
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7108: real time      4.7703

 eigenvalue-minimisations  :  2380
 total energy-change (2. order) : 0.9968135E-06  (-0.4651150E-04)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6719752 magnetization      -0.0000011

  free energy =  -0.182336033092E+04  energy without entropy=  -0.182336033092E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.388   0.375   2.767
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.767
    4        1.005   1.385   0.374   2.764
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.385   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.384   0.373   2.762
   10        1.005   1.386   0.374   2.765
   11        1.005   1.387   0.374   2.766
   12        1.005   1.386   0.374   2.764
   13        1.005   1.386   0.374   2.765
   14        1.005   1.385   0.374   2.764
   15        1.005   1.386   0.374   2.764
   16        1.005   1.386   0.374   2.764
   17        1.005   1.386   0.374   2.765
   18        1.005   1.385   0.374   2.764
   19        1.005   1.387   0.375   2.767
   20        1.005   1.387   0.374   2.766
   21        1.005   1.386   0.374   2.765
   22        1.005   1.385   0.374   2.764
   23        1.005   1.386   0.374   2.764
   24        1.005   1.387   0.374   2.766
   25        1.005   1.385   0.374   2.764
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.387   0.374   2.767
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.766
   33        1.005   1.386   0.374   2.764
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.764
   36        1.005   1.386   0.374   2.764
   37        1.005   1.388   0.375   2.769
   38        1.005   1.387   0.374   2.766
   39        1.005   1.387   0.374   2.767
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.387   0.374   2.767
   44        1.005   1.387   0.374   2.766
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.764
   47        1.005   1.387   0.374   2.766
   48        1.005   1.385   0.373   2.763
   49        1.005   1.384   0.373   2.762
   50        1.005   1.385   0.374   2.764
   51        1.005   1.386   0.374   2.764
   52        1.005   1.387   0.374   2.766
   53        1.005   1.387   0.374   2.767
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.766
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.764
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.766
   60        1.005   1.388   0.375   2.768
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.387   0.374   2.767
   65        1.005   1.387   0.374   2.767
   66        1.005   1.386   0.374   2.765
   67        1.005   1.387   0.374   2.766
   68        1.005   1.387   0.374   2.767
   69        1.005   1.385   0.374   2.764
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.387   0.374   2.766
   73        1.005   1.384   0.373   2.761
   74        1.005   1.385   0.373   2.763
   75        1.005   1.385   0.373   2.763
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.764
   78        1.005   1.387   0.374   2.767
   79        1.005   1.387   0.374   2.767
   80        1.005   1.386   0.374   2.764
   81        1.005   1.387   0.375   2.767
   82        1.005   1.386   0.374   2.764
   83        1.005   1.385   0.374   2.764
   84        1.005   1.386   0.374   2.764
   85        1.005   1.386   0.374   2.766
   86        1.005   1.386   0.374   2.765
   87        1.005   1.385   0.374   2.764
   88        1.005   1.385   0.374   2.764
   89        1.005   1.386   0.374   2.765
   90        1.005   1.387   0.374   2.766
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.385   0.373   2.763
   94        1.005   1.386   0.374   2.764
   95        1.005   1.386   0.374   2.764
   96        1.005   1.386   0.374   2.765
   97        1.005   1.387   0.375   2.767
   98        1.005   1.388   0.375   2.768
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.387   0.374   2.766
  104        1.005   1.386   0.374   2.764
  105        1.005   1.387   0.374   2.766
  106        1.005   1.386   0.374   2.764
  107        1.005   1.384   0.373   2.762
  108        1.005   1.385   0.374   2.764
  109        1.005   1.385   0.374   2.764
  110        1.005   1.387   0.374   2.766
  111        1.005   1.384   0.373   2.762
  112        1.005   1.387   0.374   2.766
  113        1.005   1.387   0.374   2.766
  114        1.005   1.387   0.375   2.767
  115        1.005   1.386   0.374   2.765
  116        1.005   1.385   0.374   2.764
  117        1.005   1.387   0.374   2.766
  118        1.005   1.386   0.374   2.765
  119        1.005   1.387   0.374   2.766
  120        1.005   1.387   0.375   2.767
  121        1.005   1.387   0.374   2.766
  122        1.005   1.385   0.374   2.764
  123        1.005   1.386   0.374   2.765
  124        1.005   1.385   0.373   2.763
  125        1.005   1.385   0.374   2.764
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.384   0.373   2.762
  130        1.005   1.387   0.374   2.766
  131        1.005   1.388   0.375   2.768
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.764
  136        1.005   1.385   0.373   2.763
  137        1.005   1.385   0.374   2.764
  138        1.005   1.385   0.374   2.764
  139        1.005   1.386   0.374   2.765
  140        1.005   1.387   0.374   2.766
  141        1.005   1.387   0.374   2.766
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.764
  144        1.005   1.387   0.375   2.767
  145        1.005   1.387   0.374   2.767
  146        1.005   1.387   0.374   2.766
  147        1.005   1.387   0.375   2.767
  148        1.005   1.386   0.374   2.766
  149        1.005   1.385   0.374   2.764
  150        1.005   1.385   0.373   2.764
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   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   2.450   0.000   3.689
  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   2.450   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   2.450   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   3.689
  176        1.239   2.450   0.000   3.689
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   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   3.689
  183        1.239   2.450   0.000   3.689
  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   3.691
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.691
  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   2.451   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   3.689
  202        1.239   2.451   0.000   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   2.450   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   2.450   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   2.450   0.000   3.689
  224        1.239   2.450   0.000   3.689
  225        1.239   2.450   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   2.450   0.000   3.689
  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   3.689
  236        1.239   2.450   0.000   3.689
  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   2.450   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   2.450   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   2.450   0.000   3.689
  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   2.450   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   3.689
  261        1.239   2.450   0.000   3.689
  262        1.239   2.451   0.000   3.691
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.691
  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   2.450   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   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.450   0.000   3.689
  287        1.239   2.450   0.000   3.690
  288        1.239   2.450   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   2.450   0.000   3.689
  299        1.239   2.450   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
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      0.1380: real time      0.1460
    FORLOC:  cpu time      0.0586: real time      0.0588
    FORNL :  cpu time      1.8795: real time      1.8914
    FORCOR:  cpu time      1.1924: real time      1.1965
    FORHAR:  cpu time      0.0714: real time      0.0717
    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  =     -1823.36033092 eV

  energy  without entropy=    -1823.36033092  energy(sigma->0) =    -1823.36033092
 
 d Force = 0.5122425E-02[-0.120E-02, 0.114E-01]  d Energy = 0.5442628E-02-0.320E-03
 d Force = 0.4713734E-03[-0.155E-01, 0.164E-01]  d Ewald  = 0.4741825E-03-0.281E-05


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


    POTLOK:  cpu time      1.1514: real time      1.1649


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.048028    0.019933
  FORCE total and by dimension    0.345248    0.039103
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.005443  1 .order   -0.005122   -0.011443    0.001198
  (g-gl).g = 0.834E-02      g.g   = 0.818E-02  gl.gl    = 0.107E-01
 g(Force)  = 0.818E-02   g(Stress)= 0.000E+00 ortho     =-0.337E-03
 gamma     =   0.77834
 trial     =   1.44611
 opt step  =   1.30905  (harmonic =   1.30905) maximal distance =0.00620504
 next E    = -1823.360067   (d E  =  -0.00518)


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


    WAVPRE:  cpu time      0.0609: real time      0.0674
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135720.14 KBytes
  max/ min on nodes  :       7003.05       4279.87

    ORTHCH:  cpu time      0.7412: real time      0.7459
     LOOP+:  cpu time     34.6628: real time     34.9861


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1423: real time      0.1434
    SETDIJ:  cpu time      1.0155: real time      1.0185
     EDDAV:  cpu time      6.9421: real time      6.9902
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1400: real time      0.1407
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.2433: real time      8.2963

 eigenvalue-minimisations  :  4064
 total energy-change (2. order) :-0.8125302E-05  (-0.4270045E-02)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6719357 magnetization       0.0000009

  free energy =  -0.182336034004E+04  energy without entropy=  -0.182336034004E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1485
    SETDIJ:  cpu time      1.0085: real time      1.0115
    EDDIAG:  cpu time      0.7656: real time      0.7707
  RMM-DIIS:  cpu time      2.7341: real time      2.7544
    ORTHCH:  cpu time      0.1625: real time      0.1634
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.8144: real time      4.8490

 eigenvalue-minimisations  :  2502
 total energy-change (2. order) :-0.4257582E-04  (-0.5664331E-04)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6719357 magnetization       0.0000009

  free energy =  -0.182336038262E+04  energy without entropy=  -0.182336038262E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.388   0.375   2.767
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.767
    4        1.005   1.385   0.373   2.764
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.385   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.385   0.373   2.763
   10        1.005   1.386   0.374   2.765
   11        1.005   1.387   0.374   2.766
   12        1.005   1.386   0.374   2.764
   13        1.005   1.386   0.374   2.765
   14        1.005   1.385   0.374   2.764
   15        1.005   1.386   0.374   2.764
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.385   0.374   2.764
   19        1.005   1.388   0.375   2.767
   20        1.005   1.387   0.374   2.766
   21        1.005   1.386   0.374   2.765
   22        1.005   1.385   0.374   2.764
   23        1.005   1.386   0.374   2.764
   24        1.005   1.387   0.374   2.766
   25        1.005   1.385   0.374   2.764
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.387   0.374   2.766
   30        1.005   1.386   0.374   2.764
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.764
   36        1.005   1.386   0.374   2.765
   37        1.005   1.388   0.375   2.769
   38        1.005   1.386   0.374   2.765
   39        1.005   1.387   0.374   2.767
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.387   0.374   2.766
   44        1.005   1.386   0.374   2.766
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.764
   47        1.005   1.387   0.374   2.766
   48        1.005   1.385   0.373   2.763
   49        1.005   1.384   0.373   2.762
   50        1.005   1.385   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.387   0.374   2.766
   53        1.005   1.387   0.374   2.766
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.766
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.766
   60        1.005   1.388   0.375   2.768
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.387   0.374   2.767
   65        1.005   1.387   0.374   2.766
   66        1.005   1.386   0.374   2.765
   67        1.005   1.387   0.374   2.766
   68        1.005   1.387   0.374   2.766
   69        1.005   1.385   0.374   2.764
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.387   0.374   2.766
   73        1.005   1.384   0.373   2.761
   74        1.005   1.385   0.373   2.763
   75        1.005   1.385   0.373   2.763
   76        1.005   1.387   0.374   2.767
   77        1.005   1.386   0.374   2.764
   78        1.005   1.387   0.374   2.767
   79        1.005   1.387   0.375   2.767
   80        1.005   1.386   0.374   2.765
   81        1.005   1.387   0.375   2.767
   82        1.005   1.386   0.374   2.765
   83        1.005   1.385   0.374   2.764
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.385   0.374   2.764
   88        1.005   1.385   0.374   2.764
   89        1.005   1.386   0.374   2.765
   90        1.005   1.387   0.374   2.766
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.385   0.373   2.763
   94        1.005   1.386   0.374   2.764
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.388   0.375   2.767
   98        1.005   1.388   0.375   2.768
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.765
  101        1.005   1.386   0.374   2.765
  102        1.005   1.386   0.374   2.765
  103        1.005   1.387   0.374   2.766
  104        1.005   1.386   0.374   2.764
  105        1.005   1.387   0.374   2.766
  106        1.005   1.386   0.374   2.764
  107        1.005   1.384   0.373   2.762
  108        1.005   1.385   0.374   2.764
  109        1.005   1.385   0.374   2.764
  110        1.005   1.386   0.374   2.766
  111        1.005   1.384   0.373   2.762
  112        1.005   1.387   0.374   2.767
  113        1.005   1.387   0.374   2.766
  114        1.005   1.387   0.374   2.767
  115        1.005   1.386   0.374   2.766
  116        1.005   1.386   0.374   2.764
  117        1.005   1.387   0.374   2.766
  118        1.005   1.386   0.374   2.765
  119        1.005   1.387   0.374   2.766
  120        1.005   1.387   0.375   2.767
  121        1.005   1.387   0.374   2.766
  122        1.005   1.385   0.374   2.764
  123        1.005   1.386   0.374   2.765
  124        1.005   1.385   0.373   2.763
  125        1.005   1.385   0.374   2.764
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.384   0.373   2.762
  130        1.005   1.387   0.374   2.766
  131        1.005   1.388   0.375   2.768
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.764
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.385   0.373   2.763
  137        1.005   1.385   0.374   2.764
  138        1.005   1.385   0.374   2.764
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.766
  141        1.005   1.387   0.374   2.766
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.764
  144        1.005   1.387   0.374   2.767
  145        1.005   1.387   0.374   2.767
  146        1.005   1.387   0.374   2.766
  147        1.005   1.387   0.375   2.767
  148        1.005   1.386   0.374   2.766
  149        1.005   1.385   0.374   2.764
  150        1.005   1.385   0.374   2.764
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   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   2.450   0.000   3.689
  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   2.450   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   2.450   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   3.689
  176        1.239   2.450   0.000   3.689
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   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   3.689
  183        1.239   2.450   0.000   3.689
  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   3.691
  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   2.451   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   3.689
  202        1.239   2.451   0.000   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   2.450   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   2.450   0.000   3.689
  224        1.239   2.450   0.000   3.689
  225        1.239   2.450   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   2.450   0.000   3.689
  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   3.689
  236        1.239   2.450   0.000   3.689
  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   2.450   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   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.689
  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   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.689
  260        1.239   2.450   0.000   3.689
  261        1.239   2.450   0.000   3.689
  262        1.239   2.451   0.000   3.691
  263        1.239   2.451   0.000   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   2.450   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   2.451   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   2.450   0.000   3.689
  287        1.239   2.450   0.000   3.690
  288        1.239   2.450   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   2.450   0.000   3.689
  299        1.239   2.450   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.648 575.500  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      0.1372: real time      0.1379
    FORLOC:  cpu time      0.0578: real time      0.0580
    FORNL :  cpu time      1.8469: real time      1.8579
    FORCOR:  cpu time      1.1867: real time      1.1905
    FORHAR:  cpu time      0.0707: real time      0.0710
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36038262 eV

  energy  without entropy=    -1823.36038262  energy(sigma->0) =    -1823.36038262
 
 d Force = 0.2600139E-04[-0.615E-04, 0.114E-03]  d Energy = 0.5169793E-04-0.257E-04
 d Force = 0.1324010E-02[ 0.118E-02, 0.147E-02]  d Ewald  = 0.1323384E-02 0.626E-06


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


    POTLOK:  cpu time      1.1645: real time      1.1701


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.043735    0.018532
  FORCE total and by dimension    0.320992    0.037952
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0612: real time      0.0672
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135712.21 KBytes
  max/ min on nodes  :       7005.39       4278.74

    ORTHCH:  cpu time      0.7291: real time      0.7337
     LOOP+:  cpu time     18.3521: real time     18.5111


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1435: real time      0.1447
    SETDIJ:  cpu time      1.0132: real time      1.0163
     EDDAV:  cpu time      6.2239: real time      6.2662
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1398: real time      0.1406
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.5241: real time      7.5713

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.2847644E-03  (-0.2841630E+00)
 number of electron    1199.9999739 magnetization      -0.0000000
 augmentation part      -31.6718116 magnetization      -0.0000090

  free energy =  -0.182336005528E+04  energy without entropy=  -0.182336005528E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1669
    SETDIJ:  cpu time      1.0111: real time      1.0166
    EDDIAG:  cpu time      0.7618: real time      0.7671
  RMM-DIIS:  cpu time      3.4687: real time      3.5033
    ORTHCH:  cpu time      0.1622: real time      0.1632
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1403: real time      0.1410
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      5.6930: real time      5.7615

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3413473E-02  (-0.4296017E-02)
 number of electron    1199.9999739 magnetization      -0.0000000
 augmentation part      -31.6716279 magnetization      -0.0000082

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9944
  0.9944

  free energy =  -0.182336346875E+04  energy without entropy=  -0.182336346875E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1442: real time      0.1451
    SETDIJ:  cpu time      1.0131: real time      1.0161
    EDDIAG:  cpu time      0.8310: real time      0.8360
  RMM-DIIS:  cpu time      3.6245: real time      3.6524
    ORTHCH:  cpu time      0.1589: real time      0.1602
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1390: real time      0.1398
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.9140: real time      5.9531

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) :-0.3037867E-03  (-0.5997976E-03)
 number of electron    1199.9999739 magnetization      -0.0000000
 augmentation part      -31.6716314 magnetization      -0.0000026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2060
  1.2060  1.2060

  free energy =  -0.182336377254E+04  energy without entropy=  -0.182336377254E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1444
    SETDIJ:  cpu time      1.0145: real time      1.0174
    EDDIAG:  cpu time      0.7537: real time      0.7586
  RMM-DIIS:  cpu time      2.9621: real time      3.0035
    ORTHCH:  cpu time      0.1644: real time      0.1689
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.0387: real time      5.0935

 eigenvalue-minimisations  :  2793
 total energy-change (2. order) : 0.1594318E-03  (-0.8559495E-04)
 number of electron    1199.9999739 magnetization      -0.0000000
 augmentation part      -31.6716314 magnetization      -0.0000026

  free energy =  -0.182336361310E+04  energy without entropy=  -0.182336361310E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.387   0.374   2.767
    3        1.005   1.387   0.374   2.766
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.387   0.374   2.767
    7        1.005   1.386   0.374   2.764
    8        1.005   1.385   0.373   2.763
    9        1.005   1.385   0.373   2.763
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.387   0.374   2.766
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.387   0.374   2.766
   16        1.005   1.385   0.373   2.763
   17        1.005   1.386   0.374   2.766
   18        1.005   1.387   0.374   2.766
   19        1.005   1.387   0.374   2.766
   20        1.005   1.387   0.374   2.766
   21        1.005   1.386   0.374   2.766
   22        1.005   1.386   0.374   2.765
   23        1.005   1.385   0.374   2.764
   24        1.005   1.385   0.373   2.763
   25        1.005   1.386   0.374   2.765
   26        1.005   1.384   0.373   2.762
   27        1.005   1.385   0.374   2.764
   28        1.005   1.385   0.374   2.764
   29        1.005   1.387   0.374   2.767
   30        1.005   1.388   0.375   2.768
   31        1.005   1.387   0.374   2.766
   32        1.005   1.385   0.374   2.764
   33        1.005   1.385   0.373   2.763
   34        1.005   1.387   0.374   2.766
   35        1.005   1.385   0.374   2.764
   36        1.005   1.385   0.373   2.763
   37        1.005   1.387   0.374   2.766
   38        1.005   1.388   0.375   2.768
   39        1.005   1.387   0.374   2.766
   40        1.005   1.385   0.374   2.764
   41        1.005   1.387   0.375   2.767
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.387   0.374   2.767
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.387   0.374   2.766
   49        1.005   1.386   0.374   2.766
   50        1.005   1.385   0.373   2.763
   51        1.005   1.385   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.387   0.374   2.766
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.385   0.373   2.763
   58        1.005   1.386   0.374   2.765
   59        1.005   1.387   0.374   2.767
   60        1.005   1.387   0.375   2.767
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.387   0.374   2.766
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.766
   66        1.005   1.387   0.374   2.767
   67        1.005   1.385   0.373   2.764
   68        1.005   1.387   0.374   2.766
   69        1.005   1.388   0.375   2.768
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.764
   72        1.005   1.386   0.374   2.766
   73        1.005   1.386   0.374   2.765
   74        1.005   1.385   0.374   2.764
   75        1.005   1.385   0.373   2.763
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.766
   80        1.005   1.387   0.374   2.766
   81        1.005   1.387   0.374   2.766
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.766
   84        1.005   1.385   0.373   2.763
   85        1.005   1.386   0.374   2.765
   86        1.005   1.385   0.374   2.764
   87        1.005   1.386   0.374   2.764
   88        1.005   1.386   0.374   2.765
   89        1.005   1.387   0.374   2.766
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.764
   93        1.005   1.386   0.374   2.765
   94        1.005   1.387   0.374   2.766
   95        1.005   1.386   0.374   2.764
   96        1.005   1.386   0.374   2.765
   97        1.005   1.387   0.374   2.766
   98        1.005   1.385   0.374   2.764
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.764
  101        1.005   1.385   0.373   2.763
  102        1.005   1.385   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.764
  105        1.005   1.387   0.374   2.766
  106        1.005   1.385   0.373   2.764
  107        1.005   1.385   0.374   2.764
  108        1.005   1.386   0.374   2.765
  109        1.005   1.387   0.374   2.766
  110        1.005   1.386   0.374   2.764
  111        1.005   1.385   0.374   2.764
  112        1.005   1.388   0.375   2.767
  113        1.005   1.385   0.374   2.764
  114        1.005   1.387   0.374   2.766
  115        1.005   1.387   0.374   2.766
  116        1.005   1.385   0.374   2.764
  117        1.005   1.386   0.374   2.766
  118        1.005   1.386   0.374   2.764
  119        1.005   1.386   0.374   2.766
  120        1.005   1.386   0.374   2.766
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.374   2.767
  123        1.005   1.386   0.374   2.765
  124        1.005   1.385   0.373   2.764
  125        1.005   1.385   0.374   2.764
  126        1.005   1.386   0.374   2.764
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.764
  132        1.005   1.386   0.374   2.765
  133        1.005   1.387   0.374   2.766
  134        1.005   1.386   0.374   2.764
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.766
  141        1.005   1.386   0.374   2.765
  142        1.005   1.387   0.374   2.766
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.387   0.374   2.766
  148        1.005   1.385   0.374   2.764
  149        1.005   1.387   0.374   2.766
  150        1.005   1.385   0.373   2.763
  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   2.450   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   2.450   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   2.450   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   2.451   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   3.689
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.689
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   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   2.450   0.000   3.689
  201        1.239   2.450   0.000   3.689
  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   2.451   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   2.450   0.000   3.690
  212        1.239   2.450   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   2.450   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.451   0.000   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   2.450   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   2.451   0.000   3.690
  248        1.239   2.451   0.000   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   2.450   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   3.689
  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   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.689
  275        1.239   2.450   0.000   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   2.450   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   2.450   0.000   3.690
  287        1.239   2.451   0.000   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   2.450   0.000   3.690
  300        1.239   2.450   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      0.1374: real time      0.1382
    FORLOC:  cpu time      0.0577: real time      0.0579
    FORNL :  cpu time      1.8665: real time      1.8773
    FORCOR:  cpu time      1.1867: real time      1.1904
    FORHAR:  cpu time      0.0712: real time      0.0714
    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  =     -1823.36361310 eV

  energy  without entropy=    -1823.36361310  energy(sigma->0) =    -1823.36361310
 
 d Force = 0.3549378E-02[-0.330E-03, 0.743E-02]  d Energy = 0.3230488E-02 0.319E-03
 d Force =-0.1479153E-01[-0.245E-01,-0.513E-02]  d Ewald  =-0.1479760E-01 0.607E-05


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


    POTLOK:  cpu time      1.1642: real time      1.1681


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.033997    0.015511
  FORCE total and by dimension    0.268653    0.028931
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.003230  1 .order   -0.003549   -0.007428    0.000330
  (g-gl).g = 0.483E-02      g.g   = 0.497E-02  gl.gl    = 0.818E-02
 g(Force)  = 0.497E-02   g(Stress)= 0.000E+00 ortho     = 0.449E-03
 gamma     =   0.59111
 trial     =   1.41869
 opt step  =   1.35840  (harmonic =   1.35840) maximal distance =0.00583027
 next E    = -1823.363939   (d E  =  -0.00356)


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


    WAVPRE:  cpu time      0.0609: real time      0.0664
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135713.12 KBytes
  max/ min on nodes  :       7005.41       4278.78

    ORTHCH:  cpu time      0.7314: real time      0.7382
     LOOP+:  cpu time     29.4990: real time     29.7461


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1431: real time      0.1443
    SETDIJ:  cpu time      1.0046: real time      1.0075
     EDDAV:  cpu time      7.0044: real time      7.0536
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1413: real time      0.1420
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.2967: real time      8.3506

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.1497451E-03  (-0.6260516E-03)
 number of electron    1199.9999739 magnetization      -0.0000000
 augmentation part      -31.6720084 magnetization      -0.0000008

  free energy =  -0.182336362279E+04  energy without entropy=  -0.182336362279E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1774: real time      0.1785
    SETDIJ:  cpu time      1.0101: real time      1.0132
    EDDIAG:  cpu time      0.7581: real time      0.7733
  RMM-DIIS:  cpu time      2.2329: real time      2.2492
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.3372: real time      4.3739

 eigenvalue-minimisations  :  2019
 total energy-change (2. order) :-0.1018347E-04  (-0.1540743E-04)
 number of electron    1199.9999739 magnetization      -0.0000000
 augmentation part      -31.6720084 magnetization      -0.0000008

  free energy =  -0.182336363298E+04  energy without entropy=  -0.182336363298E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.387   0.374   2.767
    3        1.005   1.387   0.374   2.766
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.387   0.374   2.767
    7        1.005   1.386   0.374   2.764
    8        1.005   1.385   0.373   2.764
    9        1.005   1.385   0.373   2.763
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.387   0.374   2.766
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.765
   15        1.005   1.387   0.374   2.766
   16        1.005   1.385   0.373   2.763
   17        1.005   1.386   0.374   2.766
   18        1.005   1.387   0.374   2.766
   19        1.005   1.387   0.374   2.766
   20        1.005   1.387   0.374   2.766
   21        1.005   1.386   0.374   2.766
   22        1.005   1.386   0.374   2.765
   23        1.005   1.385   0.374   2.764
   24        1.005   1.385   0.373   2.763
   25        1.005   1.386   0.374   2.765
   26        1.005   1.385   0.373   2.762
   27        1.005   1.385   0.374   2.764
   28        1.005   1.386   0.374   2.764
   29        1.005   1.387   0.374   2.767
   30        1.005   1.388   0.375   2.767
   31        1.005   1.387   0.374   2.766
   32        1.005   1.386   0.374   2.764
   33        1.005   1.385   0.373   2.763
   34        1.005   1.386   0.374   2.766
   35        1.005   1.385   0.374   2.764
   36        1.005   1.385   0.373   2.763
   37        1.005   1.387   0.374   2.766
   38        1.005   1.388   0.375   2.768
   39        1.005   1.387   0.374   2.766
   40        1.005   1.385   0.374   2.764
   41        1.005   1.387   0.375   2.767
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.387   0.374   2.767
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.387   0.374   2.766
   49        1.005   1.386   0.374   2.765
   50        1.005   1.385   0.373   2.763
   51        1.005   1.385   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.387   0.374   2.766
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.385   0.373   2.763
   58        1.005   1.386   0.374   2.765
   59        1.005   1.387   0.374   2.766
   60        1.005   1.387   0.375   2.767
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.387   0.374   2.766
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.766
   66        1.005   1.387   0.374   2.767
   67        1.005   1.385   0.374   2.764
   68        1.005   1.387   0.374   2.766
   69        1.005   1.388   0.375   2.768
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.766
   73        1.005   1.386   0.374   2.765
   74        1.005   1.385   0.374   2.764
   75        1.005   1.385   0.373   2.763
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.766
   80        1.005   1.387   0.374   2.766
   81        1.005   1.387   0.374   2.766
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.766
   84        1.005   1.385   0.373   2.763
   85        1.005   1.386   0.374   2.765
   86        1.005   1.385   0.374   2.764
   87        1.005   1.386   0.374   2.764
   88        1.005   1.386   0.374   2.765
   89        1.005   1.387   0.374   2.766
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.764
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.766
   95        1.005   1.386   0.374   2.764
   96        1.005   1.386   0.374   2.765
   97        1.005   1.387   0.374   2.766
   98        1.005   1.385   0.374   2.764
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.764
  101        1.005   1.385   0.373   2.763
  102        1.005   1.385   0.374   2.764
  103        1.005   1.386   0.374   2.766
  104        1.005   1.386   0.374   2.764
  105        1.005   1.387   0.374   2.766
  106        1.005   1.385   0.374   2.764
  107        1.005   1.385   0.374   2.764
  108        1.005   1.386   0.374   2.765
  109        1.005   1.387   0.374   2.766
  110        1.005   1.386   0.374   2.765
  111        1.005   1.385   0.374   2.764
  112        1.005   1.387   0.375   2.767
  113        1.005   1.385   0.374   2.764
  114        1.005   1.387   0.374   2.767
  115        1.005   1.386   0.374   2.766
  116        1.005   1.385   0.374   2.764
  117        1.005   1.386   0.374   2.766
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.766
  120        1.005   1.386   0.374   2.766
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.374   2.767
  123        1.005   1.386   0.374   2.765
  124        1.005   1.385   0.373   2.764
  125        1.005   1.385   0.374   2.764
  126        1.005   1.386   0.374   2.764
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.764
  132        1.005   1.386   0.374   2.765
  133        1.005   1.387   0.374   2.766
  134        1.005   1.386   0.374   2.764
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.766
  141        1.005   1.386   0.374   2.765
  142        1.005   1.387   0.374   2.766
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.387   0.374   2.767
  148        1.005   1.385   0.374   2.764
  149        1.005   1.387   0.374   2.766
  150        1.005   1.385   0.373   2.763
  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   2.450   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   2.450   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   2.450   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   2.451   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   3.689
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.689
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   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   2.450   0.000   3.689
  201        1.239   2.450   0.000   3.689
  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   2.451   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   2.450   0.000   3.690
  212        1.239   2.450   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   2.450   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.451   0.000   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   2.450   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   2.451   0.000   3.690
  248        1.239   2.451   0.000   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   2.450   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   3.689
  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   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.689
  275        1.239   2.450   0.000   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   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.689
  285        1.239   2.451   0.000   3.690
  286        1.239   2.450   0.000   3.690
  287        1.239   2.451   0.000   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   2.450   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  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      0.1369: real time      0.1379
    FORLOC:  cpu time      0.0576: real time      0.0578
    FORNL :  cpu time      1.8441: real time      1.8555
    FORCOR:  cpu time      1.1859: real time      1.1898
    FORHAR:  cpu time      0.0711: real time      0.0713
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36363298 eV

  energy  without entropy=    -1823.36363298  energy(sigma->0) =    -1823.36363298
 
 d Force = 0.1085078E-04[ 0.769E-05, 0.140E-04]  d Energy = 0.1987019E-04-0.902E-05
 d Force = 0.1021856E-02[ 0.100E-02, 0.104E-02]  d Ewald  = 0.1021882E-02-0.260E-07


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


    POTLOK:  cpu time      1.1644: real time      1.1686


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.033155    0.015577
  FORCE total and by dimension    0.269799    0.028804
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0612: real time      0.0671
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135699.00 KBytes
  max/ min on nodes  :       7006.56       4278.45

    ORTHCH:  cpu time      0.7291: real time      0.7336
     LOOP+:  cpu time     17.9242: real time     18.0496


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1424: real time      0.1437
    SETDIJ:  cpu time      1.4267: real time      1.4325
     EDDAV:  cpu time      6.1702: real time      6.2238
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1396: real time      0.1404
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.8824: real time      7.9439

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.2629048E-03  (-0.2006342E+00)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6717783 magnetization      -0.0000045

  free energy =  -0.182336335989E+04  energy without entropy=  -0.182336335989E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.5322
    SETDIJ:  cpu time      1.0004: real time      1.0030
    EDDIAG:  cpu time      0.7437: real time      0.7483
  RMM-DIIS:  cpu time      3.4772: real time      3.5014
    ORTHCH:  cpu time      0.1917: real time      0.1938
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1647: real time      0.1683
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7244: real time      6.1504

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2447281E-02  (-0.3020895E-02)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6716198 magnetization      -0.0000012

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9961
  0.9961

  free energy =  -0.182336580717E+04  energy without entropy=  -0.182336580717E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1721
    SETDIJ:  cpu time      1.0085: real time      1.0111
    EDDIAG:  cpu time      0.7477: real time      0.7523
  RMM-DIIS:  cpu time      4.9772: real time      5.0106
    ORTHCH:  cpu time      0.1590: real time      0.1599
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1384: real time      0.1395
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2022: real time      7.2487

 eigenvalue-minimisations  :  3526
 total energy-change (2. order) :-0.2668737E-03  (-0.4360493E-03)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6716052 magnetization       0.0000036

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2019
  1.2019  1.2019

  free energy =  -0.182336607404E+04  energy without entropy=  -0.182336607404E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1739: real time      0.1777
    SETDIJ:  cpu time      0.9969: real time      1.0089
    EDDIAG:  cpu time      0.7432: real time      0.7478
  RMM-DIIS:  cpu time      2.6187: real time      2.6365
    ORTHCH:  cpu time      0.1730: real time      0.1739
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.7063: real time      4.7453

 eigenvalue-minimisations  :  2457
 total energy-change (2. order) : 0.9628641E-04  (-0.5560882E-04)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6716052 magnetization       0.0000036

  free energy =  -0.182336597775E+04  energy without entropy=  -0.182336597775E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.373   2.763
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.764
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.387   0.374   2.766
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.766
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.387   0.374   2.766
   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   2.767
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.387   0.374   2.766
   22        1.005   1.386   0.374   2.766
   23        1.005   1.386   0.374   2.765
   24        1.005   1.385   0.373   2.763
   25        1.005   1.387   0.374   2.767
   26        1.005   1.385   0.374   2.764
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.387   0.374   2.766
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.764
   33        1.005   1.385   0.374   2.764
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.764
   37        1.005   1.385   0.373   2.763
   38        1.005   1.387   0.374   2.766
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.387   0.374   2.766
   42        1.005   1.386   0.374   2.766
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.387   0.374   2.766
   49        1.005   1.387   0.374   2.766
   50        1.005   1.385   0.374   2.764
   51        1.005   1.385   0.374   2.764
   52        1.005   1.385   0.374   2.764
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.764
   60        1.005   1.386   0.374   2.764
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.385   0.374   2.764
   65        1.005   1.385   0.374   2.764
   66        1.005   1.386   0.374   2.764
   67        1.005   1.385   0.374   2.764
   68        1.005   1.386   0.374   2.766
   69        1.005   1.387   0.374   2.767
   70        1.005   1.387   0.374   2.766
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.766
   73        1.005   1.388   0.375   2.767
   74        1.005   1.386   0.374   2.765
   75        1.005   1.387   0.374   2.766
   76        1.005   1.385   0.374   2.764
   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   2.764
   80        1.005   1.387   0.374   2.766
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.387   0.374   2.766
   89        1.005   1.387   0.374   2.766
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.387   0.374   2.766
   94        1.005   1.387   0.374   2.766
   95        1.005   1.386   0.374   2.765
   96        1.005   1.387   0.374   2.766
   97        1.005   1.385   0.374   2.764
   98        1.005   1.385   0.373   2.763
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.385   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   1.387   0.374   2.766
  106        1.005   1.386   0.374   2.765
  107        1.005   1.387   0.375   2.767
  108        1.005   1.386   0.374   2.765
  109        1.005   1.387   0.374   2.766
  110        1.005   1.385   0.373   2.763
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.764
  113        1.005   1.385   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.766
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.385   0.374   2.764
  120        1.005   1.385   0.374   2.764
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.374   2.767
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.764
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.388   0.375   2.767
  130        1.005   1.386   0.374   2.764
  131        1.005   1.385   0.374   2.764
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.385   0.374   2.764
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.764
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.387   0.374   2.767
  144        1.005   1.386   0.374   2.764
  145        1.005   1.386   0.374   2.765
  146        1.005   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   2.767
  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   2.450   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   2.450   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   2.450   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   3.689
  173        1.239   2.450   0.000   3.689
  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   3.689
  178        1.239   2.451   0.000   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   3.689
  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   2.450   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   2.450   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   2.450   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   2.451   0.000   3.690
  218        1.239   2.451   0.000   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   2.450   0.000   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   2.450   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   2.450   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   2.451   0.000   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   2.450   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   2.450   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   3.689
  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   2.450   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   2.451   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   2.450   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   2.451   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   2.450   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   2.450   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        336.648 575.502  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      0.1354: real time      0.1365
    FORLOC:  cpu time      0.0577: real time      0.0579
    FORNL :  cpu time      1.9352: real time      1.9457
    FORCOR:  cpu time      1.1819: real time      1.1853
    FORHAR:  cpu time      0.0713: real time      0.0715
    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  =     -1823.36597775 eV

  energy  without entropy=    -1823.36597775  energy(sigma->0) =    -1823.36597775
 
 d Force = 0.2452579E-02[ 0.979E-04, 0.481E-02]  d Energy = 0.2344780E-02 0.108E-03
 d Force =-0.1420912E-01[-0.195E-01,-0.892E-02]  d Ewald  =-0.1422567E-01 0.165E-04


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


    POTLOK:  cpu time      1.1690: real time      1.1728


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.025085    0.009986
  FORCE total and by dimension    0.172959    0.021541
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.002345  1 .order   -0.002453   -0.004807   -0.000098
  (g-gl).g = 0.367E-02      g.g   = 0.351E-02  gl.gl    = 0.497E-02
 g(Force)  = 0.351E-02   g(Stress)= 0.000E+00 ortho     =-0.127E-03
 gamma     =   0.73807
 trial     =   1.40664
 opt step  =   1.43588  (harmonic =   1.43588) maximal distance =0.00510720
 next E    = -1823.366087   (d E  =  -0.00245)


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


    WAVPRE:  cpu time      0.0677: real time      0.0747
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135698.85 KBytes
  max/ min on nodes  :       7006.48       4278.55

    ORTHCH:  cpu time      0.7355: real time      0.7400
     LOOP+:  cpu time     30.9121: real time     31.5204


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1431: real time      0.1442
    SETDIJ:  cpu time      1.0125: real time      1.0152
     EDDAV:  cpu time      7.1247: real time      7.1692
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1399: real time      0.1408
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.4235: real time      8.4729

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) : 0.1011361E-03  (-0.7322669E-04)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6718804 magnetization       0.0000010

  free energy =  -0.182336597291E+04  energy without entropy=  -0.182336597291E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1548: real time      0.1565
    SETDIJ:  cpu time      1.0162: real time      1.0193
    EDDIAG:  cpu time      0.7537: real time      0.7584
  RMM-DIIS:  cpu time      2.2630: real time      2.2824
    ORTHCH:  cpu time      0.1676: real time      0.1687
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.3558: real time      4.3859

 eigenvalue-minimisations  :  2003
 total energy-change (2. order) :-0.3204259E-05  (-0.3855885E-05)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6718804 magnetization       0.0000010

  free energy =  -0.182336597611E+04  energy without entropy=  -0.182336597611E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.373   2.763
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.764
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.387   0.374   2.766
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.766
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.387   0.374   2.766
   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   2.767
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.766
   22        1.005   1.386   0.374   2.766
   23        1.005   1.386   0.374   2.765
   24        1.005   1.385   0.373   2.763
   25        1.005   1.387   0.374   2.767
   26        1.005   1.385   0.374   2.764
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.387   0.374   2.766
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.764
   33        1.005   1.385   0.374   2.764
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.764
   37        1.005   1.385   0.373   2.763
   38        1.005   1.387   0.374   2.766
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.387   0.374   2.766
   42        1.005   1.386   0.374   2.766
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.387   0.374   2.766
   49        1.005   1.387   0.374   2.766
   50        1.005   1.385   0.374   2.764
   51        1.005   1.385   0.374   2.764
   52        1.005   1.385   0.374   2.764
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.764
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.764
   60        1.005   1.386   0.374   2.764
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.385   0.374   2.764
   65        1.005   1.385   0.374   2.764
   66        1.005   1.386   0.374   2.764
   67        1.005   1.385   0.374   2.764
   68        1.005   1.386   0.374   2.766
   69        1.005   1.387   0.374   2.767
   70        1.005   1.387   0.374   2.766
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.766
   73        1.005   1.388   0.375   2.768
   74        1.005   1.386   0.374   2.765
   75        1.005   1.387   0.374   2.766
   76        1.005   1.385   0.374   2.764
   77        1.005   1.387   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.764
   80        1.005   1.387   0.374   2.766
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.387   0.374   2.766
   89        1.005   1.387   0.374   2.766
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.387   0.374   2.766
   94        1.005   1.387   0.374   2.766
   95        1.005   1.386   0.374   2.765
   96        1.005   1.387   0.374   2.766
   97        1.005   1.385   0.374   2.764
   98        1.005   1.385   0.373   2.763
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.764
  101        1.005   1.385   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   1.387   0.374   2.766
  106        1.005   1.386   0.374   2.765
  107        1.005   1.387   0.375   2.767
  108        1.005   1.386   0.374   2.765
  109        1.005   1.387   0.374   2.766
  110        1.005   1.385   0.373   2.763
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.764
  113        1.005   1.385   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.766
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.385   0.374   2.764
  120        1.005   1.385   0.374   2.764
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.374   2.767
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.764
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.388   0.375   2.768
  130        1.005   1.386   0.374   2.764
  131        1.005   1.385   0.374   2.764
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.385   0.374   2.764
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.387   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.764
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.387   0.375   2.767
  144        1.005   1.386   0.374   2.764
  145        1.005   1.386   0.374   2.765
  146        1.005   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   2.767
  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   2.450   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   2.450   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   2.450   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   3.689
  173        1.239   2.450   0.000   3.689
  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   3.689
  178        1.239   2.451   0.000   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   2.451   0.000   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   2.450   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   2.450   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   2.450   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   2.451   0.000   3.690
  218        1.239   2.451   0.000   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   2.450   0.000   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   2.450   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   2.450   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   2.451   0.000   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   2.450   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   2.450   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   3.689
  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   2.450   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   2.451   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   2.450   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   2.451   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   2.450   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   2.450   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        336.648 575.502  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      0.1368: real time      0.1376
    FORLOC:  cpu time      0.0578: real time      0.0580
    FORNL :  cpu time      1.8420: real time      1.8597
    FORCOR:  cpu time      1.1863: real time      1.1902
    FORHAR:  cpu time      0.0724: real time      0.0726
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36597611 eV

  energy  without entropy=    -1823.36597611  energy(sigma->0) =    -1823.36597611
 
 d Force =-0.1180186E-05[-0.440E-05, 0.204E-05]  d Energy =-0.1645472E-05 0.465E-06
 d Force =-0.4076345E-03[-0.410E-03,-0.405E-03]  d Ewald  =-0.4082225E-03 0.588E-06


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


    POTLOK:  cpu time      1.1652: real time      1.1691


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.025551    0.010357
  FORCE total and by dimension    0.179392    0.021902
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.7905: real time     11.1069
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135692.27 KBytes
  max/ min on nodes  :       7006.45       4278.97

    ORTHCH:  cpu time      0.7298: real time      0.7344
     LOOP+:  cpu time     28.8026: real time     29.2328


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1444: real time      0.1455
    SETDIJ:  cpu time      1.0107: real time      1.0137
     EDDAV:  cpu time      6.1505: real time      6.2103
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1415: real time      0.1423
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.4503: real time      7.5151

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1255579E-03  (-0.6070556E-01)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6717916 magnetization       0.0000079

  free energy =  -0.182336609846E+04  energy without entropy=  -0.182336609846E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1509: real time      0.1696
    SETDIJ:  cpu time      1.0175: real time      1.0204
    EDDIAG:  cpu time      0.7520: real time      0.7572
  RMM-DIIS:  cpu time      3.4795: real time      3.5057
    ORTHCH:  cpu time      0.2052: real time      0.2082
       DOS:  cpu time      0.0145: real time      0.0146
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7688: real time      5.8254

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7476598E-03  (-0.9602867E-03)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6717509 magnetization       0.0000061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  1.0199

  free energy =  -0.182336684612E+04  energy without entropy=  -0.182336684612E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1438: real time      0.1629
    SETDIJ:  cpu time      1.0073: real time      1.0104
    EDDIAG:  cpu time      0.7545: real time      0.7595
  RMM-DIIS:  cpu time      3.0497: real time      3.0715
    ORTHCH:  cpu time      0.1649: real time      0.1659
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.1207: real time      5.1707

 eigenvalue-minimisations  :  2849
 total energy-change (2. order) :-0.5909635E-04  (-0.1296274E-03)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6717509 magnetization       0.0000061

  free energy =  -0.182336690522E+04  energy without entropy=  -0.182336690522E+04


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




------------------------ aborting loop because 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   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.764
    7        1.005   1.387   0.374   2.766
    8        1.005   1.386   0.374   2.766
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.764
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.766
   19        1.005   1.385   0.374   2.764
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.766
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.766
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.766
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.764
   35        1.005   1.386   0.374   2.766
   36        1.005   1.386   0.374   2.765
   37        1.005   1.385   0.374   2.764
   38        1.005   1.385   0.374   2.764
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.764
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.766
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.764
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.766
   52        1.005   1.385   0.374   2.764
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.764
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.374   2.766
   62        1.005   1.387   0.374   2.766
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.764
   66        1.005   1.385   0.374   2.764
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.764
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.767
   74        1.005   1.387   0.374   2.766
   75        1.005   1.387   0.374   2.767
   76        1.005   1.386   0.374   2.765
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.764
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.766
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.766
   91        1.005   1.387   0.374   2.766
   92        1.005   1.386   0.374   2.766
   93        1.005   1.386   0.374   2.766
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.385   0.373   2.763
   98        1.005   1.386   0.374   2.765
   99        1.005   1.385   0.374   2.764
  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   1.387   0.374   2.766
  107        1.005   1.387   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   2.766
  111        1.005   1.386   0.374   2.765
  112        1.005   1.385   0.373   2.763
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.385   0.374   2.764
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.764
  121        1.005   1.387   0.374   2.766
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.766
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.764
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   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   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.387   0.374   2.766
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.767
  149        1.005   1.387   0.374   2.766
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   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   2.450   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   2.450   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   3.689
  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   2.450   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   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   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   2.450   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   2.450   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   2.450   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   2.450   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   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   3.689
  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   2.450   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   2.450   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   2.451   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   2.450   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   2.450   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        336.648 575.502  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      0.1360: real time      0.1367
    FORLOC:  cpu time      0.0572: real time      0.0578
    FORNL :  cpu time      1.8483: real time      1.8585
    FORCOR:  cpu time      1.1745: real time      1.1881
    FORHAR:  cpu time      0.0713: real time      0.0715
    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  =     -1823.36690522 eV

  energy  without entropy=    -1823.36690522  energy(sigma->0) =    -1823.36690522
 
 d Force = 0.8249491E-03[-0.455E-03, 0.210E-02]  d Energy = 0.9291098E-03-0.104E-03
 d Force = 0.6178367E-03[-0.335E-02, 0.459E-02]  d Ewald  = 0.6081102E-03 0.973E-05


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


    POTLOK:  cpu time      1.1633: real time      1.1671


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.015721    0.007420
  FORCE total and by dimension    0.128525    0.015128
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.000929  1 .order   -0.000825   -0.002105    0.000455
  (g-gl).g = 0.146E-02      g.g   = 0.155E-02  gl.gl    = 0.351E-02
 g(Force)  = 0.155E-02   g(Stress)= 0.000E+00 ortho     =-0.150E-03
 gamma     =   0.41544
 trial     =   1.41248
 opt step  =   1.16150  (harmonic =   1.16150) maximal distance =0.00193488
 next E    = -1823.366841   (d E  =  -0.00087)


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


    WAVPRE:  cpu time      0.0612: real time      0.1129
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135693.39 KBytes
  max/ min on nodes  :       7006.48       4279.21

    ORTHCH:  cpu time      0.7415: real time      0.7461
     LOOP+:  cpu time     23.6337: real time     23.8939


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1432: real time      0.1443
    SETDIJ:  cpu time      1.0146: real time      1.0176
     EDDAV:  cpu time      6.4758: real time      6.5206
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1406: real time      0.1414
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.7776: real time      7.8274

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.1514798E-04  (-0.2048241E-02)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6718116 magnetization      -0.0000009

  free energy =  -0.182336686127E+04  energy without entropy=  -0.182336686127E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1614: real time      0.1625
    SETDIJ:  cpu time      1.0129: real time      1.0159
    EDDIAG:  cpu time      0.7626: real time      0.7677
  RMM-DIIS:  cpu time      2.4701: real time      2.4914
    ORTHCH:  cpu time      0.1590: real time      0.1600
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.5666: real time      4.5981

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.3118600E-04  (-0.3409079E-04)
 number of electron    1199.9999740 magnetization      -0.0000000
 augmentation part      -31.6718116 magnetization      -0.0000009

  free energy =  -0.182336689246E+04  energy without entropy=  -0.182336689246E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.387   0.374   2.766
    8        1.005   1.386   0.374   2.766
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.385   0.374   2.764
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.764
   25        1.005   1.387   0.374   2.766
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.764
   35        1.005   1.386   0.374   2.766
   36        1.005   1.386   0.374   2.765
   37        1.005   1.385   0.374   2.764
   38        1.005   1.386   0.374   2.764
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.766
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.385   0.374   2.764
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.764
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.374   2.766
   62        1.005   1.386   0.374   2.766
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.764
   66        1.005   1.386   0.374   2.764
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.375   2.767
   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   2.765
   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   2.764
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.766
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.766
   92        1.005   1.386   0.374   2.766
   93        1.005   1.387   0.374   2.766
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.766
   97        1.005   1.385   0.374   2.763
   98        1.005   1.386   0.374   2.764
   99        1.005   1.385   0.374   2.764
  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   1.387   0.374   2.766
  107        1.005   1.387   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   1.385   0.374   2.764
  113        1.005   1.386   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.764
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.764
  121        1.005   1.387   0.374   2.766
  122        1.005   1.386   0.374   2.766
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.387   0.374   2.766
  130        1.005   1.386   0.374   2.764
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   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   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.767
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   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   2.450   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   2.451   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   2.450   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   2.450   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   2.451   0.000   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   2.450   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   2.450   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   2.450   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   2.451   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   2.450   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   2.450   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   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   2.450   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   3.689
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   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   2.450   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   2.450   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   2.450   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   2.450   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        336.648 575.502  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      0.1367: real time      0.1375
    FORLOC:  cpu time      0.0576: real time      0.0578
    FORNL :  cpu time      1.8654: real time      1.8760
    FORCOR:  cpu time      1.1862: real time      1.1900
    FORHAR:  cpu time      0.0714: real time      0.0717
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36689246 eV

  energy  without entropy=    -1823.36689246  energy(sigma->0) =    -1823.36689246
 
 d Force = 0.1707714E-04[-0.467E-04, 0.808E-04]  d Energy =-0.1276236E-04 0.298E-04
 d Force = 0.4702863E-03[ 0.345E-03, 0.596E-03]  d Ewald  = 0.4711768E-03-0.890E-06


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


    POTLOK:  cpu time      1.1569: real time      1.1609


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.014910    0.006671
  FORCE total and by dimension    0.115545    0.013578
  Stress total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     16.8453: real time     16.9713
    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   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.387   0.374   2.766
    8        1.005   1.386   0.374   2.766
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.765
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.385   0.374   2.764
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.764
   25        1.005   1.387   0.374   2.766
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.764
   35        1.005   1.386   0.374   2.766
   36        1.005   1.386   0.374   2.765
   37        1.005   1.385   0.374   2.764
   38        1.005   1.386   0.374   2.764
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.766
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.385   0.374   2.764
   53        1.005   1.386   0.374   2.765
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.764
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.374   2.766
   62        1.005   1.386   0.374   2.766
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.764
   66        1.005   1.386   0.374   2.764
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.375   2.767
   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   2.765
   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   2.764
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.766
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.766
   92        1.005   1.386   0.374   2.766
   93        1.005   1.387   0.374   2.766
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.766
   97        1.005   1.385   0.374   2.763
   98        1.005   1.386   0.374   2.764
   99        1.005   1.385   0.374   2.764
  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   1.387   0.374   2.766
  107        1.005   1.387   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   1.385   0.374   2.764
  113        1.005   1.386   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.764
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.764
  121        1.005   1.387   0.374   2.766
  122        1.005   1.386   0.374   2.766
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.387   0.374   2.766
  130        1.005   1.386   0.374   2.764
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   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   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.767
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   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   2.450   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   2.451   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   2.450   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   2.450   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   2.451   0.000   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   2.450   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   2.450   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   2.450   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   2.451   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   2.450   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   2.450   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   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   2.450   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   3.689
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   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   2.450   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   2.450   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   2.450   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   2.450   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        336.648 575.502  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
 

 total amount of memory used by VASP MPI-rank0    68966. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7646. kBytes
   fftplans  :       5732. kBytes
   grid      :      15963. kBytes
   one-center:        105. kBytes
   wavefun   :       9520. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1222.211
                            User time (sec):     1214.376
                          System time (sec):        7.835
                         Elapsed time (sec):     1235.646
  
                   Maximum memory used (kb):      480004.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       450594
                          Major page faults:           52
                 Voluntary context switches:        10942
