 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.06.06  18:28:08
 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  0.071  0.135  0.330- 286 1.92 229 1.95 226 2.01 152 2.02  79 3.11  19 3.12  73 3.14  80 3.19
                            16 3.19 136 3.22 137 3.26  61 3.26  13 3.27   4 3.28  76 3.28  77 3.30
   2  0.070  0.135  0.660- 230 1.92 153 1.96 227 1.96 287 2.02   5 3.11  20 3.11  77 3.13 137 3.14
                            80 3.15  81 3.17  17 3.20  14 3.26 138 3.27  62 3.27  78 3.29  74 3.31
   3  0.067  0.131  0.997- 288 1.94 228 1.96 231 1.99 151 2.01  78 3.10   6 3.16  75 3.19  81 3.21
                           136 3.21  79 3.21 138 3.21  21 3.21  63 3.24  15 3.27  76 3.27  18 3.29
   4  0.063  0.335  0.341- 289 1.96 155 1.96 229 1.98 232 2.00  83 3.09  80 3.14 139 3.16   7 3.18
                           140 3.19  61 3.22  82 3.24  64 3.26  22 3.28   1 3.28  19 3.30
   5  0.071  0.329  0.664- 230 1.93 156 1.94 290 1.95 233 1.97  23 2.90  81 3.10   2 3.11  83 3.14
                            80 3.18 140 3.18  65 3.22  62 3.23  20 3.23  84 3.30 141 3.31   8 3.31
   6  0.068  0.328  0.000- 291 1.95 231 1.96 234 1.98 154 2.01   3 3.16 141 3.18  21 3.18  79 3.21
                            66 3.21  84 3.21  81 3.22  24 3.24  63 3.25  82 3.26 139 3.26   9 3.32
   7  0.059  0.530  0.338- 158 1.93 232 1.94 235 1.97 292 1.98  86 3.10  10 3.11   4 3.18  67 3.19
                           143 3.20  22 3.20  64 3.22  83 3.23  85 3.27 142 3.27  82 3.29
   8  0.065  0.531  0.672- 293 1.94 233 1.96 236 1.96 159 1.97  65 3.14  87 3.16  84 3.18  11 3.18
                            26 3.19  68 3.20  23 3.23 144 3.24 143 3.26  83 3.27   5 3.31  86 3.31
   9  0.071  0.536  0.999- 294 1.96 237 1.96 157 2.02 234 2.03  27 3.05 144 3.07  85 3.16  84 3.16
                            12 3.17  87 3.23  82 3.26 142 3.27  24 3.29  66 3.31   6 3.32  69 3.36
  10  0.070  0.728  0.320- 235 1.90 238 1.98 295 2.02 161 2.10  85 2.99  88 3.09   7 3.11 145 3.13
                            25 3.16  70 3.24  86 3.26  13 3.29  67 3.30  28 3.34 146 3.35
  11  0.074  0.733  0.662- 236 1.94 239 1.95 296 1.98 162 2.01  29 3.12  89 3.12  86 3.14  26 3.14
                            87 3.18   8 3.18 146 3.19  14 3.26 147 3.28  68 3.31  90 3.36
  12  0.053  0.723  0.003- 160 1.95 297 1.97 240 1.99 237 2.01 145 3.11  69 3.16   9 3.17  72 3.20
                            15 3.20  85 3.22  90 3.23 147 3.27  88 3.29  87 3.31  30 3.35
  13  0.076  0.934  0.338- 164 1.96 298 1.97 226 1.97 238 2.00  77 3.13  28 3.17  89 3.19  70 3.22
                            88 3.23  73 3.24 149 3.25   1 3.27  76 3.28  10 3.29  16 3.31 148 3.33
  14  0.062  0.929  0.670- 227 1.96 299 2.00 239 2.00 165 2.01 150 3.09 149 3.15  77 3.22  89 3.23
                             2 3.26  74 3.26  11 3.26  17 3.27  78 3.28  29 3.31  71 3.31  90 3.32
  15  0.066  0.928  0.997- 240 1.93 228 1.96 163 2.00 300 2.00  90 3.08  75 3.14  30 3.18 150 3.20
                            18 3.20  12 3.20  76 3.20 148 3.21  78 3.23  88 3.26   3 3.27
  16  0.275  0.146  0.336- 244 1.90 167 1.92 226 2.02 241 2.07  95 2.97  19 3.04  94 3.11  31 3.16
                             1 3.19  92 3.20  77 3.28  91 3.31  13 3.31  76 3.34
  17  0.267  0.132  0.671- 168 1.97 227 1.98 245 2.00 242 2.02  20 3.05  93 3.10  78 3.17   2 3.20
                            35 3.20  32 3.24  77 3.25  96 3.26  92 3.26  14 3.27  29 3.31
  18  0.267  0.124  0.997- 166 1.95 243 1.98 228 1.98 246 2.00  30 3.13  78 3.15  76 3.16  93 3.19
                            15 3.20  91 3.21  96 3.22  36 3.23  33 3.25   3 3.29  21 3.32
  19  0.264  0.328  0.315- 244 1.80 229 1.92 170 2.08 247 2.09  34 2.82  94 2.95  79 2.96  16 3.04
                            97 3.08   1 3.12  95 3.29   4 3.30
  20  0.269  0.322  0.666- 245 1.88 230 1.94 171 2.01 248 2.05  17 3.05   2 3.11  23 3.12  35 3.15
                            95 3.19  38 3.20  96 3.22   5 3.23  80 3.25  81 3.26  99 3.30
  21  0.267  0.331  0.995- 249 1.90 246 1.95 231 1.97 169 2.02  99 3.07  96 3.09  24 3.14  39 3.16
                             6 3.18  36 3.19   3 3.21  79 3.27  81 3.29  97 3.30  18 3.32  94 3.32
  22  0.263  0.541  0.328- 247 1.84 250 1.95 232 1.99 173 2.00  34 2.70  82 3.10  25 3.12 101 3.15
                           100 3.19   7 3.20  37 3.22  97 3.22  40 3.27   4 3.28  83 3.32
  23  0.253  0.507  0.680- 233 1.92 174 1.94 248 1.96 251 2.32  98 2.60   5 2.90  84 2.98  99 3.08
                            20 3.12   8 3.23 102 3.25  83 3.30
  24  0.272  0.528  0.000- 249 1.89 172 1.93 252 1.98 234 1.98  39 3.05  97 3.07  21 3.14  99 3.17
                            42 3.19  27 3.20 102 3.22 100 3.23  84 3.24   6 3.24   9 3.29  82 3.30
  25  0.272  0.740  0.326- 250 1.93 253 1.94 235 1.99 176 2.03  40 3.10  22 3.12 101 3.14  10 3.16
                            28 3.16 103 3.18 100 3.19  85 3.20 104 3.22  43 3.23  86 3.35
  26  0.266  0.727  0.665- 236 1.97 177 1.97 254 1.98 251 2.00  11 3.14 101 3.16  87 3.18   8 3.19
                            44 3.20  29 3.22 102 3.22 105 3.25  41 3.28  86 3.29 104 3.34
  27  0.263  0.723  0.999- 252 1.93 175 1.96 237 1.96 255 2.02   9 3.05 100 3.10 102 3.17 103 3.19
                            87 3.20  24 3.20  85 3.22  42 3.24 105 3.26  45 3.26  30 3.30
  28  0.275  0.938  0.330- 253 1.94 241 1.95 238 1.99 179 2.02  43 3.07  25 3.16  13 3.17 104 3.18
                            88 3.19  91 3.20  92 3.24 103 3.25  31 3.25  89 3.33  10 3.34
  29  0.267  0.927  0.665- 239 1.95 180 1.97 242 2.00 254 2.02  89 3.07  44 3.11  11 3.12 105 3.20
                            26 3.22 104 3.22  93 3.23  92 3.29  32 3.29  17 3.31  90 3.31  14 3.31
  30  0.264  0.928  0.004- 178 1.95 240 1.95 255 2.01 243 2.04 103 3.03  90 3.12  88 3.13  18 3.13
                            15 3.18  45 3.26 105 3.26  91 3.29  27 3.30  33 3.34  12 3.35
  31  0.470  0.145  0.326- 259 1.87 241 1.91 256 1.97 182 2.02 109 3.03 110 3.05  91 3.06  49 3.12
                            16 3.16  43 3.24 106 3.24  28 3.25  46 3.25 107 3.30  92 3.30
  32  0.468  0.134  0.659- 260 1.93 257 1.95 242 1.96 183 2.02  92 3.12  35 3.13 107 3.15  47 3.17
                           110 3.23  93 3.23  17 3.24  44 3.25  50 3.26 108 3.26 111 3.27  29 3.29
  33  0.474  0.134  0.998- 261 1.98 258 1.99 181 2.02 243 2.02  51 3.17  48 3.19 111 3.20  91 3.21
                            36 3.22 106 3.23  18 3.25 108 3.25  45 3.27  93 3.29 109 3.32  30 3.34
  34  0.321  0.462  0.449- 170 1.84 188 1.89 173 1.89 247 2.31  98 2.59  22 2.70  19 2.82  37 2.90
                            80 3.17  83 3.18 113 3.23  95 3.28
  35  0.467  0.328  0.656- 245 1.93 260 1.94 263 1.99 186 2.04  38 3.00  53 3.13  32 3.13  20 3.15
                           110 3.15  17 3.20  95 3.21  50 3.26 114 3.35 111 3.36
  36  0.464  0.328  0.005- 246 1.94 264 1.94 184 1.95 261 1.99 114 3.12  94 3.14  96 3.15  54 3.15
                           109 3.18  21 3.19  33 3.22  18 3.23  39 3.24  51 3.27 112 3.30
  37  0.469  0.554  0.320- 262 1.84 265 1.92 247 2.00 188 2.25  34 2.90 115 3.03 112 3.06  40 3.09
                            97 3.12 113 3.16  55 3.18  22 3.22 116 3.22  52 3.26
  38  0.471  0.515  0.680- 263 1.83 189 1.87 248 2.06 266 2.34  98 2.64 114 2.97  35 3.00  53 3.07
                            99 3.11 117 3.13  20 3.20  56 3.29
  39  0.461  0.528  0.003- 249 1.89 264 1.96 187 1.96 267 1.97  24 3.05  97 3.13  99 3.14  21 3.16
                            42 3.18 112 3.19  57 3.20 114 3.22  36 3.24  54 3.27 115 3.28
  40  0.467  0.744  0.336- 250 1.94 268 1.94 265 1.97 191 2.02  37 3.09  25 3.10 101 3.15 116 3.16
                            58 3.18 119 3.19  43 3.20 118 3.20  22 3.27 100 3.28 115 3.35
  41  0.476  0.740  0.668- 192 1.92 269 1.93 266 1.95 251 2.07  98 2.65 117 3.10 120 3.13  59 3.15
                            44 3.16 119 3.22  56 3.28  26 3.28 102 3.29 116 3.34
  42  0.467  0.729  0.994- 252 1.94 190 1.95 270 1.96 267 1.98 102 3.14 120 3.14 115 3.16  39 3.18
                            24 3.19 117 3.19  57 3.20  45 3.20 100 3.21  27 3.24  60 3.26 118 3.31
  43  0.469  0.944  0.326- 256 1.92 253 1.96 268 1.97 194 2.02 106 2.99  28 3.07  46 3.09  40 3.20
                            25 3.23 118 3.23 107 3.23 104 3.23  31 3.24 103 3.27  58 3.27
  44  0.461  0.929  0.666- 254 1.91 195 1.95 269 1.96 257 2.05  29 3.11  41 3.16 108 3.17 104 3.19
                           119 3.19 105 3.19  26 3.20  32 3.25 120 3.26  59 3.31  47 3.31 107 3.36
  45  0.465  0.926  0.996- 270 1.95 255 1.97 258 1.99 193 2.01 120 3.12 103 3.16 105 3.17  42 3.20
                           118 3.20  30 3.26  27 3.26  33 3.27 108 3.29 106 3.30  48 3.30  60 3.32
  46  0.664  0.132  0.332- 256 1.92 274 1.97 271 1.98 197 2.00  43 3.09 107 3.13 124 3.14 106 3.16
                            64 3.17  58 3.18 122 3.21  31 3.25  61 3.26 121 3.27 125 3.32  49 3.36
  47  0.666  0.135  0.659- 257 1.92 275 1.93 272 1.95 198 2.01 107 3.13 125 3.13  32 3.17  50 3.17
                           122 3.19 108 3.20  59 3.23  62 3.24  65 3.28  44 3.31 123 3.33 126 3.34
  48  0.670  0.131  0.998- 276 1.92 273 1.97 258 2.00 196 2.00 121 3.08  63 3.14 126 3.17  66 3.18
                            33 3.19 123 3.19  51 3.25 106 3.27 108 3.27  60 3.28  45 3.30 124 3.36
  49  0.663  0.340  0.337- 200 1.94 277 1.96 259 1.96 274 2.01 128 2.95 110 3.04  67 3.11  31 3.12
                           109 3.15  52 3.20 127 3.21 124 3.22  64 3.26 125 3.28  46 3.36
  50  0.672  0.335  0.665- 278 1.93 275 1.96 260 1.97 201 2.02  53 3.05  68 3.13 125 3.15  47 3.17
                           129 3.18 111 3.20 126 3.25  65 3.25  35 3.26  32 3.26 128 3.30
  51  0.668  0.332  0.998- 261 1.92 279 1.94 276 1.97 199 1.98  69 3.08  54 3.12 126 3.12  33 3.17
                           111 3.17 127 3.25 109 3.25  48 3.25 124 3.26  36 3.27  66 3.27 129 3.29
  52  0.663  0.538  0.327- 262 1.90 277 1.94 203 2.00 280 2.01 113 3.07 112 3.07 128 3.18 127 3.18
                            55 3.19  49 3.20 131 3.20 130 3.24  67 3.26  37 3.26  70 3.31
  53  0.664  0.520  0.663- 278 1.92 281 1.97 263 1.99 204 2.02  50 3.05  38 3.07 129 3.12  35 3.13
                            68 3.18  71 3.19 128 3.19 132 3.19  56 3.21 131 3.24
  54  0.661  0.522  0.001- 279 1.92 282 1.96 202 2.02 264 2.02  51 3.12  69 3.13  72 3.13 127 3.13
                            36 3.15  57 3.21 114 3.22 129 3.27 132 3.27  39 3.27 112 3.29 130 3.31
  55  0.675  0.742  0.332- 280 1.94 265 1.97 206 2.00 283 2.01 116 3.06 134 3.16  37 3.18  58 3.19
                           133 3.19  52 3.19  73 3.21 131 3.22 115 3.25  70 3.25 130 3.25
  56  0.671  0.723  0.666- 281 1.88 207 1.97 284 2.04 266 2.17  71 3.03 131 3.09 132 3.10 117 3.16
                            53 3.21 135 3.22  74 3.23 134 3.26 116 3.26  41 3.28  38 3.29
  57  0.663  0.723  0.991- 282 1.93 205 1.94 267 1.95 285 1.99  72 3.07 135 3.12 132 3.14 117 3.15
                            39 3.20  42 3.20 130 3.20 115 3.21  54 3.21  60 3.24  75 3.35
  58  0.668  0.936  0.322- 283 1.94 268 1.94 271 1.98 209 2.07 118 3.10 133 3.15 121 3.16  46 3.18
                            40 3.18  61 3.18  55 3.19  43 3.27 122 3.30 119 3.34  73 3.35
  59  0.671  0.938  0.674- 210 1.89 272 1.97 269 1.98 284 2.03 123 3.05  74 3.11  41 3.15  62 3.15
                           120 3.17 135 3.22  47 3.23 119 3.26  44 3.31 122 3.32 134 3.34
  60  0.672  0.929  0.994- 273 1.95 285 1.97 270 2.00 208 2.01  63 3.16 135 3.17 120 3.19  75 3.20
                           123 3.20 133 3.21  57 3.24 121 3.26  42 3.26  48 3.28 118 3.29  45 3.32
  61  0.867  0.132  0.333- 212 1.96 271 1.96 289 1.97 286 1.97 139 3.09  58 3.18 122 3.18  73 3.20
                             4 3.22 137 3.23 136 3.24   1 3.26  64 3.26  46 3.26 140 3.27 121 3.31
  62  0.866  0.134  0.664- 290 1.93 272 1.95 287 1.97 213 1.99 140 3.09  59 3.15  65 3.16 123 3.19
                            74 3.20 122 3.21 138 3.23   5 3.23  47 3.24 137 3.24 141 3.25   2 3.27
  63  0.864  0.129  0.996- 291 1.94 273 1.94 288 2.01 211 2.02  48 3.14 141 3.14 121 3.15 123 3.15
                            60 3.16  66 3.17 138 3.22 136 3.23   3 3.24   6 3.25  75 3.26 139 3.33
  64  0.860  0.330  0.322- 274 1.91 289 1.93 292 1.99 215 2.10 124 2.97 142 3.09 139 3.14  46 3.17
                            67 3.19   7 3.22  49 3.26  61 3.26   4 3.26 125 3.28
  65  0.874  0.334  0.670- 293 1.95 290 1.95 275 1.99 216 1.99   8 3.14 143 3.14 140 3.14  62 3.16
                           141 3.20   5 3.22  68 3.23 125 3.23  50 3.25 126 3.27  47 3.28 144 3.33
  66  0.869  0.328  0.010- 214 1.94 276 1.99 291 1.99 294 2.03 142 3.08  63 3.17  48 3.18   6 3.21
                           139 3.21 124 3.23  51 3.27 144 3.27 141 3.28  69 3.29 126 3.31   9 3.31
  67  0.860  0.529  0.337- 277 1.92 292 1.95 218 1.97 295 2.01 128 3.05  49 3.11 146 3.18   7 3.19
                            64 3.19 127 3.24 143 3.25  70 3.25 145 3.26  52 3.26  10 3.30 142 3.31
  68  0.866  0.530  0.661- 278 1.94 293 1.95 219 1.96 296 2.00 143 3.08  50 3.13  71 3.15 147 3.18
                            53 3.18 129 3.19 146 3.19   8 3.20  65 3.23  11 3.31 128 3.36
  69  0.857  0.526  1.000- 279 1.94 217 1.94 297 1.96 294 2.00  51 3.08 144 3.12  54 3.13  72 3.16
                            12 3.16 127 3.16 129 3.19 142 3.21 145 3.22  66 3.29 147 3.32   9 3.36
  70  0.874  0.737  0.335- 295 1.93 298 1.96 221 1.99 280 2.02 149 3.15 148 3.18 146 3.19 145 3.21
                            73 3.22  13 3.22  10 3.24  67 3.25  55 3.25 130 3.30  52 3.31 131 3.31
  71  0.858  0.722  0.662- 281 1.92 296 1.98 222 2.00 299 2.00  56 3.03 149 3.14  68 3.15 131 3.17
                           147 3.17  53 3.19 146 3.21 132 3.23 150 3.29  14 3.31
  72  0.853  0.719  0.995- 282 1.91 220 1.94 297 1.98 300 2.00 130 3.05  57 3.07  54 3.13  69 3.16
                           132 3.18  12 3.20  75 3.25 147 3.26 150 3.27 145 3.28 148 3.36
  73  0.877  0.938  0.334- 286 1.97 283 1.98 298 2.00 224 2.03   1 3.14 137 3.15  61 3.20 136 3.21
                            55 3.21  70 3.22  13 3.24 148 3.24 133 3.27 134 3.29 149 3.31  58 3.35
  74  0.862  0.933  0.667- 284 1.94 225 1.94 287 1.95 299 2.01  59 3.11 135 3.14 134 3.16 138 3.16
                            62 3.20  56 3.23 137 3.23 150 3.26  14 3.26 149 3.31   2 3.31
  75  0.872  0.930  0.999- 300 1.95 223 1.98 288 1.99 285 2.01  15 3.14 133 3.17   3 3.19  60 3.20
                           148 3.21 136 3.21 150 3.23 135 3.23  72 3.25  63 3.26 138 3.27  57 3.35
  76  0.138  0.061  0.163- 163 1.95 166 1.97 151 2.02 226 2.04  88 3.11  18 3.16 148 3.20  15 3.20
                            91 3.21  79 3.25   3 3.27  94 3.27  13 3.28   1 3.28 136 3.31  16 3.34
  77  0.133  0.063  0.502- 164 1.99 227 2.00 152 2.00 167 2.01   2 3.13  13 3.13  89 3.18 137 3.19
                            92 3.20 149 3.22  14 3.22  17 3.25  80 3.25  95 3.25  16 3.28   1 3.30
  78  0.135  0.072  0.836- 228 1.96 153 1.97 168 1.98 165 2.01   3 3.10  81 3.12  18 3.15  17 3.17
                           138 3.17  15 3.23  96 3.23  93 3.28  14 3.28   2 3.29 150 3.31  90 3.35
  79  0.134  0.260  0.166- 151 1.92 154 1.96 169 1.99 229 2.01  19 2.96   1 3.11 139 3.14 136 3.16
                             6 3.21   3 3.21  94 3.22  76 3.25  21 3.27  97 3.28  82 3.29
  80  0.135  0.265  0.496- 152 1.94 170 1.95 230 1.97 155 1.99  95 3.13   4 3.14   2 3.15  34 3.17
                             5 3.18  83 3.19   1 3.19 137 3.21  77 3.25  20 3.25 140 3.29
  81  0.125  0.260  0.828- 153 1.92 231 1.95 156 1.97 171 2.05 141 3.08   5 3.10 138 3.10  78 3.12
                             2 3.17   3 3.21   6 3.22  84 3.23  20 3.26  21 3.29  99 3.31
  82  0.132  0.464  0.169- 232 1.94 157 1.98 154 1.98 172 2.01  22 3.10  97 3.15 139 3.20  85 3.20
                             4 3.24   9 3.26 142 3.26   6 3.26   7 3.29  79 3.29  24 3.30 100 3.32
  83  0.129  0.461  0.502- 155 1.90 173 1.94 233 1.99 158 2.05   4 3.09   5 3.14  34 3.18  80 3.19
                           140 3.19   7 3.23 143 3.24  86 3.26   8 3.27 101 3.28  23 3.30  22 3.32
  84  0.132  0.465  0.836- 159 1.92 234 1.95 156 1.96 174 2.00  23 2.98 144 3.16   9 3.16   8 3.18
                           141 3.20   6 3.21 102 3.22  81 3.23  24 3.24  87 3.27   5 3.30  99 3.33
  85  0.130  0.662  0.166- 157 1.91 160 1.95 175 1.97 235 1.98  10 2.99   9 3.16  25 3.20  82 3.20
                            27 3.22  12 3.22 142 3.23  88 3.25 145 3.26 100 3.26 103 3.26   7 3.27
  86  0.128  0.663  0.496- 161 1.91 158 1.95 176 1.99 236 2.00 146 3.07   7 3.10 101 3.13  11 3.14
                            89 3.23 143 3.25  10 3.26  83 3.26  26 3.29   8 3.31  25 3.35 104 3.36
  87  0.135  0.669  0.831- 162 1.94 237 1.97 177 1.97 159 1.98 105 3.13  90 3.14   8 3.16  11 3.18
                            26 3.18  27 3.20 144 3.20   9 3.23 102 3.24 147 3.25  84 3.27  12 3.31
  88  0.137  0.867  0.168- 238 1.92 178 1.95 163 1.95 160 2.03  10 3.09  76 3.11  30 3.13 103 3.13
                           148 3.18  28 3.19  13 3.23  85 3.25  15 3.26  12 3.29  91 3.33 145 3.35
  89  0.141  0.869  0.505- 239 1.91 164 1.94 179 1.99 161 2.04  29 3.07  11 3.12 104 3.17  77 3.18
                            92 3.18  13 3.19 149 3.21  86 3.23  14 3.23 146 3.27  28 3.33
  90  0.136  0.864  0.841- 240 1.96 165 1.99 180 2.00 162 2.01  15 3.08  30 3.12  87 3.14 105 3.16
                            12 3.23 150 3.23  93 3.25 147 3.31  29 3.31  14 3.32  78 3.35  11 3.36
  91  0.344  0.075  0.167- 166 1.96 241 1.97 181 1.97 178 2.00  31 3.06 109 3.16  94 3.16 106 3.17
                            28 3.20  18 3.21  76 3.21  33 3.21 103 3.27  30 3.29  16 3.31  88 3.33
  92  0.335  0.070  0.499- 167 1.91 182 1.96 179 1.98 242 1.99 110 3.11  32 3.12  89 3.18  77 3.20
                            16 3.20  95 3.22 107 3.24  28 3.24 104 3.25  17 3.26  29 3.29  31 3.30
  93  0.337  0.068  0.828- 168 1.95 243 1.96 183 2.01 180 2.02  17 3.10  18 3.19 111 3.23  29 3.23
                           108 3.23  96 3.23  32 3.23  90 3.25 105 3.27  78 3.28  33 3.29
  94  0.337  0.267  0.170- 244 1.85 184 1.94 166 2.04 169 2.06  19 2.95  16 3.11  36 3.14  91 3.16
                           112 3.17 109 3.21  79 3.22  76 3.27  97 3.31  21 3.32
  95  0.331  0.268  0.491- 185 1.89 170 1.93 167 1.97 245 2.04  16 2.97  80 3.13 113 3.16  20 3.19
                           110 3.20  35 3.21  92 3.22  77 3.25  34 3.28  19 3.29
  96  0.339  0.269  0.839- 246 1.95 168 1.96 186 1.97 171 1.99 114 2.93  99 3.07  21 3.09  36 3.15
                            18 3.22  20 3.22  93 3.23  78 3.23  17 3.26 111 3.30
  97  0.331  0.470  0.165- 172 1.95 187 1.96 169 1.98 247 2.17  24 3.07  19 3.08  37 3.12  39 3.13
                            82 3.15 112 3.16 100 3.19  22 3.22  79 3.28  21 3.30  94 3.31
  98  0.394  0.584  0.573- 248 1.90 266 1.98 251 2.06 188 2.20 101 2.51 116 2.52  34 2.59  23 2.60
                            38 2.64  41 2.65
  99  0.336  0.459  0.837- 171 1.93 249 1.96 189 1.96 174 1.98 114 3.06  21 3.07  96 3.07  23 3.08
                            38 3.11  39 3.14  24 3.17 117 3.29  20 3.30 102 3.31  81 3.31  84 3.33
 100  0.337  0.671  0.162- 190 1.94 175 1.99 172 1.99 250 2.00  27 3.10 118 3.18 103 3.18  22 3.19
                            25 3.19  97 3.19  42 3.21 115 3.21  24 3.23  85 3.26  40 3.28  82 3.32
 101  0.326  0.671  0.493- 176 1.92 173 1.99 191 1.99 251 2.10  98 2.51 104 3.12  86 3.13  25 3.14
                            40 3.15  22 3.15  26 3.16  83 3.28
 102  0.333  0.663  0.834- 177 1.93 174 1.93 252 1.98 192 2.00  42 3.14  27 3.17 120 3.21  24 3.22
                            84 3.22  26 3.22 105 3.22 117 3.23  87 3.24  23 3.25  41 3.29  99 3.31
 103  0.331  0.866  0.158- 193 1.93 178 1.94 175 1.94 253 1.98  30 3.03  88 3.13  45 3.16  25 3.18
                           100 3.18  27 3.19 106 3.22  28 3.25  85 3.26  91 3.27  43 3.27 118 3.28
 104  0.338  0.870  0.495- 179 1.92 176 1.96 254 1.97 194 1.97 101 3.12  89 3.17  28 3.18  44 3.19
                           119 3.21  29 3.22  25 3.22  43 3.23 107 3.25  92 3.25  26 3.34  86 3.36
 105  0.331  0.862  0.833- 180 1.94 255 1.97 195 1.99 177 2.00  87 3.13  90 3.16  45 3.17  44 3.19
                            29 3.20 102 3.22 120 3.23  26 3.25  27 3.26  30 3.26  93 3.27 108 3.28
 106  0.534  0.062  0.167- 256 1.95 181 1.96 193 1.96 196 1.97  43 2.99 118 3.15 121 3.15  46 3.16
                            91 3.17 103 3.22 124 3.23  33 3.23  31 3.24  48 3.27  45 3.30 109 3.33
 107  0.538  0.074  0.496- 197 1.91 182 1.98 257 1.98 194 2.02  46 3.13  47 3.13  32 3.15 110 3.16
                           122 3.22 119 3.22 125 3.22  43 3.23  92 3.24 104 3.25  31 3.30  44 3.36
 108  0.536  0.065  0.827- 183 1.93 198 1.96 258 2.01 195 2.02 111 3.17  44 3.17  47 3.20 123 3.22
                           126 3.22 120 3.22  93 3.23  33 3.25  32 3.26  48 3.27 105 3.28  45 3.29
 109  0.539  0.272  0.170- 259 1.85 184 1.95 199 1.98 181 1.99  31 3.03 124 3.10 127 3.11  49 3.15
                            91 3.16  36 3.18  94 3.21  51 3.25 112 3.29  33 3.32 106 3.33
 110  0.528  0.264  0.489- 182 1.87 185 1.89 200 1.96 260 2.13  49 3.04  31 3.05  92 3.11  35 3.15
                           107 3.16 128 3.19  95 3.20  32 3.23 113 3.32 125 3.36
 111  0.541  0.264  0.831- 201 1.93 183 1.96 261 2.02 186 2.05 126 3.09 114 3.16 108 3.17  51 3.17
                            33 3.20  50 3.20  93 3.23 129 3.23  32 3.27  96 3.30  35 3.36
 112  0.528  0.470  0.173- 262 1.94 187 1.96 202 2.04 184 2.04  37 3.06  52 3.07  97 3.16  94 3.17
                            39 3.19 115 3.27 109 3.29  54 3.29 127 3.30  36 3.30
 113  0.522  0.467  0.477- 203 1.95 185 1.96 188 2.10 263 2.22  52 3.07  95 3.16  37 3.16 131 3.21
                            34 3.23 116 3.25 128 3.29 110 3.32
 114  0.521  0.450  0.839- 186 1.91 264 1.93 189 1.97 204 2.03  96 2.93  38 2.97  99 3.06  36 3.12
                           111 3.16  54 3.22  39 3.22 132 3.26 129 3.32  35 3.35
 115  0.541  0.679  0.163- 190 1.94 205 1.97 265 2.03 187 2.05  37 3.03 118 3.07 133 3.15  42 3.16
                            57 3.21 100 3.21  55 3.25 130 3.25 112 3.27  39 3.28  40 3.35
 116  0.547  0.680  0.491- 206 1.83 188 1.95 191 1.98 266 2.00  98 2.52 134 3.00 131 3.04  55 3.06
                            40 3.16 119 3.20  37 3.22 113 3.25  56 3.26  41 3.34
 117  0.536  0.667  0.826- 192 1.90 207 1.91 189 1.95 267 1.99  41 3.10  38 3.13 135 3.15  57 3.15
                           132 3.16  56 3.16 120 3.18  42 3.19 102 3.23  99 3.29
 118  0.536  0.868  0.164- 193 1.98 268 1.98 190 1.99 208 2.00 115 3.07  58 3.10 106 3.15 100 3.18
                            40 3.20  45 3.20 121 3.22  43 3.23 103 3.28  60 3.29 133 3.29  42 3.31
 119  0.540  0.875  0.502- 194 1.97 209 1.98 269 2.01 191 2.02 122 3.10  40 3.19  44 3.19 116 3.20
                           104 3.21  41 3.22 107 3.22 134 3.23  59 3.26  58 3.34
 120  0.532  0.863  0.834- 195 1.94 270 1.94 192 2.00 210 2.00  45 3.12  41 3.13  42 3.14  59 3.17
                           117 3.18  60 3.19 102 3.21 108 3.22 105 3.23  44 3.26 123 3.27 135 3.34
 121  0.733  0.069  0.159- 196 1.91 211 1.95 208 1.96 271 1.99  48 3.08 106 3.15  63 3.15  58 3.16
                           139 3.20 118 3.22 124 3.23  60 3.26  46 3.27 136 3.27 133 3.27  61 3.31
 122  0.734  0.066  0.497- 212 1.96 197 1.97 209 1.98 272 2.03 119 3.10 140 3.16  61 3.18  47 3.19
                            62 3.21  46 3.21 107 3.22 134 3.26 125 3.26 137 3.27  58 3.30  59 3.32
 123  0.736  0.066  0.831- 273 1.94 213 1.98 198 2.01 210 2.02  59 3.05  63 3.15  62 3.19  48 3.19
                            60 3.20 141 3.20 138 3.20 108 3.22 126 3.27 120 3.27  47 3.33 135 3.36
 124  0.730  0.268  0.173- 274 1.93 199 1.94 196 2.01 214 2.04  64 2.97 109 3.10  46 3.14 142 3.17
                           127 3.19  49 3.22  66 3.23 106 3.23 121 3.23  51 3.26  48 3.36
 125  0.740  0.272  0.502- 215 1.95 275 1.96 200 1.97 197 2.02 143 3.02  47 3.13 140 3.14  50 3.15
                           128 3.22 107 3.22  65 3.23 122 3.26  64 3.28  49 3.28  46 3.32 110 3.36
 126  0.734  0.268  0.836- 201 1.93 216 2.00 276 2.00 198 2.02 111 3.09  51 3.12  48 3.17 108 3.22
                           129 3.23  50 3.25 123 3.27  65 3.27 144 3.27 141 3.27  66 3.31  47 3.34
 127  0.731  0.466  0.167- 199 1.93 202 1.97 217 1.98 277 2.03 109 3.11  54 3.13 145 3.15  69 3.16
                            52 3.18 124 3.19  49 3.21 142 3.23  67 3.24  51 3.25 130 3.29 112 3.30
 128  0.724  0.463  0.489- 200 1.93 218 1.98 203 2.00 278 2.06  49 2.95  67 3.05 131 3.17  52 3.18
                           110 3.19  53 3.19 125 3.22 113 3.29  50 3.30 143 3.31  68 3.36 146 3.36
 129  0.736  0.469  0.828- 204 1.94 219 1.94 201 1.95 279 1.99 132 3.05 147 3.10  53 3.12  50 3.18
                            68 3.19  69 3.19 111 3.23 126 3.23 144 3.26  54 3.27  51 3.29 114 3.32
 130  0.741  0.676  0.162- 220 1.93 205 1.99 280 2.02 202 2.02  72 3.05 148 3.09 133 3.12 145 3.13
                            57 3.20  52 3.24 115 3.25  55 3.25 127 3.29  70 3.30  54 3.31
 131  0.725  0.660  0.499- 203 1.86 206 1.92 281 1.96 221 2.01 116 3.04  56 3.09 128 3.17  71 3.17
                            52 3.20 134 3.21 113 3.21  55 3.22  53 3.24 149 3.30  70 3.31
 132  0.724  0.652  0.829- 204 1.92 207 1.94 282 1.96 222 1.98 129 3.05  56 3.10  57 3.14 117 3.16
                            72 3.18  53 3.19 135 3.20  71 3.23 147 3.24 114 3.26  54 3.27
 133  0.741  0.870  0.164- 223 1.93 283 1.99 205 2.00 208 2.01 130 3.12 136 3.14 115 3.15  58 3.15
                            75 3.17  55 3.19  60 3.21 148 3.22  73 3.27 121 3.27 118 3.29
 134  0.735  0.864  0.501- 206 1.88 284 1.98 209 1.99 224 2.00 116 3.00  55 3.16  74 3.16 131 3.21
                           119 3.23 137 3.24  56 3.26 122 3.26 149 3.29  73 3.29  59 3.34
 135  0.736  0.857  0.833- 285 1.92 207 1.93 225 1.95 210 2.02  57 3.12  74 3.14 117 3.15 150 3.15
                            60 3.17 132 3.20  56 3.22  59 3.22  75 3.23 138 3.28 120 3.34 123 3.36
 136  0.935  0.066  0.164- 211 1.95 223 1.96 151 1.97 286 2.01 139 3.10 133 3.14  79 3.16   3 3.21
                            73 3.21  75 3.21   1 3.22  63 3.23  61 3.24 121 3.27 148 3.29  76 3.31
 137  0.937  0.065  0.499- 152 1.96 287 1.99 224 2.01 212 2.02   2 3.14  73 3.15  77 3.19  80 3.21
                            74 3.23  61 3.23 140 3.24 134 3.24  62 3.24   1 3.26 122 3.27 149 3.33
 138  0.935  0.065  0.830- 213 1.96 153 1.97 225 1.97 288 1.97  81 3.10  74 3.16  78 3.17 141 3.19
                           123 3.20   3 3.21  63 3.22  62 3.23   2 3.27  75 3.27 135 3.28 150 3.28
 139  0.939  0.260  0.173- 154 1.95 289 1.95 211 1.96 214 2.03  61 3.09 136 3.10  64 3.14  79 3.14
                             4 3.16  82 3.20 121 3.20  66 3.21   6 3.26 142 3.33  63 3.33
 140  0.930  0.263  0.505- 290 1.95 155 1.96 212 1.96 215 1.99  62 3.09 125 3.14  65 3.14 122 3.16
                           143 3.18   5 3.18   4 3.19  83 3.19 137 3.24  61 3.27  80 3.29
 141  0.935  0.264  0.836- 213 1.94 291 1.97 216 1.98 156 1.98  81 3.08  63 3.14   6 3.18 138 3.19
                            84 3.20  65 3.20 123 3.20  62 3.25 126 3.27  66 3.28 144 3.29   5 3.31
 142  0.929  0.462  0.165- 217 1.93 214 1.93 292 1.95 157 2.00  66 3.08  64 3.09 124 3.17  69 3.21
                           145 3.21  85 3.23 127 3.23  82 3.26   9 3.27   7 3.27  67 3.31 139 3.33
 143  0.928  0.460  0.505- 215 1.92 158 1.94 293 1.94 218 2.00 125 3.02  68 3.08  65 3.14 140 3.18
                             7 3.20 146 3.24  83 3.24  67 3.25  86 3.25   8 3.26 128 3.31
 144  0.938  0.469  0.844- 294 1.94 159 1.98 219 2.04 216 2.04   9 3.07  69 3.12  84 3.16 147 3.17
                            87 3.20   8 3.24 129 3.26 126 3.27  66 3.27 141 3.29  65 3.33
 145  0.928  0.661  0.166- 220 1.95 295 1.96 217 1.98 160 2.01  12 3.11  10 3.13 130 3.13 127 3.15
                           148 3.18 142 3.21  70 3.21  69 3.22  85 3.26  67 3.26  72 3.28  88 3.35
 146  0.939  0.666  0.498- 218 1.98 296 1.98 161 1.99 221 2.00  86 3.07 149 3.12  67 3.18  70 3.19
                            68 3.19  11 3.19  71 3.21 143 3.24  89 3.27  10 3.35 128 3.36
 147  0.930  0.661  0.826- 222 1.94 219 1.96 297 1.99 162 2.00 129 3.10  71 3.17 144 3.17  68 3.18
                           150 3.18 132 3.24  87 3.25  72 3.26  12 3.27  11 3.28  90 3.31  69 3.32
 148  0.938  0.863  0.166- 163 1.93 223 1.99 220 1.99 298 2.01 130 3.09 145 3.18  88 3.18  70 3.18
                            76 3.20  75 3.21  15 3.21 133 3.22  73 3.24 136 3.29  13 3.33  72 3.36
 149  0.937  0.859  0.504- 164 1.95 221 1.95 224 1.97 299 1.98 146 3.12  71 3.14  14 3.15  70 3.15
                            89 3.21  77 3.22  13 3.25 134 3.29 131 3.30  73 3.31  74 3.31 137 3.33
 150  0.934  0.862  0.830- 165 2.00 225 2.00 300 2.00 222 2.04  14 3.09 135 3.15 147 3.18  15 3.20
                            90 3.23  75 3.23  74 3.26  72 3.27 138 3.28  71 3.29  78 3.31
 151  0.069  0.130  0.125-  79 1.92 136 1.97   3 2.01  76 2.02
 152  0.069  0.133  0.458-  80 1.94 137 1.96  77 2.00   1 2.02
 153  0.066  0.132  0.784-  81 1.92   2 1.96 138 1.97  78 1.97
 154  0.069  0.329  0.128- 139 1.95  79 1.96  82 1.98   6 2.01
 155  0.063  0.331  0.465-  83 1.90 140 1.96   4 1.96  80 1.99
 156  0.066  0.335  0.787-   5 1.94  84 1.96  81 1.97 141 1.98
 157  0.066  0.531  0.128-  85 1.91  82 1.98 142 2.00   9 2.02
 158  0.058  0.528  0.461-   7 1.93 143 1.94  86 1.95  83 2.05
 159  0.070  0.533  0.797-  84 1.92   8 1.97  87 1.98 144 1.98
 160  0.065  0.729  0.127-  85 1.95  12 1.95 145 2.01  88 2.03
 161  0.072  0.735  0.454-  86 1.91 146 1.99  89 2.04  10 2.10
 162  0.067  0.732  0.790-  87 1.94 147 2.00  11 2.01  90 2.01
 163  0.067  0.928  0.124- 148 1.93  76 1.95  88 1.95  15 2.00
 164  0.068  0.927  0.463-  89 1.94 149 1.95  13 1.96  77 1.99
 165  0.073  0.935  0.797-  90 1.99 150 2.00  14 2.01  78 2.01
 166  0.271  0.132  0.121-  18 1.95  91 1.96  76 1.97  94 2.04
 167  0.268  0.132  0.457-  92 1.91  16 1.92  95 1.97  77 2.01
 168  0.270  0.137  0.796-  93 1.95  96 1.96  17 1.97  78 1.98
 169  0.268  0.336  0.124-  97 1.98  79 1.99  21 2.02  94 2.06
 170  0.264  0.331  0.447-  34 1.84  95 1.93  80 1.95  19 2.08
 171  0.266  0.330  0.793-  99 1.93  96 1.99  20 2.01  81 2.05
 172  0.266  0.536  0.122-  24 1.93  97 1.95 100 1.99  82 2.01
 173  0.258  0.535  0.455-  34 1.89  83 1.94 101 1.99  22 2.00
 174  0.270  0.530  0.802- 102 1.93  23 1.94  99 1.98  84 2.00
 175  0.263  0.732  0.123- 103 1.94  27 1.96  85 1.97 100 1.99
 176  0.263  0.738  0.455- 101 1.92 104 1.96  86 1.99  25 2.03
 177  0.268  0.727  0.790- 102 1.93  26 1.97  87 1.97 105 2.00
 178  0.270  0.939  0.127- 103 1.94  30 1.95  88 1.95  91 2.00
 179  0.273  0.936  0.458- 104 1.92  92 1.98  89 1.99  28 2.02
 180  0.268  0.929  0.790- 105 1.94  29 1.97  90 2.00  93 2.02
 181  0.478  0.138  0.126- 106 1.96  91 1.97 109 1.99  33 2.02
 182  0.466  0.136  0.454- 110 1.87  92 1.96 107 1.98  31 2.02
 183  0.473  0.133  0.787- 108 1.93 111 1.96  93 2.01  32 2.02
 184  0.468  0.333  0.129-  94 1.94  36 1.95 109 1.95 112 2.04
 185  0.461  0.329  0.458- 110 1.89  95 1.89 113 1.96
 186  0.467  0.328  0.786- 114 1.91  96 1.97  35 2.04 111 2.05
 187  0.465  0.538  0.127- 112 1.96  39 1.96  97 1.96 115 2.05
 188  0.454  0.548  0.462-  34 1.89 116 1.95 113 2.10  98 2.20  37 2.25
 189  0.470  0.531  0.798-  38 1.87 117 1.95  99 1.96 114 1.97
 190  0.467  0.735  0.118- 100 1.94 115 1.94  42 1.95 118 1.99
 191  0.465  0.737  0.464- 116 1.98 101 1.99 119 2.02  40 2.02
 192  0.467  0.729  0.790- 117 1.90  41 1.92 102 2.00 120 2.00
 193  0.464  0.931  0.124- 103 1.93 106 1.96 118 1.98  45 2.01
 194  0.472  0.937  0.454- 104 1.97 119 1.97  43 2.02 107 2.02
 195  0.465  0.927  0.790- 120 1.94  44 1.95 105 1.99 108 2.02
 196  0.667  0.135  0.125- 121 1.91 106 1.97  48 2.00 124 2.01
 197  0.669  0.136  0.459- 107 1.91 122 1.97  46 2.00 125 2.02
 198  0.669  0.134  0.787- 108 1.96 123 2.01  47 2.01 126 2.02
 199  0.671  0.337  0.124- 127 1.93 124 1.94 109 1.98  51 1.98
 200  0.665  0.329  0.460- 128 1.93  49 1.94 110 1.96 125 1.97
 201  0.672  0.335  0.793- 126 1.93 111 1.93 129 1.95  50 2.02
 202  0.665  0.536  0.129- 127 1.97  54 2.02 130 2.02 112 2.04
 203  0.660  0.537  0.454- 131 1.86 113 1.95  52 2.00 128 2.00
 204  0.656  0.521  0.791- 132 1.92 129 1.94  53 2.02 114 2.03
 205  0.671  0.738  0.114-  57 1.94 115 1.97 130 1.99 133 2.00
 206  0.674  0.738  0.459- 116 1.83 134 1.88 131 1.92  55 2.00
 207  0.666  0.727  0.791- 117 1.91 135 1.93 132 1.94  56 1.97
 208  0.671  0.935  0.122- 121 1.96 118 2.00 133 2.01  60 2.01
 209  0.672  0.933  0.454- 122 1.98 119 1.98 134 1.99  58 2.07
 210  0.668  0.927  0.794-  59 1.89 120 2.00 135 2.02 123 2.02
 211  0.867  0.131  0.125- 136 1.95 121 1.95 139 1.96  63 2.02
 212  0.867  0.133  0.457- 122 1.96  61 1.96 140 1.96 137 2.02
 213  0.870  0.134  0.791- 141 1.94 138 1.96 123 1.98  62 1.99
 214  0.868  0.328  0.133- 142 1.93  66 1.94 139 2.03 124 2.04
 215  0.869  0.333  0.456- 143 1.92 125 1.95 140 1.99  64 2.10
 216  0.870  0.333  0.796- 141 1.98  65 1.99 126 2.00 144 2.04
 217  0.864  0.527  0.123- 142 1.93  69 1.94 127 1.98 145 1.98
 218  0.863  0.530  0.462-  67 1.97 128 1.98 146 1.98 143 2.00
 219  0.867  0.529  0.786- 129 1.94 147 1.96  68 1.96 144 2.04
 220  0.870  0.731  0.117- 130 1.93  72 1.94 145 1.95 148 1.99
 221  0.863  0.727  0.461- 149 1.95  70 1.99 146 2.00 131 2.01
 222  0.858  0.723  0.789- 147 1.94 132 1.98  71 2.00 150 2.04
 223  0.873  0.933  0.125- 133 1.93 136 1.96  75 1.98 148 1.99
 224  0.872  0.928  0.462- 149 1.97 134 2.00 137 2.01  73 2.03
 225  0.868  0.931  0.791-  74 1.94 135 1.95 138 1.97 150 2.00
 226  0.139  0.065  0.292-  13 1.97   1 2.01  16 2.02  76 2.04
 227  0.133  0.062  0.629-  14 1.96   2 1.96  17 1.98  77 2.00
 228  0.132  0.062  0.960-  78 1.96   3 1.96  15 1.96  18 1.98
 229  0.128  0.268  0.293-  19 1.92   1 1.95   4 1.98  79 2.01
 230  0.139  0.266  0.622-   2 1.92   5 1.93  20 1.94  80 1.97
 231  0.134  0.265  0.952-  81 1.95   6 1.96  21 1.97   3 1.99
 232  0.127  0.468  0.292-  82 1.94   7 1.94  22 1.99   4 2.00
 233  0.130  0.464  0.628-  23 1.92   8 1.96   5 1.97  83 1.99
 234  0.137  0.463  0.960-  84 1.95   6 1.98  24 1.98   9 2.03
 235  0.135  0.660  0.292-  10 1.90   7 1.97  85 1.98  25 1.99
 236  0.133  0.661  0.623-  11 1.94   8 1.96  26 1.97  86 2.00
 237  0.132  0.668  0.956-  27 1.96   9 1.96  87 1.97  12 2.01
 238  0.140  0.865  0.290-  88 1.92  10 1.98  28 1.99  13 2.00
 239  0.134  0.867  0.626-  89 1.91  29 1.95  11 1.95  14 2.00
 240  0.131  0.859  0.965-  15 1.93  30 1.95  90 1.96  12 1.99
 241  0.339  0.071  0.293-  31 1.91  28 1.95  91 1.97  16 2.07
 242  0.333  0.063  0.625-  32 1.96  92 1.99  29 2.00  17 2.02
 243  0.338  0.063  0.953-  93 1.96  18 1.98  33 2.02  30 2.04
 244  0.332  0.271  0.288-  19 1.80  94 1.85  16 1.90
 245  0.335  0.264  0.620-  20 1.88  35 1.93  17 2.00  95 2.04
 246  0.333  0.262  0.962-  36 1.94  96 1.95  21 1.95  18 2.00
 247  0.327  0.477  0.303-  22 1.84  37 2.00  19 2.09  97 2.17  34 2.31
 248  0.336  0.464  0.631-  98 1.90  23 1.96  20 2.05  38 2.06
 249  0.334  0.462  0.961-  24 1.89  39 1.89  21 1.90  99 1.96
 250  0.338  0.674  0.289-  25 1.93  40 1.94  22 1.95 100 2.00
 251  0.336  0.661  0.625-  26 2.00  98 2.06  41 2.07 101 2.10  23 2.32
 252  0.334  0.663  0.960-  27 1.93  42 1.94  24 1.98 102 1.98
 253  0.337  0.870  0.284-  25 1.94  28 1.94  43 1.96 103 1.98
 254  0.334  0.859  0.620-  44 1.91 104 1.97  26 1.98  29 2.02
 255  0.331  0.860  0.958- 105 1.97  45 1.97  30 2.01  27 2.02
 256  0.536  0.076  0.290-  46 1.92  43 1.92 106 1.95  31 1.97
 257  0.534  0.067  0.621-  47 1.92  32 1.95 107 1.98  44 2.05
 258  0.535  0.061  0.955-  45 1.99  33 1.99  48 2.00 108 2.01
 259  0.534  0.272  0.287- 109 1.85  31 1.87  49 1.96
 260  0.539  0.266  0.624-  32 1.93  35 1.94  50 1.97 110 2.13
 261  0.537  0.269  0.960-  51 1.92  33 1.98  36 1.99 111 2.02
 262  0.533  0.490  0.295-  37 1.84  52 1.90 112 1.94
 263  0.531  0.464  0.617-  38 1.83  35 1.99  53 1.99 113 2.22
 264  0.523  0.458  0.962- 114 1.93  36 1.94  39 1.96  54 2.02
 265  0.541  0.688  0.291-  37 1.92  40 1.97  55 1.97 115 2.03
 266  0.526  0.665  0.616-  41 1.95  98 1.98 116 2.00  56 2.17  38 2.34
 267  0.531  0.658  0.953-  57 1.95  39 1.97  42 1.98 117 1.99
 268  0.534  0.874  0.290-  40 1.94  58 1.94  43 1.97 118 1.98
 269  0.538  0.872  0.629-  41 1.93  44 1.96  59 1.98 119 2.01
 270  0.535  0.863  0.958- 120 1.94  45 1.95  42 1.96  60 2.00
 271  0.737  0.072  0.286-  61 1.96  58 1.98  46 1.98 121 1.99
 272  0.733  0.068  0.626-  47 1.95  62 1.95  59 1.97 122 2.03
 273  0.733  0.061  0.955-  63 1.94 123 1.94  60 1.95  48 1.97
 274  0.726  0.267  0.296-  64 1.91 124 1.93  46 1.97  49 2.01
 275  0.740  0.268  0.626-  47 1.93 125 1.96  50 1.96  65 1.99
 276  0.736  0.264  0.964-  48 1.92  51 1.97  66 1.99 126 2.00
 277  0.732  0.472  0.296-  67 1.92  52 1.94  49 1.96 127 2.03
 278  0.735  0.463  0.619-  53 1.92  50 1.93  68 1.94 128 2.06
 279  0.728  0.462  0.955-  54 1.92  69 1.94  51 1.94 129 1.99
 280  0.739  0.675  0.290-  55 1.94  52 2.01 130 2.02  70 2.02
 281  0.728  0.654  0.624-  56 1.88  71 1.92 131 1.96  53 1.97
 282  0.724  0.652  0.953-  72 1.91  57 1.93  54 1.96 132 1.96
 283  0.744  0.878  0.291-  58 1.94  73 1.98 133 1.99  55 2.01
 284  0.730  0.862  0.626-  74 1.94 134 1.98  59 2.03  56 2.04
 285  0.737  0.859  0.955- 135 1.92  60 1.97  57 1.99  75 2.01
 286  0.940  0.071  0.292-   1 1.92  73 1.97  61 1.97 136 2.01
 287  0.931  0.065  0.625-  74 1.95  62 1.97 137 1.99   2 2.02
 288  0.936  0.064  0.955-   3 1.94 138 1.97  75 1.99  63 2.01
 289  0.932  0.267  0.296-  64 1.93 139 1.95   4 1.96  61 1.97
 290  0.938  0.266  0.629-  62 1.93 140 1.95   5 1.95  65 1.95
 291  0.935  0.262  0.961-  63 1.94   6 1.95 141 1.97  66 1.99
 292  0.929  0.468  0.288- 142 1.95  67 1.95   7 1.98  64 1.99
 293  0.935  0.465  0.628-   8 1.94 143 1.94  65 1.95  68 1.95
 294  0.936  0.466  0.967- 144 1.94   9 1.96  69 2.00  66 2.03
 295  0.929  0.663  0.291-  70 1.93 145 1.96  67 2.01  10 2.02
 296  0.938  0.667  0.624-  11 1.98  71 1.98 146 1.98  68 2.00
 297  0.923  0.656  0.953-  69 1.96  12 1.97  72 1.98 147 1.99
 298  0.945  0.870  0.293-  70 1.96  13 1.97  73 2.00 148 2.01
 299  0.927  0.860  0.629- 149 1.98  14 2.00  71 2.00  74 2.01
 300  0.929  0.856  0.957-  75 1.95  72 2.00  15 2.00 150 2.00
 

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)
     0.070673415  0.134615559  0.329721247
     0.069960401  0.135253776  0.660111167
     0.066628556  0.131241334  0.997072458
     0.063493688  0.334669510  0.340571278
     0.071416956  0.329059914  0.664075260
     0.068159447  0.328455276  0.000341405
     0.059002995  0.529649374  0.337952669
     0.065286009  0.531224124  0.671705761
     0.071345192  0.536165749  0.999375283
     0.070070707  0.727509349  0.320057904
     0.073846679  0.732801539  0.662118839
     0.053002493  0.723225492  0.002739071
     0.076395566  0.934429834  0.338478824
     0.062393182  0.929344631  0.669529512
     0.066157105  0.928082281  0.996587338
     0.274625961  0.146371526  0.336119541
     0.266517347  0.131992903  0.671143992
     0.267209757  0.124294930  0.997479393
     0.263519770  0.328269421  0.315115146
     0.268513743  0.322285928  0.665608281
     0.266768286  0.330509333  0.995326402
     0.263168721  0.541445744  0.328093698
     0.252512900  0.507025652  0.680340130
     0.271536312  0.528084050  0.000085099
     0.272161226  0.739728240  0.326168499
     0.265888998  0.726564402  0.665367950
     0.263176120  0.722817230  0.999328543
     0.274939895  0.937568619  0.330116473
     0.266977409  0.926951099  0.665034100
     0.263858881  0.928091006  0.003509233
     0.469968894  0.145387512  0.326439018
     0.468384518  0.134257133  0.658921711
     0.473567204  0.133651592  0.998356139
     0.321000013  0.462334994  0.448868659
     0.466680261  0.328107145  0.656011338
     0.463771675  0.328221022  0.005053908
     0.468830186  0.554174120  0.320140195
     0.471336897  0.515113727  0.680402377
     0.461187067  0.528388884  0.002814005
     0.466518227  0.744363755  0.336064410
     0.476336189  0.740476435  0.668067460
     0.467489056  0.728527797  0.993983195
     0.468899683  0.943835805  0.325763319
     0.461254088  0.928811480  0.666021452
     0.465176480  0.926303378  0.996058677
     0.664465939  0.131509429  0.331586349
     0.665594961  0.135105198  0.659288637
     0.670335505  0.131023183  0.997775491
     0.662704212  0.339552516  0.337045366
     0.672363769  0.335128740  0.664800656
     0.668473448  0.332230632  0.997991536
     0.662867484  0.538008966  0.326926842
     0.663580980  0.520278575  0.662870470
     0.661234710  0.522257534  0.001486723
     0.674671523  0.741756236  0.331912062
     0.670983498  0.723493255  0.665576825
     0.663416557  0.722805226  0.991302928
     0.668295070  0.936210540  0.322131165
     0.670681166  0.937594136  0.674396747
     0.672484858  0.928509334  0.994319744
     0.867076636  0.131961202  0.332848861
     0.865991931  0.133795254  0.664438950
     0.864433658  0.128962427  0.996104412
     0.859649462  0.330240949  0.322290247
     0.873590422  0.333540553  0.669632180
     0.868735985  0.327676057  0.009515911
     0.860364588  0.528517588  0.337249545
     0.866077612  0.529948076  0.661383969
     0.857425760  0.525827495  0.999908350
     0.874272110  0.736940145  0.334872538
     0.858484158  0.721730236  0.662045156
     0.852598589  0.719450341  0.995214566
     0.877174615  0.938150249  0.333520316
     0.861514297  0.932662832  0.667212866
     0.871860671  0.930178825  0.999412435
     0.137788376  0.060679861  0.162511145
     0.133220276  0.062549804  0.502043101
     0.134893104  0.071715428  0.835647687
     0.133632628  0.260137597  0.166144258
     0.135289883  0.265323238  0.496400700
     0.124593270  0.260325231  0.828456578
     0.132150442  0.463642877  0.169271911
     0.129492368  0.460629787  0.501916890
     0.131619714  0.464514837  0.835797803
     0.130374739  0.661617379  0.166347431
     0.127949711  0.662533042  0.496085387
     0.135164511  0.669188010  0.831100608
     0.137471906  0.867201803  0.167705119
     0.141193947  0.869370173  0.505130126
     0.136336893  0.864486801  0.840655935
     0.344018200  0.074791177  0.167206479
     0.335488407  0.070361625  0.499044692
     0.336537216  0.067874615  0.828009506
     0.337153248  0.267330926  0.170343407
     0.330914597  0.268067848  0.491084818
     0.338619339  0.269459729  0.838594187
     0.331027226  0.469888838  0.165041861
     0.394427523  0.583570046  0.573234217
     0.335901118  0.459083592  0.836957653
     0.337297031  0.671141813  0.161705251
     0.326065951  0.670525789  0.492786107
     0.333059250  0.663090935  0.834164167
     0.331184368  0.865831348  0.157859590
     0.338417988  0.869936040  0.495351591
     0.331254274  0.862384767  0.833195949
     0.534470897  0.062492212  0.167284015
     0.538187270  0.073775400  0.495702909
     0.535983285  0.065414993  0.827226871
     0.539061939  0.271859146  0.169951836
     0.527785593  0.264392613  0.488942349
     0.540619210  0.264354341  0.831429599
     0.527506993  0.470095483  0.173161025
     0.522483961  0.467420584  0.476995514
     0.521244980  0.450385171  0.839063587
     0.540894420  0.679421666  0.162715295
     0.547300530  0.680220660  0.490619093
     0.535542171  0.667343592  0.826360427
     0.535623907  0.867529504  0.164365852
     0.540495269  0.875002666  0.501926549
     0.532062031  0.863262726  0.834302391
     0.733310037  0.069367886  0.159242902
     0.734195305  0.066413291  0.497129212
     0.735748065  0.065514193  0.831281091
     0.729627170  0.267800665  0.173028413
     0.739927634  0.271954992  0.501652899
     0.733985111  0.267510818  0.836406246
     0.730655995  0.466385379  0.166616335
     0.724453088  0.463441508  0.488867997
     0.736367334  0.469462352  0.828006553
     0.741352963  0.676112035  0.161538161
     0.725296011  0.660375032  0.498986185
     0.723586783  0.652231721  0.828588366
     0.741204908  0.870078942  0.164180040
     0.735453718  0.864405585  0.500593195
     0.736365051  0.856881940  0.832660732
     0.934957292  0.066280744  0.164271116
     0.936635751  0.065367098  0.499097973
     0.934677783  0.065350525  0.829684040
     0.938781416  0.260266078  0.173013941
     0.930210329  0.263010340  0.505010179
     0.935350078  0.263693821  0.836113918
     0.928990032  0.462062507  0.164627281
     0.927644721  0.459505539  0.504585583
     0.938023499  0.469254823  0.843852750
     0.927706011  0.660827754  0.166302876
     0.938739531  0.665706761  0.498111178
     0.929509515  0.661351209  0.826419323
     0.937804448  0.863211754  0.166202667
     0.936725465  0.858660454  0.503527852
     0.934481404  0.861593048  0.830173890
     0.068969106  0.130335700  0.124867813
     0.069323582  0.133117530  0.458154882
     0.066191672  0.132199913  0.784369409
     0.069002255  0.329404308  0.127926748
     0.063094487  0.331090319  0.465256531
     0.066228270  0.335086078  0.786816717
     0.066173949  0.531485725  0.127691336
     0.057708611  0.528286805  0.460876000
     0.069596236  0.532770137  0.796626377
     0.064947080  0.728900918  0.126512763
     0.072093286  0.734972294  0.453511143
     0.067047539  0.732235556  0.789508780
     0.067297455  0.927944379  0.123552305
     0.068419123  0.926942581  0.462691761
     0.072544774  0.934673208  0.796639370
     0.270836721  0.131945890  0.121271528
     0.268028474  0.131850325  0.457469058
     0.269990820  0.136931453  0.796466741
     0.267671120  0.335561911  0.123600761
     0.263747594  0.330545572  0.447250665
     0.266095202  0.330012033  0.793318998
     0.265654800  0.535529777  0.122129101
     0.258080870  0.534512965  0.455000341
     0.270032703  0.529769354  0.801774867
     0.262855867  0.732121190  0.123236968
     0.262826510  0.737715420  0.454609745
     0.268334432  0.727392334  0.790419059
     0.269503649  0.938638585  0.126862911
     0.273440184  0.936212847  0.458320570
     0.268033933  0.929378109  0.789959583
     0.477909728  0.137994143  0.126381995
     0.466357362  0.135875613  0.454343667
     0.473070689  0.132966324  0.786926745
     0.468316090  0.332960462  0.128878451
     0.461317697  0.328699586  0.458193184
     0.466801180  0.327814119  0.785830701
     0.465180270  0.538190723  0.127068262
     0.453696691  0.547859900  0.462262317
     0.469684551  0.531002597  0.798149638
     0.467297573  0.735123307  0.117739059
     0.465364623  0.736501473  0.464423128
     0.467206330  0.728855757  0.789926341
     0.464185969  0.930558281  0.123684986
     0.471900025  0.937112117  0.453635463
     0.465485549  0.926540058  0.790125391
     0.667227912  0.134657471  0.124721098
     0.668521250  0.135615881  0.458803869
     0.669171700  0.133930776  0.786973643
     0.671163435  0.336952959  0.123921709
     0.664574820  0.329134771  0.459967910
     0.672304258  0.335189837  0.793395219
     0.664855152  0.535781414  0.129232089
     0.659758576  0.536928753  0.453812883
     0.656414293  0.521187098  0.790845377
     0.670933687  0.738010839  0.114170965
     0.673559480  0.737942828  0.458757561
     0.665987122  0.726763906  0.790679004
     0.670698643  0.935335011  0.121766773
     0.671533715  0.933085492  0.453695485
     0.668288110  0.926805738  0.793915534
     0.867256166  0.130835447  0.124570367
     0.867152772  0.132924413  0.457305049
     0.869884166  0.134014894  0.790679669
     0.868195768  0.328321649  0.132542117
     0.869406622  0.333186663  0.455709930
     0.869757146  0.332883122  0.796298387
     0.863565961  0.527176731  0.123304946
     0.863045490  0.530018499  0.462279053
     0.867042698  0.528799691  0.785777602
     0.869889375  0.731482270  0.117483142
     0.863176077  0.727316788  0.460967723
     0.858493325  0.723047112  0.788958193
     0.872564652  0.932727043  0.125366617
     0.872287955  0.927695027  0.461972459
     0.867618567  0.931081623  0.790600552
     0.139320566  0.065458745  0.291934315
     0.132730268  0.062063304  0.628900509
     0.131793773  0.062353870  0.959649599
     0.127970916  0.267890297  0.293099314
     0.138505106  0.266095075  0.621868166
     0.134235329  0.264564211  0.952256862
     0.126572450  0.467649479  0.292365112
     0.129661259  0.464194173  0.628060361
     0.136821310  0.462935712  0.959568475
     0.135212828  0.660473804  0.291921148
     0.133207052  0.660622073  0.623109826
     0.131739533  0.668137605  0.955973305
     0.139602243  0.865284166  0.289721258
     0.134424493  0.866552251  0.626306524
     0.131100276  0.859129018  0.964810820
     0.339041086  0.071050232  0.292572437
     0.333110529  0.063351659  0.625337619
     0.338229051  0.062730277  0.952544471
     0.332193047  0.271429232  0.287661864
     0.334620543  0.263635563  0.620222341
     0.333475474  0.262264693  0.962130954
     0.327076346  0.476787492  0.302607192
     0.335988243  0.463904944  0.630519842
     0.333606420  0.461572861  0.961445227
     0.338351231  0.673942315  0.288746424
     0.336490845  0.660830088  0.624870629
     0.333753370  0.662573786  0.960186803
     0.337024043  0.870370827  0.283736583
     0.334490662  0.858913973  0.620349152
     0.330726350  0.859909057  0.958085628
     0.535620873  0.075948598  0.290289540
     0.534399914  0.066619266  0.621412210
     0.535370586  0.061038318  0.955215520
     0.533692032  0.271838799  0.287199294
     0.539117350  0.266443581  0.623781655
     0.537434154  0.268528849  0.959938371
     0.533013043  0.489601298  0.295457078
     0.530686145  0.463798612  0.617411206
     0.523434284  0.458215301  0.961748144
     0.541397086  0.687847658  0.291489337
     0.526491004  0.664588189  0.616319311
     0.530707281  0.657690380  0.952814980
     0.533737099  0.873505072  0.290190260
     0.538235934  0.872174458  0.629450088
     0.534895840  0.862835490  0.957564813
     0.737044969  0.072063360  0.285556788
     0.732954222  0.067869520  0.626365767
     0.733297163  0.061163335  0.954823803
     0.726287694  0.266738896  0.295899946
     0.739662266  0.268355590  0.626300759
     0.736074243  0.263591966  0.963688889
     0.731619145  0.472082860  0.295504402
     0.735393892  0.463476852  0.619286535
     0.728324081  0.462073431  0.954540942
     0.738849320  0.675452595  0.289586114
     0.727646442  0.654357418  0.623606274
     0.724189613  0.651974814  0.953356115
     0.744160297  0.877960747  0.290581455
     0.730175419  0.862453181  0.626348281
     0.736951633  0.859067318  0.954827744
     0.939743931  0.071041767  0.291692801
     0.930851870  0.064562741  0.625250194
     0.935945201  0.063783190  0.954964100
     0.932324836  0.267406697  0.296481907
     0.937745094  0.265929650  0.628500504
     0.935293844  0.262140149  0.961332657
     0.928630034  0.467997337  0.288393758
     0.935463171  0.464770670  0.627689510
     0.935506686  0.465555513  0.967143797
     0.929036225  0.662698580  0.290902591
     0.938341873  0.666780448  0.624082859
     0.923092587  0.656267695  0.952927455
     0.944902187  0.869632180  0.293450408
     0.926636878  0.860117432  0.628914035
     0.929470514  0.856259324  0.957456126

  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) 
   0.07067342  0.13461556  0.32972125
   0.06996040  0.13525378  0.66011117
   0.06662856  0.13124133  0.99707246
   0.06349369  0.33466951  0.34057128
   0.07141696  0.32905991  0.66407526
   0.06815945  0.32845528  0.00034140
   0.05900299  0.52964937  0.33795267
   0.06528601  0.53122412  0.67170576
   0.07134519  0.53616575  0.99937528
   0.07007071  0.72750935  0.32005790
   0.07384668  0.73280154  0.66211884
   0.05300249  0.72322549  0.00273907
   0.07639557  0.93442983  0.33847882
   0.06239318  0.92934463  0.66952951
   0.06615711  0.92808228  0.99658734
   0.27462596  0.14637153  0.33611954
   0.26651735  0.13199290  0.67114399
   0.26720976  0.12429493  0.99747939
   0.26351977  0.32826942  0.31511515
   0.26851374  0.32228593  0.66560828
   0.26676829  0.33050933  0.99532640
   0.26316872  0.54144574  0.32809370
   0.25251290  0.50702565  0.68034013
   0.27153631  0.52808405  0.00008510
   0.27216123  0.73972824  0.32616850
   0.26588900  0.72656440  0.66536795
   0.26317612  0.72281723  0.99932854
   0.27493990  0.93756862  0.33011647
   0.26697741  0.92695110  0.66503410
   0.26385888  0.92809101  0.00350923
   0.46996889  0.14538751  0.32643902
   0.46838452  0.13425713  0.65892171
   0.47356720  0.13365159  0.99835614
   0.32100001  0.46233499  0.44886866
   0.46668026  0.32810715  0.65601134
   0.46377167  0.32822102  0.00505391
   0.46883019  0.55417412  0.32014020
   0.47133690  0.51511373  0.68040238
   0.46118707  0.52838888  0.00281400
   0.46651823  0.74436375  0.33606441
   0.47633619  0.74047643  0.66806746
   0.46748906  0.72852780  0.99398320
   0.46889968  0.94383580  0.32576332
   0.46125409  0.92881148  0.66602145
   0.46517648  0.92630338  0.99605868
   0.66446594  0.13150943  0.33158635
   0.66559496  0.13510520  0.65928864
   0.67033550  0.13102318  0.99777549
   0.66270421  0.33955252  0.33704537
   0.67236377  0.33512874  0.66480066
   0.66847345  0.33223063  0.99799154
   0.66286748  0.53800897  0.32692684
   0.66358098  0.52027858  0.66287047
   0.66123471  0.52225753  0.00148672
   0.67467152  0.74175624  0.33191206
   0.67098350  0.72349326  0.66557683
   0.66341656  0.72280523  0.99130293
   0.66829507  0.93621054  0.32213116
   0.67068117  0.93759414  0.67439675
   0.67248486  0.92850933  0.99431974
   0.86707664  0.13196120  0.33284886
   0.86599193  0.13379525  0.66443895
   0.86443366  0.12896243  0.99610441
   0.85964946  0.33024095  0.32229025
   0.87359042  0.33354055  0.66963218
   0.86873598  0.32767606  0.00951591
   0.86036459  0.52851759  0.33724954
   0.86607761  0.52994808  0.66138397
   0.85742576  0.52582749  0.99990835
   0.87427211  0.73694014  0.33487254
   0.85848416  0.72173024  0.66204516
   0.85259859  0.71945034  0.99521457
   0.87717461  0.93815025  0.33352032
   0.86151430  0.93266283  0.66721287
   0.87186067  0.93017883  0.99941244
   0.13778838  0.06067986  0.16251115
   0.13322028  0.06254980  0.50204310
   0.13489310  0.07171543  0.83564769
   0.13363263  0.26013760  0.16614426
   0.13528988  0.26532324  0.49640070
   0.12459327  0.26032523  0.82845658
   0.13215044  0.46364288  0.16927191
   0.12949237  0.46062979  0.50191689
   0.13161971  0.46451484  0.83579780
   0.13037474  0.66161738  0.16634743
   0.12794971  0.66253304  0.49608539
   0.13516451  0.66918801  0.83110061
   0.13747191  0.86720180  0.16770512
   0.14119395  0.86937017  0.50513013
   0.13633689  0.86448680  0.84065594
   0.34401820  0.07479118  0.16720648
   0.33548841  0.07036163  0.49904469
   0.33653722  0.06787461  0.82800951
   0.33715325  0.26733093  0.17034341
   0.33091460  0.26806785  0.49108482
   0.33861934  0.26945973  0.83859419
   0.33102723  0.46988884  0.16504186
   0.39442752  0.58357005  0.57323422
   0.33590112  0.45908359  0.83695765
   0.33729703  0.67114181  0.16170525
   0.32606595  0.67052579  0.49278611
   0.33305925  0.66309094  0.83416417
   0.33118437  0.86583135  0.15785959
   0.33841799  0.86993604  0.49535159
   0.33125427  0.86238477  0.83319595
   0.53447090  0.06249221  0.16728402
   0.53818727  0.07377540  0.49570291
   0.53598329  0.06541499  0.82722687
   0.53906194  0.27185915  0.16995184
   0.52778559  0.26439261  0.48894235
   0.54061921  0.26435434  0.83142960
   0.52750699  0.47009548  0.17316103
   0.52248396  0.46742058  0.47699551
   0.52124498  0.45038517  0.83906359
   0.54089442  0.67942167  0.16271530
   0.54730053  0.68022066  0.49061909
   0.53554217  0.66734359  0.82636043
   0.53562391  0.86752950  0.16436585
   0.54049527  0.87500267  0.50192655
   0.53206203  0.86326273  0.83430239
   0.73331004  0.06936789  0.15924290
   0.73419531  0.06641329  0.49712921
   0.73574807  0.06551419  0.83128109
   0.72962717  0.26780066  0.17302841
   0.73992763  0.27195499  0.50165290
   0.73398511  0.26751082  0.83640625
   0.73065600  0.46638538  0.16661634
   0.72445309  0.46344151  0.48886800
   0.73636733  0.46946235  0.82800655
   0.74135296  0.67611204  0.16153816
   0.72529601  0.66037503  0.49898619
   0.72358678  0.65223172  0.82858837
   0.74120491  0.87007894  0.16418004
   0.73545372  0.86440558  0.50059320
   0.73636505  0.85688194  0.83266073
   0.93495729  0.06628074  0.16427112
   0.93663575  0.06536710  0.49909797
   0.93467778  0.06535053  0.82968404
   0.93878142  0.26026608  0.17301394
   0.93021033  0.26301034  0.50501018
   0.93535008  0.26369382  0.83611392
   0.92899003  0.46206251  0.16462728
   0.92764472  0.45950554  0.50458558
   0.93802350  0.46925482  0.84385275
   0.92770601  0.66082775  0.16630288
   0.93873953  0.66570676  0.49811118
   0.92950952  0.66135121  0.82641932
   0.93780445  0.86321175  0.16620267
   0.93672546  0.85866045  0.50352785
   0.93448140  0.86159305  0.83017389
   0.06896911  0.13033570  0.12486781
   0.06932358  0.13311753  0.45815488
   0.06619167  0.13219991  0.78436941
   0.06900225  0.32940431  0.12792675
   0.06309449  0.33109032  0.46525653
   0.06622827  0.33508608  0.78681672
   0.06617395  0.53148573  0.12769134
   0.05770861  0.52828680  0.46087600
   0.06959624  0.53277014  0.79662638
   0.06494708  0.72890092  0.12651276
   0.07209329  0.73497229  0.45351114
   0.06704754  0.73223556  0.78950878
   0.06729745  0.92794438  0.12355230
   0.06841912  0.92694258  0.46269176
   0.07254477  0.93467321  0.79663937
   0.27083672  0.13194589  0.12127153
   0.26802847  0.13185033  0.45746906
   0.26999082  0.13693145  0.79646674
   0.26767112  0.33556191  0.12360076
   0.26374759  0.33054557  0.44725067
   0.26609520  0.33001203  0.79331900
   0.26565480  0.53552978  0.12212910
   0.25808087  0.53451296  0.45500034
   0.27003270  0.52976935  0.80177487
   0.26285587  0.73212119  0.12323697
   0.26282651  0.73771542  0.45460974
   0.26833443  0.72739233  0.79041906
   0.26950365  0.93863859  0.12686291
   0.27344018  0.93621285  0.45832057
   0.26803393  0.92937811  0.78995958
   0.47790973  0.13799414  0.12638200
   0.46635736  0.13587561  0.45434367
   0.47307069  0.13296632  0.78692674
   0.46831609  0.33296046  0.12887845
   0.46131770  0.32869959  0.45819318
   0.46680118  0.32781412  0.78583070
   0.46518027  0.53819072  0.12706826
   0.45369669  0.54785990  0.46226232
   0.46968455  0.53100260  0.79814964
   0.46729757  0.73512331  0.11773906
   0.46536462  0.73650147  0.46442313
   0.46720633  0.72885576  0.78992634
   0.46418597  0.93055828  0.12368499
   0.47190002  0.93711212  0.45363546
   0.46548555  0.92654006  0.79012539
   0.66722791  0.13465747  0.12472110
   0.66852125  0.13561588  0.45880387
   0.66917170  0.13393078  0.78697364
   0.67116344  0.33695296  0.12392171
   0.66457482  0.32913477  0.45996791
   0.67230426  0.33518984  0.79339522
   0.66485515  0.53578141  0.12923209
   0.65975858  0.53692875  0.45381288
   0.65641429  0.52118710  0.79084538
   0.67093369  0.73801084  0.11417097
   0.67355948  0.73794283  0.45875756
   0.66598712  0.72676391  0.79067900
   0.67069864  0.93533501  0.12176677
   0.67153371  0.93308549  0.45369548
   0.66828811  0.92680574  0.79391553
   0.86725617  0.13083545  0.12457037
   0.86715277  0.13292441  0.45730505
   0.86988417  0.13401489  0.79067967
   0.86819577  0.32832165  0.13254212
   0.86940662  0.33318666  0.45570993
   0.86975715  0.33288312  0.79629839
   0.86356596  0.52717673  0.12330495
   0.86304549  0.53001850  0.46227905
   0.86704270  0.52879969  0.78577760
   0.86988937  0.73148227  0.11748314
   0.86317608  0.72731679  0.46096772
   0.85849333  0.72304711  0.78895819
   0.87256465  0.93272704  0.12536662
   0.87228796  0.92769503  0.46197246
   0.86761857  0.93108162  0.79060055
   0.13932057  0.06545874  0.29193432
   0.13273027  0.06206330  0.62890051
   0.13179377  0.06235387  0.95964960
   0.12797092  0.26789030  0.29309931
   0.13850511  0.26609508  0.62186817
   0.13423533  0.26456421  0.95225686
   0.12657245  0.46764948  0.29236511
   0.12966126  0.46419417  0.62806036
   0.13682131  0.46293571  0.95956847
   0.13521283  0.66047380  0.29192115
   0.13320705  0.66062207  0.62310983
   0.13173953  0.66813761  0.95597331
   0.13960224  0.86528417  0.28972126
   0.13442449  0.86655225  0.62630652
   0.13110028  0.85912902  0.96481082
   0.33904109  0.07105023  0.29257244
   0.33311053  0.06335166  0.62533762
   0.33822905  0.06273028  0.95254447
   0.33219305  0.27142923  0.28766186
   0.33462054  0.26363556  0.62022234
   0.33347547  0.26226469  0.96213095
   0.32707635  0.47678749  0.30260719
   0.33598824  0.46390494  0.63051984
   0.33360642  0.46157286  0.96144523
   0.33835123  0.67394231  0.28874642
   0.33649084  0.66083009  0.62487063
   0.33375337  0.66257379  0.96018680
   0.33702404  0.87037083  0.28373658
   0.33449066  0.85891397  0.62034915
   0.33072635  0.85990906  0.95808563
   0.53562087  0.07594860  0.29028954
   0.53439991  0.06661927  0.62141221
   0.53537059  0.06103832  0.95521552
   0.53369203  0.27183880  0.28719929
   0.53911735  0.26644358  0.62378166
   0.53743415  0.26852885  0.95993837
   0.53301304  0.48960130  0.29545708
   0.53068615  0.46379861  0.61741121
   0.52343428  0.45821530  0.96174814
   0.54139709  0.68784766  0.29148934
   0.52649100  0.66458819  0.61631931
   0.53070728  0.65769038  0.95281498
   0.53373710  0.87350507  0.29019026
   0.53823593  0.87217446  0.62945009
   0.53489584  0.86283549  0.95756481
   0.73704497  0.07206336  0.28555679
   0.73295422  0.06786952  0.62636577
   0.73329716  0.06116333  0.95482380
   0.72628769  0.26673890  0.29589995
   0.73966227  0.26835559  0.62630076
   0.73607424  0.26359197  0.96368889
   0.73161914  0.47208286  0.29550440
   0.73539389  0.46347685  0.61928654
   0.72832408  0.46207343  0.95454094
   0.73884932  0.67545260  0.28958611
   0.72764644  0.65435742  0.62360627
   0.72418961  0.65197481  0.95335612
   0.74416030  0.87796075  0.29058146
   0.73017542  0.86245318  0.62634828
   0.73695163  0.85906732  0.95482774
   0.93974393  0.07104177  0.29169280
   0.93085187  0.06456274  0.62525019
   0.93594520  0.06378319  0.95496410
   0.93232484  0.26740670  0.29648191
   0.93774509  0.26592965  0.62850050
   0.93529384  0.26214015  0.96133266
   0.92863003  0.46799734  0.28839376
   0.93546317  0.46477067  0.62768951
   0.93550669  0.46555551  0.96714380
   0.92903622  0.66269858  0.29090259
   0.93834187  0.66678045  0.62408286
   0.92309259  0.65626770  0.95292745
   0.94490219  0.86963218  0.29345041
   0.92663688  0.86011743  0.62891403
   0.92947051  0.85625932  0.95745613
 
 position of ions in cartesian coordinates  (Angst):
   1.65222558  0.89135753  5.18800404
   1.65162341  0.91019381 10.38652936
   1.59251425  0.90070627 15.68845202
   3.20453335  3.78020885  5.35872397
   3.22315433  3.59155982 10.44890240
   3.19207097  3.62854099  0.00537174
   4.73764553  6.56084173  5.31752139
   4.80088697  6.49520821 10.56896458
   4.88942453  6.47962937 15.72468576
   6.41915636  9.16473830  5.03595587
   6.49213941  9.18587449 10.41811896
   6.24730875  9.34295313  0.04309777
   8.13541691 11.96105469  5.32580007
   7.98179419 12.08536085 10.53472228
   8.00192744 12.01529428 15.68081872
   3.38831157 -1.78787630  5.28867802
   3.20732754 -1.87528060 10.56012546
   3.15094457 -1.99224309 15.69485488
   4.76289280  0.90261356  4.95818400
   4.75492870  0.74958697 10.47302368
   4.80706492  0.88855359 15.66097857
   6.47577246  3.87919938  5.16239517
   6.11298817  3.54792392 10.70482215
   6.43557869  3.57629166  0.00133879
   8.14398197  6.51791447  5.13210307
   7.98755464  6.42184500 10.46924210
   7.93556210  6.40742689 15.72395023
   9.75862240  9.23708770  5.19422248
   9.60908488  9.20007639 10.46398909
   9.59316070  9.25943924  0.05521578
   4.95256981 -4.52468770  5.13635962
   4.85023758 -4.65775960 10.36781371
   4.88707562 -4.73844786 15.70865000
   6.30450948  1.97021800  7.06273068
   6.39668246 -1.93172003 10.32202037
   6.37419015 -1.88958672  0.07952057
   8.23343859  1.18969856  5.03725060
   7.93924376  0.61025036 10.70580151
   7.96439760  0.93679624  0.04427674
   9.74553271  3.87318363  5.28781036
   9.79326413  3.68213106 10.51171751
   9.62589349  3.63889592 15.63984371
  11.37010843  6.62063963  5.12572765
  11.18765409  6.51777969 10.47952453
  11.19903656  6.42813819 15.67250037
   6.40624485 -7.42945154  5.21735031
   6.44427118 -7.39506491 10.37358706
   6.44957106 -7.51805197 15.69951371
   8.06645718 -4.50475842  5.30324527
   8.10859615 -4.70108105 10.46031596
   8.05396071 -4.68724950 15.70291303
   9.66500644 -1.74053831  5.14403515
   9.52804936 -1.99764730 10.42994538
   9.52509346 -1.93735334  0.02339254
  11.39982610  0.93516311  5.22247512
  11.22315783  0.73198727 10.47252852
  11.15671921  0.82787981 15.59767094
  12.91353128  3.73475728  5.06857739
  12.94387069  3.72078236 10.61130567
  12.88527004  3.56899604 15.64513904
   8.04055182-10.24756111  5.23721528
   8.04658261-10.20687343 10.45462467
   7.99514500-10.25252090 15.67322003
   9.57658877 -7.37999288  5.07108056
   9.71534574 -7.52833413 10.53633758
   9.62907696 -7.54241444  0.14972790
  11.17813233 -4.62597221  5.30645781
  11.23562525 -4.68567106 10.40655594
  11.13282877 -4.62250480 15.73307307
  12.96750951 -1.91441971  5.26905671
  12.71802945 -1.90636167 10.41695936
  12.65231121 -1.85609830 15.65921861
  14.61026714  0.85000145  5.24778010
  14.44006375  0.99181243 10.49827072
  14.50334225  0.81295605 15.72527000
   1.59733078 -1.07489830  2.55703408
   1.57561503 -0.98515152  7.89940492
   1.66284587 -0.88070142 13.14851145
   3.16917793  1.76348727  2.61419930
   3.22425137  1.81267321  7.81062442
   3.09793627  1.89211221 13.03536280
   4.79511849  4.62102622  2.66341137
   4.74947513  4.61607729  7.89741895
   4.79786448  4.64057981 13.15087337
   6.37418345  7.40555739  2.61739605
   6.36203545  7.45212688  7.80566303
   6.47366325  7.44432278 13.07696522
   8.08590676 10.17248298  2.63875857
   8.13331434 10.15082470  7.94797757
   8.05492035 10.15045787 13.22731363
   3.37070153 -3.75304383  2.63091281
   3.26640073 -3.69588613  7.85222633
   3.25482550 -3.74517568 13.02832830
   4.86506622 -0.97332896  2.68027081
   4.82078650 -0.87608897  7.72698153
   4.89399863 -0.96409068 13.19487309
   6.44600714  1.93573901  2.59685351
   7.87121073  2.63665808  9.01956243
   6.39826956  1.71717081 13.16912298
   8.11621083  4.65381739  2.54435353
   8.02086165  4.80179203  7.75375039
   8.01730776  4.60066261 13.12516879
   9.63393227  7.45301345  2.48384386
   9.72518617  7.40939599  7.79411700
   9.60675546  7.40399341 13.10993431
   4.80453567 -6.57941616  2.63213275
   4.92525635 -6.47393425  7.79964494
   4.84023086 -6.55975516 13.01601386
   6.52653168 -3.72482658  2.67410957
   6.37568331 -3.67171748  7.69327075
   6.47866386 -3.85115250 13.08214171
   8.02899770 -0.80032206  2.72460457
   7.96704232 -0.76758890  7.50529306
   7.81996449 -0.98779219 13.20225878
   9.82146166  1.93107723  2.56024602
   9.87945029  1.85291365  7.71965341
   9.68117696  1.83731883 13.00238065
  11.29298956  4.62678435  2.58621669
  11.39234173  4.66305363  7.89757072
  11.22998190  4.61695801 13.12734356
   6.46018945 -9.25540035  2.50560966
   6.44353474 -9.30892829  7.82208706
   6.44879544 -9.34310735 13.07980498
   8.02759332 -6.43789475  2.72251796
   8.14392957 -6.52357234  7.89326503
   8.06033421 -6.50268521 13.16044678
   9.63414113 -3.68395249  2.62162698
   9.56052499 -3.63852127  7.69210076
   9.70487170 -3.72067570 13.02828163
  11.40817459 -0.90946540  2.54172432
  11.15228732 -0.90500521  7.85130550
  11.07299104 -0.99469673 13.03743614
  12.96808504  1.79651013  2.58329297
  12.87613675  1.79759516  7.87659098
  12.82291878  1.68001102 13.10151280
   8.05826015-12.10941219  2.58472611
   8.06441541-12.14554629  7.85306450
   8.04852355-12.11848309 13.05467610
   9.65028818 -9.45855225  2.72229018
   9.60339197 -9.30081548  7.94609016
   9.65025888 -9.36293616 13.15584708
  11.19560054 -6.50900398  2.59033011
  11.16419367 -6.52589455  7.93940929
  11.32619005 -6.53466974 13.27761380
  12.78498683 -3.72030384  2.61669474
  12.91305537 -3.80609819  7.83753762
  12.80371454 -3.73814779 13.00330724
  14.49510731 -1.03983030  2.61511796
  14.44979297 -1.08823461  7.92276632
  14.45533430 -1.01607167 13.06238348
   1.60406335  0.85545419  1.96473450
   1.62930508  0.88929168  7.20884505
   1.59671311  0.92015910 12.34167259
   3.20649216  3.63002177  2.01286531
   3.17251402  3.73587959  7.32058603
   3.22989450  3.74789560 12.38017975
   4.81013910  6.48647699  2.00916116
   4.71626153  6.55989123  7.25166045
   4.84801965  6.45667489 12.53452996
   6.38911975  9.25556058  1.99061685
   6.49549856  9.24057736  7.13577793
   6.43286265  9.27276515 12.42253797
   8.00999589 11.99747531  1.94403543
   8.01096047 11.96787405  7.28023047
   8.10638309 12.01812767 12.53473431
   3.24171306 -1.93614836  1.90814863
   3.21834214 -1.89833337  7.19805389
   3.27502989 -1.85485732 12.53201819
   4.85499628  0.94640125  1.94479793
   4.78304546  0.93116740  7.03727238
   4.79764544  0.89100402 12.48248993
   6.44816785  3.76207429  1.92164204
   6.37902684  3.85348099  7.15920972
   6.43704059  3.62074536 12.61553889
   8.00786605  6.54158902  1.93907374
   8.05265358  6.61998222  7.15306384
   8.01389960  6.39929690 12.43686071
   9.72348138  9.32778474  1.99612615
   9.73564056  9.23909422  7.21145183
   9.63712132  9.21918106 12.42963103
   4.95697612 -4.73844754  1.98855929
   4.84694853 -4.60693918  7.14887730
   4.87756440 -4.74107911 12.38191091
   6.44890928 -1.88686807  2.02783976
   6.35829119 -1.84870685  7.20944755
   6.39529722 -1.93749045 12.36466515
   8.07542406  1.01776901  1.99935727
   8.06082098  1.31263991  7.27347334
   8.05382337  0.85477609 12.55849760
   9.67743543  3.73350702  1.85256673
   9.67297017  3.77966422  7.30747260
   9.62625766  3.64740891 12.42910797
  11.22530979  6.50125957  1.94612297
  11.34014181  6.48508602  7.13773387
  11.20342902  6.42712908 12.43223988
   6.45381049 -7.42406973  1.96242582
   6.47193305 -7.42873863  7.21905637
   6.46360568 -7.46129642 12.38264876
   8.11361764 -4.65891860  1.94984777
   7.99766729 -4.67605889  7.23737194
   8.10860885 -4.69939976 12.48368911
   9.66307590 -1.79929878  2.03340398
   9.63129109 -1.71225814  7.14052552
   9.47768173 -1.88507831 12.44356855
  11.33959896  0.93505771  1.79642445
  11.36018457  0.89750591  7.21832759
  11.20926860  0.84723020 12.44095069
  12.92582954  3.68904636  1.91594075
  12.91444549  3.64604697  7.13867823
  12.83778244  3.60375074 12.49187589
   8.03293644-10.26575688  1.96005407
   8.04891672-10.23519522  7.19547309
   8.07967613-10.25806965 12.44096123
   9.62992499 -7.52588417  2.08548565
   9.67882518 -7.47494493  7.17037463
   9.67920313 -7.48406263 12.52936899
  11.19310643 -4.68929123  1.94014320
  11.21178873 -4.64242138  7.27373655
  11.23414994 -4.71513298 12.36382949
  12.88830951 -1.92940722  1.84853989
  12.80075370 -1.89389045  7.25310336
  12.72870177 -1.88813211 12.41387451
  14.52951736  0.83866479  1.97258250
  14.48679112  0.77237535  7.26891235
  14.47646663  0.88467634 12.43971617
   1.64812408 -1.02963918  4.59344496
   1.56775574 -0.98510261  9.89544477
   1.56255693 -0.96799729 15.09962147
   3.18600670  1.95048508  4.61177561
   3.25634035  1.77861224  9.78479421
   3.20965490  1.81679290 14.98330029
   4.78247139  4.75463612  4.60022325
   4.77952156  4.66341073  9.88222536
   4.82701914  4.54605610 15.09834492
   6.40391794  7.32217260  4.59323764
   6.38896799  7.35220015  9.80433105
   6.43764397  7.47742451 15.04177662
   8.08761858 10.11605396  4.55862339
   8.05615224 10.20590935  9.85462948
   7.96965345 10.14876883 15.18083059
   3.30053597 -3.73581151  4.60348543
   3.19084455 -3.76045773  9.83938435
   3.22703870 -3.84047239 14.98782565
   4.85812936 -0.84705274  4.52621990
   4.81494067 -0.98953646  9.75889789
   4.79469148 -0.99268412 15.13866428
   6.46973159  2.08698227  4.76137735
   6.43777451  1.78316624  9.92092403
   6.39983544  1.78385964 15.12787465
   8.14723453  4.67816096  4.54328483
   8.02673040  4.52130958  9.83203636
   8.01873201  4.58377744 15.10807391
   9.71746669  7.43488862  4.46445736
   9.60486902  7.31049484  9.76089307
   9.58258127  7.37684116 15.07501290
   4.92209186 -6.40786398  4.56756509
   4.83717986 -6.52089522  9.77761989
   4.80007486 -6.61222523 15.02985325
   6.48314925 -3.65025333  4.51894152
   6.48339136 -3.80109234  9.81490191
   6.48662717 -3.74855967 15.10416498
   8.23030043 -0.60516441  4.64887370
   8.00390518 -0.93241844  9.71466593
   7.90060376 -0.90915869 15.13264085
   9.89332202  2.04152893  4.58644317
   9.58615432  1.92508222  9.69748546
   9.56457242  1.77015112 14.99208179
  11.32589701  4.73638641  4.56600279
  11.35139563  4.65512351  9.90409182
  11.24935066  4.57149882 15.06681805
   6.51194319 -9.26989047  4.49309747
   6.44526623 -9.27132756  9.85556164
   6.39405281 -9.36959284 15.02368971
   7.99217075 -6.40614335  4.65584200
   8.11282472 -6.57004897  9.85453872
   8.04560804 -6.58643691 15.16317750
   9.68774775 -3.61795560  4.64961826
   9.64886421 -3.79054415  9.74417327
   9.58066896 -3.71155424 15.01923894
  11.38271709 -0.88375706  4.55649682
  11.12277271 -1.02165631  9.81214223
  11.07577507 -1.00668153 15.00059623
  13.05530588  1.86518469  4.57215799
  12.81794185  1.84395839  9.85528633
  12.84522826  1.70229834 15.02375155
   8.13510247-12.10976928  4.58964460
   8.01139126-12.07613138  9.83800858
   8.04610967-12.15799973 15.02589716
   9.65579341 -9.26900636  4.66499882
   9.68752938 -9.36515526  9.88915058
   9.63730182 -9.38381053 15.12610326
  11.24046833 -6.42125365  4.53773567
  11.26949412 -6.56148800  9.87638995
  11.27616081 -6.55115382 15.21753870
  12.81074968 -3.71276767  4.57721089
  12.91849618 -3.78558753  9.81964099
  12.71115553 -3.71955987 14.99385140
  14.60390540 -1.04927211  4.61729950
  14.38032315 -0.92728861  9.89565716
  14.37207774 -1.02057197 15.06510779
 


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


 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   :     135946.65 KBytes
  max/ min on nodes  :       6977.55       4330.09


 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    68912. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7592. 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          648
 Maximum index for augmentation-charges         1190 (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      0.0091: real time      0.0091


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


    POTLOK:  cpu time      0.1614: real time      0.1643
    SETDIJ:  cpu time      1.0074: real time      1.0101
     EDDAV:  cpu time      6.2371: real time      6.2817
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      7.4071: real time      7.4574

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8171550E+04  (-0.5377003E+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  =    -42583.62909077
  -Hartree energ DENC   =     -9478.29719118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.03089198
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.05990785
  eigenvalues    EBANDS =      4141.24899634
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8171.55037392 eV

  energy without entropy =     8171.61028177  energy(sigma->0) =     8171.58032785


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




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


     EDDAV:  cpu time      7.1989: real time      7.2629
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.1995: real time      7.2635

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.9273306E+04  (-0.8677615E+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  =    -42583.62909077
  -Hartree energ DENC   =     -9478.29719118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.03089198
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5132.11734336
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1101.75605792 eV

  energy without entropy =    -1101.75605792  energy(sigma->0) =    -1101.75605792


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




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


     EDDAV:  cpu time      7.1538: real time      7.2223
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      7.1543: real time      7.2228

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.9425678E+03  (-0.9274098E+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  =    -42583.62909077
  -Hartree energ DENC   =     -9478.29719118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.03089198
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6074.68517269
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2044.32388725 eV

  energy without entropy =    -2044.32388725  energy(sigma->0) =    -2044.32388725


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




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


     EDDAV:  cpu time      7.4677: real time      7.5233
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      7.4685: real time      7.5240

 eigenvalue-minimisations  :  4448
 total energy-change (2. order) :-0.2727495E+02  (-0.2706432E+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  =    -42583.62909077
  -Hartree energ DENC   =     -9478.29719118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.03089198
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6101.96012564
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2071.59884021 eV

  energy without entropy =    -2071.59884021  energy(sigma->0) =    -2071.59884021


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




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


     EDDAV:  cpu time      7.2591: real time      7.3184
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1475: real time      0.1483
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      7.4115: real time      7.4717

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.6566838E+00  (-0.6543611E+00)
 number of electron    1199.9999968 magnetization     140.3913961
 augmentation part       -0.3138069 magnetization     142.3665103

 Broyden mixing:
  rms(total) = 0.11954E+02    rms(broyden)= 0.11952E+02
  rms(prec ) = 0.13349E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =     -9478.29719118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        84.03089198
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6102.61680948
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2072.25552404 eV

  energy without entropy =    -2072.25552404  energy(sigma->0) =    -2072.25552404


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




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


    POTLOK:  cpu time      0.1523: real time      0.1533
    SETDIJ:  cpu time      0.9984: real time      1.0011
    EDDIAG:  cpu time      0.7399: real time      0.7450
  RMM-DIIS:  cpu time      3.4475: real time      3.4771
    ORTHCH:  cpu time      0.1687: real time      0.1697
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1368: real time      0.1375
    MIXING:  cpu time      0.0118: real time      0.0119
    --------------------------------------------
      LOOP:  cpu time      5.6570: real time      5.6970

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3142321E+03  (-0.1098226E+03)
 number of electron    1199.9999978 magnetization     106.7425913
 augmentation part      -25.8275246 magnetization     103.6307180

 Broyden mixing:
  rms(total) = 0.49842E+01    rms(broyden)= 0.49828E+01
  rms(prec ) = 0.51228E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0483
  1.0483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11708.29333326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       280.30734497
  PAW double counting   =     67557.04939803   -64234.42218449
  entropy T*S    EENTRO =        -0.01817211
  eigenvalues    EBANDS =     -3700.62764169
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1758.02341040 eV

  energy without entropy =    -1758.00523829  energy(sigma->0) =    -1758.01432435


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




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


    POTLOK:  cpu time      0.1821: real time      0.1838
    SETDIJ:  cpu time      1.0015: real time      1.0042
    EDDIAG:  cpu time      0.7344: real time      0.7392
  RMM-DIIS:  cpu time      3.5144: real time      3.5379
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1390: real time      0.1397
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7341: real time      5.7685

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.2320400E+02  (-0.1964394E+02)
 number of electron    1199.9999976 magnetization      67.7486648
 augmentation part      -31.9669482 magnetization      66.0553993

 Broyden mixing:
  rms(total) = 0.32259E+01    rms(broyden)= 0.32251E+01
  rms(prec ) = 0.33037E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2005
  1.2005  1.2005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11995.92039533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       301.54281099
  PAW double counting   =     92667.48911232   -89368.06868384
  entropy T*S    EENTRO =        -0.00002090
  eigenvalues    EBANDS =     -3434.25141498
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1781.22741361 eV

  energy without entropy =    -1781.22739271  energy(sigma->0) =    -1781.22740316


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




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


    POTLOK:  cpu time      0.1482: real time      0.1492
    SETDIJ:  cpu time      0.9909: real time      0.9935
    EDDIAG:  cpu time      0.7324: real time      0.7372
  RMM-DIIS:  cpu time      3.5256: real time      3.5603
    ORTHCH:  cpu time      0.1585: real time      0.1594
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1356: real time      0.1361
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6957: real time      5.7403

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.9952739E+01  (-0.2399842E+01)
 number of electron    1199.9999980 magnetization      41.0752205
 augmentation part      -31.7208417 magnetization      39.4911205

 Broyden mixing:
  rms(total) = 0.17004E+01    rms(broyden)= 0.16995E+01
  rms(prec ) = 0.18080E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3765
  2.3078  1.1374  0.6841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11824.42262251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.14088788
  PAW double counting   =    115755.41692409  -112473.02589180
  entropy T*S    EENTRO =        -0.00905806
  eigenvalues    EBANDS =     -3586.26157059
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1791.18015285 eV

  energy without entropy =    -1791.17109478  energy(sigma->0) =    -1791.17562382


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




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


    POTLOK:  cpu time      0.1643: real time      0.1680
    SETDIJ:  cpu time      0.9886: real time      0.9912
    EDDIAG:  cpu time      0.7388: real time      0.7436
  RMM-DIIS:  cpu time      3.4646: real time      3.4894
    ORTHCH:  cpu time      0.1906: real time      0.1918
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1413: real time      0.1419
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6929: real time      5.7307

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) :-0.4370974E+01  (-0.8885440E+00)
 number of electron    1199.9999976 magnetization      32.2800958
 augmentation part      -30.9222014 magnetization      31.0178068

 Broyden mixing:
  rms(total) = 0.91166E+00    rms(broyden)= 0.91076E+00
  rms(prec ) = 0.94290E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2101
  2.4971  1.1075  0.6179  0.6179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11782.36870491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.33133696
  PAW double counting   =    128920.18076102  -125648.00948350
  entropy T*S    EENTRO =        -0.00091143
  eigenvalues    EBANDS =     -3618.66530280
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1795.55112652 eV

  energy without entropy =    -1795.55021509  energy(sigma->0) =    -1795.55067080


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




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


    POTLOK:  cpu time      0.1491: real time      0.1501
    SETDIJ:  cpu time      1.0049: real time      1.0076
    EDDIAG:  cpu time      0.7858: real time      0.7944
  RMM-DIIS:  cpu time      3.5315: real time      3.5591
    ORTHCH:  cpu time      0.1582: real time      0.1590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1382: real time      0.1391
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7717: real time      5.8134

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.2306632E+01  (-0.3806353E+00)
 number of electron    1199.9999977 magnetization      18.8793207
 augmentation part      -31.4828653 magnetization      17.8516719

 Broyden mixing:
  rms(total) = 0.62094E+00    rms(broyden)= 0.62084E+00
  rms(prec ) = 0.63573E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2334
  2.5678  1.1172  0.9267  0.9267  0.6285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11831.17925853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.45815900
  PAW double counting   =    130399.22638034  -127128.51793313
  entropy T*S    EENTRO =        -0.00000092
  eigenvalues    EBANDS =     -3573.82628346
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.85775856 eV

  energy without entropy =    -1797.85775764  energy(sigma->0) =    -1797.85775810


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




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


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      0.9943: real time      0.9994
    EDDIAG:  cpu time      0.7354: real time      0.7402
  RMM-DIIS:  cpu time      3.4901: real time      3.5208
    ORTHCH:  cpu time      0.1599: real time      0.1608
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1419: real time      0.1426
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.6738: real time      5.7171

 eigenvalue-minimisations  :  3412
 total energy-change (2. order) :-0.1833746E+01  (-0.2871986E+00)
 number of electron    1199.9999977 magnetization       5.7726964
 augmentation part      -32.1953475 magnetization       5.0627552

 Broyden mixing:
  rms(total) = 0.36667E+00    rms(broyden)= 0.36653E+00
  rms(prec ) = 0.37565E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4052
  3.0511  2.1006  1.0073  0.8167  0.8167  0.6387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11877.96679861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       291.06186350
  PAW double counting   =    129417.01125842  -126145.98087710
  entropy T*S    EENTRO =        -0.00618563
  eigenvalues    EBANDS =     -3531.79194300
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.69150429 eV

  energy without entropy =    -1799.68531866  energy(sigma->0) =    -1799.68841148


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




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


    POTLOK:  cpu time      0.1495: real time      0.1505
    SETDIJ:  cpu time      0.9981: real time      1.0009
    EDDIAG:  cpu time      0.8020: real time      0.8068
  RMM-DIIS:  cpu time      3.6660: real time      3.6949
    ORTHCH:  cpu time      0.1574: real time      0.1582
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1366: real time      0.1373
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.9153: real time      5.9541

 eigenvalue-minimisations  :  3569
 total energy-change (2. order) :-0.7761198E+00  (-0.1171094E+00)
 number of electron    1199.9999978 magnetization       2.1666325
 augmentation part      -32.4729783 magnetization       1.2434068

 Broyden mixing:
  rms(total) = 0.23454E+00    rms(broyden)= 0.23378E+00
  rms(prec ) = 0.28490E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5006
  4.0434  2.3973  0.9739  0.9739  0.7607  0.7607  0.5944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11871.24208647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.94180417
  PAW double counting   =    128283.27088091  -125011.43334214
  entropy T*S    EENTRO =        -0.02945149
  eigenvalues    EBANDS =     -3538.95660722
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.46762411 eV

  energy without entropy =    -1800.43817262  energy(sigma->0) =    -1800.45289836


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




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


    POTLOK:  cpu time      0.1778: real time      0.1805
    SETDIJ:  cpu time      1.0004: real time      1.0031
    EDDIAG:  cpu time      0.7453: real time      0.7500
  RMM-DIIS:  cpu time      3.5249: real time      3.5749
    ORTHCH:  cpu time      0.1589: real time      0.1597
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1445: real time      0.1451
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.7585: real time      5.8200

 eigenvalue-minimisations  :  3462
 total energy-change (2. order) :-0.1742169E-02  (-0.4238372E-01)
 number of electron    1199.9999977 magnetization       1.0105153
 augmentation part      -32.2132099 magnetization       0.8937028

 Broyden mixing:
  rms(total) = 0.19428E+00    rms(broyden)= 0.19379E+00
  rms(prec ) = 0.20089E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4070
  4.2866  2.3841  0.9866  0.9467  0.9467  0.6020  0.6020  0.5009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11854.77604625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.39561141
  PAW double counting   =    127713.55954517  -124441.19487640
  entropy T*S    EENTRO =        -0.00070134
  eigenvalues    EBANDS =     -3554.43407700
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.46936628 eV

  energy without entropy =    -1800.46866493  energy(sigma->0) =    -1800.46901560


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




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


    POTLOK:  cpu time      0.1489: real time      0.1498
    SETDIJ:  cpu time      1.0090: real time      1.0117
    EDDIAG:  cpu time      0.7327: real time      0.7374
  RMM-DIIS:  cpu time      3.4718: real time      3.4944
    ORTHCH:  cpu time      0.1572: real time      0.1581
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1383: real time      0.1389
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.6623: real time      5.6947

 eigenvalue-minimisations  :  3385
 total energy-change (2. order) :-0.5129655E-01  (-0.1001706E-01)
 number of electron    1199.9999977 magnetization       0.3745303
 augmentation part      -32.1204214 magnetization       0.2930366

 Broyden mixing:
  rms(total) = 0.11313E+00    rms(broyden)= 0.11304E+00
  rms(prec ) = 0.12130E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3712
  4.3913  2.3863  1.0160  0.9722  0.9722  0.7181  0.5955  0.6448  0.6448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11848.02589567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.81208236
  PAW double counting   =    127788.29960095  -124515.94853224
  entropy T*S    EENTRO =        -0.00001663
  eigenvalues    EBANDS =     -3560.63907972
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.52066283 eV

  energy without entropy =    -1800.52064620  energy(sigma->0) =    -1800.52065451


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




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


    POTLOK:  cpu time      0.1660: real time      0.1669
    SETDIJ:  cpu time      1.0032: real time      1.0058
    EDDIAG:  cpu time      0.7487: real time      0.7535
  RMM-DIIS:  cpu time      3.4553: real time      3.4810
    ORTHCH:  cpu time      0.1568: real time      0.1577
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1423: real time      0.1429
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      5.6782: real time      5.7138

 eigenvalue-minimisations  :  3393
 total energy-change (2. order) :-0.1222466E-01  (-0.6511494E-02)
 number of electron    1199.9999977 magnetization       0.1588760
 augmentation part      -32.0811134 magnetization       0.1121382

 Broyden mixing:
  rms(total) = 0.39356E-01    rms(broyden)= 0.39262E-01
  rms(prec ) = 0.43713E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3810
  4.4858  2.4045  1.0964  1.0964  1.0368  1.0368  0.7106  0.7106  0.5846  0.6473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11846.03906331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.59164733
  PAW double counting   =    127750.75067424  -124478.35074153
  entropy T*S    EENTRO =        -0.00003611
  eigenvalues    EBANDS =     -3562.46654626
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.53288749 eV

  energy without entropy =    -1800.53285138  energy(sigma->0) =    -1800.53286944


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




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


    POTLOK:  cpu time      0.1638: real time      0.1663
    SETDIJ:  cpu time      0.9963: real time      0.9988
    EDDIAG:  cpu time      0.7449: real time      0.7495
  RMM-DIIS:  cpu time      3.6734: real time      3.6987
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1390: real time      0.1395
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      5.8810: real time      5.9172

 eigenvalue-minimisations  :  3602
 total energy-change (2. order) :-0.1009644E-02  (-0.1700074E-02)
 number of electron    1199.9999977 magnetization       0.0704263
 augmentation part      -32.0823777 magnetization       0.0467989

 Broyden mixing:
  rms(total) = 0.17291E-01    rms(broyden)= 0.17240E-01
  rms(prec ) = 0.18239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3708
  4.5333  2.4086  1.2566  1.2566  1.1414  1.0128  0.8725  0.6821  0.6821  0.5862
  0.6470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11847.05878641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.62901471
  PAW double counting   =    127697.27325543  -124424.83524272
  entropy T*S    EENTRO =        -0.00009131
  eigenvalues    EBANDS =     -3561.52322497
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.53389713 eV

  energy without entropy =    -1800.53380582  energy(sigma->0) =    -1800.53385148


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




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


    POTLOK:  cpu time      0.1501: real time      0.1513
    SETDIJ:  cpu time      1.0092: real time      1.0118
    EDDIAG:  cpu time      0.7338: real time      0.7386
  RMM-DIIS:  cpu time      3.3799: real time      3.4099
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1379: real time      0.1384
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.5727: real time      5.6127

 eigenvalue-minimisations  :  3242
 total energy-change (2. order) :-0.4746293E-03  (-0.3113881E-03)
 number of electron    1199.9999977 magnetization       0.0238991
 augmentation part      -32.0892796 magnetization       0.0134259

 Broyden mixing:
  rms(total) = 0.11985E-01    rms(broyden)= 0.11980E-01
  rms(prec ) = 0.12700E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3588
  4.5484  2.3848  1.3156  1.3156  1.1874  1.1874  0.6782  0.6782  0.9283  0.8553
  0.6379  0.5888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11847.47349413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.63819345
  PAW double counting   =    127701.28065740  -124428.84364737
  entropy T*S    EENTRO =        -0.00009854
  eigenvalues    EBANDS =     -3561.11716071
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.53437176 eV

  energy without entropy =    -1800.53427323  energy(sigma->0) =    -1800.53432250


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




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


    POTLOK:  cpu time      0.1740: real time      0.1759
    SETDIJ:  cpu time      0.9997: real time      1.0023
    EDDIAG:  cpu time      0.8374: real time      0.8424
  RMM-DIIS:  cpu time      2.8113: real time      2.8318
    ORTHCH:  cpu time      0.1598: real time      0.1607
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1435: real time      0.1442
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      5.1310: real time      5.1626

 eigenvalue-minimisations  :  2638
 total energy-change (2. order) :-0.2303166E-03  (-0.9228017E-04)
 number of electron    1199.9999977 magnetization       0.0040545
 augmentation part      -32.0865093 magnetization      -0.0010299

 Broyden mixing:
  rms(total) = 0.44096E-02    rms(broyden)= 0.44030E-02
  rms(prec ) = 0.48129E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3867
  4.5635  2.3264  2.3264  1.3108  1.1279  1.1279  1.0692  0.6802  0.6802  0.7954
  0.7954  0.6327  0.5916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11846.80706021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.56875398
  PAW double counting   =    127712.19819725  -124439.76076098
  entropy T*S    EENTRO =        -0.00012289
  eigenvalues    EBANDS =     -3561.71478737
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.53460208 eV

  energy without entropy =    -1800.53447919  energy(sigma->0) =    -1800.53454064


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




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


    POTLOK:  cpu time      0.1592: real time      0.1619
    SETDIJ:  cpu time      0.9874: real time      0.9899
    EDDIAG:  cpu time      0.7965: real time      0.8013
  RMM-DIIS:  cpu time      2.4370: real time      2.4528
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5394: real time      4.5661

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.2422231E-04  (-0.3289088E-04)
 number of electron    1199.9999977 magnetization       0.0040545
 augmentation part      -32.0865093 magnetization      -0.0010299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42583.62909077
  -Hartree energ DENC   =    -11846.36299926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.52684069
  PAW double counting   =    127716.60402542  -124444.16435030
  entropy T*S    EENTRO =        -0.00015716
  eigenvalues    EBANDS =     -3562.11916383
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.53462630 eV

  energy without entropy =    -1800.53446914  energy(sigma->0) =    -1800.53454772


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.0444       2 -13.3837       3 -13.2415       4 -13.2837       5 -13.4640
       6 -13.2189       7 -13.1148       8 -13.3753       9 -13.2019      10 -13.1581
      11 -13.2327      12 -13.2558      13 -12.9443      14 -13.2691      15 -13.1643
      16 -12.5329      17 -13.2674      18 -13.0382      19 -12.9090      20 -13.5753
      21 -13.2210      22 -13.5533      23 -14.0369      24 -13.2798      25 -13.3550
      26 -13.7180      27 -13.1956      28 -12.9503      29 -13.2799      30 -13.1550
      31 -12.1323      32 -12.8196      33 -12.9537      34 -14.0952      35 -12.9540
      36 -12.8315      37 -13.2763      38 -13.8164      39 -13.1761      40 -13.4360
      41 -13.6824      42 -13.2344      43 -13.0572      44 -13.1703      45 -13.0823
      46 -12.9658      47 -12.9316      48 -13.0747      49 -12.4617      50 -13.0121
      51 -12.9491      52 -12.6482      53 -13.2630      54 -13.1883      55 -13.3604
      56 -13.9852      57 -13.1786      58 -13.2096      59 -13.1734      60 -13.3264
      61 -13.1070      62 -13.1632      63 -13.3136      64 -13.0401      65 -13.1346
      66 -13.2198      67 -12.9380      68 -13.1255      69 -13.1023      70 -12.9342
      71 -13.2596      72 -13.1679      73 -13.1708      74 -13.1188      75 -13.2533
      76 -12.9988      77 -13.2667      78 -13.3017      79 -13.0342      80 -13.3906
      81 -13.3821      82 -13.2044      83 -13.6036      84 -13.2811      85 -13.0086
      86 -13.1859      87 -13.2294      88 -13.0047      89 -13.0546      90 -13.2378
      91 -12.7918      92 -12.8439      93 -13.1210      94 -12.4348      95 -12.6384
      96 -13.1508      97 -13.5457      98 -14.9949      99 -13.4757     100 -13.4424
     101 -14.0328     102 -13.4389     103 -13.0266     104 -13.0819     105 -13.1957
     106 -12.8639     107 -12.8866     108 -12.9647     109 -12.0873     110 -12.3716
     111 -13.1146     112 -12.7481     113 -13.2083     114 -13.2100     115 -13.4528
     116 -13.9549     117 -13.4032     118 -13.3071     119 -13.3070     120 -13.2737
     121 -12.9455     122 -13.1433     123 -13.2506     124 -12.9716     125 -12.9911
     126 -13.0420     127 -12.9464     128 -13.2409     129 -13.0892     130 -13.1292
     131 -13.2886     132 -13.2363     133 -13.2531     134 -13.2380     135 -13.2618
     136 -13.1606     137 -13.2001     138 -13.2642     139 -13.1241     140 -13.2041
     141 -13.1808     142 -12.9236     143 -12.9958     144 -13.2823     145 -13.1496
     146 -13.0178     147 -13.1268     148 -13.1975     149 -12.9584     150 -13.2920
     151 -64.4815     152 -64.6048     153 -64.8043     154 -64.4648     155 -64.8439
     156 -64.7493     157 -64.3067     158 -64.5895     159 -64.7320     160 -64.4508
     161 -64.2661     162 -64.5139     163 -64.3924     164 -64.5457     165 -64.4732
     166 -64.1512     167 -64.2999     168 -64.5656     169 -64.3408     170 -64.7203
     171 -64.7232     172 -64.7327     173 -65.4517     174 -64.8382     175 -64.5927
     176 -64.8035     177 -64.8686     178 -64.4114     179 -64.3335     180 -64.5445
     181 -64.0034     182 -64.0689     183 -64.3282     184 -63.9540     185 -63.0018
     186 -64.4467     187 -64.6006     188 -65.3045     189 -64.9945     190 -64.7202
     191 -64.9924     192 -64.9182     193 -64.4439     194 -64.3553     195 -64.5161
     196 -64.3009     197 -64.3623     198 -64.2967     199 -64.1639     200 -64.2809
     201 -64.4445     202 -64.2483     203 -64.5704     204 -64.5205     205 -64.6199
     206 -65.2692     207 -65.0625     208 -64.5299     209 -64.4785     210 -64.5507
     211 -64.5415     212 -64.5310     213 -64.5906     214 -64.3532     215 -64.3012
     216 -64.2178     217 -64.4377     218 -64.4039     219 -64.5403     220 -64.6821
     221 -64.3179     222 -64.5141     223 -64.6164     224 -64.3381     225 -64.5631
     226 -64.0718     227 -64.6455     228 -64.6418     229 -64.4485     230 -65.0838
     231 -64.6931     232 -64.6403     233 -65.0465     234 -64.5070     235 -64.5646
     236 -64.8434     237 -64.5442     238 -64.3252     239 -64.6619     240 -64.6257
     241 -63.9610     242 -64.4180     243 -64.3122     244 -63.2314     245 -64.5237
     246 -64.5016     247 -65.0237     248 -65.1785     249 -64.8757     250 -64.9529
     251 -65.3338     252 -64.7714     253 -64.5179     254 -64.7929     255 -64.4147
     256 -64.3022     257 -64.3371     258 -64.2398     259 -62.5952     260 -64.0305
     261 -64.3753     262 -63.2793     263 -64.4139     264 -64.4669     265 -64.7713
     266 -65.3272     267 -64.5885     268 -64.6682     269 -64.6256     270 -64.6061
     271 -64.4215     272 -64.5242     273 -64.7478     274 -64.2415     275 -64.4357
     276 -64.4924     277 -64.3414     278 -64.5503     279 -64.5840     280 -64.2281
     281 -65.0497     282 -64.6780     283 -64.5826     284 -64.6591     285 -64.5957
     286 -64.5106     287 -64.5682     288 -64.6527     289 -64.4956     290 -64.7271
     291 -64.6710     292 -64.3674     293 -64.5969     294 -64.5375     295 -64.4100
     296 -64.4398     297 -64.5107     298 -64.4053     299 -64.4083     300 -64.4111
 
 
 
 E-fermi :   4.2193     XC(G=0): -10.7296     alpha+bet :-10.7496

 Fermi energy:         4.2192674316

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3785      1.00000
      2     -12.9019      1.00000
      3     -12.8157      1.00000
      4     -12.7152      1.00000
      5     -12.6566      1.00000
      6     -12.5628      1.00000
      7     -12.4790      1.00000
      8     -12.4034      1.00000
      9     -12.3863      1.00000
     10     -12.3525      1.00000
     11     -12.3142      1.00000
     12     -12.2611      1.00000
     13     -12.2052      1.00000
     14     -12.1548      1.00000
     15     -12.1493      1.00000
     16     -12.0797      1.00000
     17     -12.0369      1.00000
     18     -12.0054      1.00000
     19     -11.9498      1.00000
     20     -11.9149      1.00000
     21     -11.8653      1.00000
     22     -11.8568      1.00000
     23     -11.7903      1.00000
     24     -11.7495      1.00000
     25     -11.7036      1.00000
     26     -11.6612      1.00000
     27     -11.6143      1.00000
     28     -11.5910      1.00000
     29     -11.5550      1.00000
     30     -11.5104      1.00000
     31     -11.4691      1.00000
     32     -11.4307      1.00000
     33     -11.4270      1.00000
     34     -11.3977      1.00000
     35     -11.3824      1.00000
     36     -11.3441      1.00000
     37     -11.3232      1.00000
     38     -11.3167      1.00000
     39     -11.2970      1.00000
     40     -11.2795      1.00000
     41     -11.2653      1.00000
     42     -11.2552      1.00000
     43     -11.2334      1.00000
     44     -11.2259      1.00000
     45     -11.2184      1.00000
     46     -11.2092      1.00000
     47     -11.2028      1.00000
     48     -11.1959      1.00000
     49     -11.1790      1.00000
     50     -11.1460      1.00000
     51     -11.1421      1.00000
     52     -11.1123      1.00000
     53     -11.0965      1.00000
     54     -11.0875      1.00000
     55     -11.0714      1.00000
     56     -11.0494      1.00000
     57     -11.0170      1.00000
     58     -11.0151      1.00000
     59     -11.0090      1.00000
     60     -10.9804      1.00000
     61     -10.9619      1.00000
     62     -10.9459      1.00000
     63     -10.9406      1.00000
     64     -10.9209      1.00000
     65     -10.9074      1.00000
     66     -10.8843      1.00000
     67     -10.8741      1.00000
     68     -10.8633      1.00000
     69     -10.8416      1.00000
     70     -10.8136      1.00000
     71     -10.7988      1.00000
     72     -10.7634      1.00000
     73     -10.7454      1.00000
     74     -10.7182      1.00000
     75     -10.7130      1.00000
     76     -10.6967      1.00000
     77     -10.6774      1.00000
     78     -10.6604      1.00000
     79     -10.6478      1.00000
     80     -10.6425      1.00000
     81     -10.6139      1.00000
     82     -10.5906      1.00000
     83     -10.5881      1.00000
     84     -10.5699      1.00000
     85     -10.5633      1.00000
     86     -10.5478      1.00000
     87     -10.5362      1.00000
     88     -10.5184      1.00000
     89     -10.5008      1.00000
     90     -10.4966      1.00000
     91     -10.4773      1.00000
     92     -10.4676      1.00000
     93     -10.4547      1.00000
     94     -10.4431      1.00000
     95     -10.4295      1.00000
     96     -10.4247      1.00000
     97     -10.4217      1.00000
     98     -10.3929      1.00000
     99     -10.3859      1.00000
    100     -10.3786      1.00000
    101     -10.3695      1.00000
    102     -10.3529      1.00000
    103     -10.3522      1.00000
    104     -10.3475      1.00000
    105     -10.3359      1.00000
    106     -10.3255      1.00000
    107     -10.3198      1.00000
    108     -10.2977      1.00000
    109     -10.2754      1.00000
    110     -10.2711      1.00000
    111     -10.2551      1.00000
    112     -10.2464      1.00000
    113     -10.2375      1.00000
    114     -10.2306      1.00000
    115     -10.2174      1.00000
    116     -10.2079      1.00000
    117     -10.1980      1.00000
    118     -10.1921      1.00000
    119     -10.1644      1.00000
    120     -10.1542      1.00000
    121     -10.1389      1.00000
    122     -10.1198      1.00000
    123     -10.1068      1.00000
    124     -10.0985      1.00000
    125     -10.0876      1.00000
    126     -10.0675      1.00000
    127     -10.0496      1.00000
    128     -10.0456      1.00000
    129     -10.0280      1.00000
    130     -10.0199      1.00000
    131     -10.0081      1.00000
    132      -9.9860      1.00000
    133      -9.9819      1.00000
    134      -9.9704      1.00000
    135      -9.9540      1.00000
    136      -9.9334      1.00000
    137      -9.9222      1.00000
    138      -9.8708      1.00000
    139      -9.8567      1.00000
    140      -9.8503      1.00000
    141      -9.8301      1.00000
    142      -9.8244      1.00000
    143      -9.8133      1.00000
    144      -9.7541      1.00000
    145      -9.7486      1.00000
    146      -9.6573      1.00000
    147      -9.3938      1.00000
    148      -9.3062      1.00000
    149      -8.9290      1.00000
    150      -8.7076      1.00000
    151      -4.7650      1.00000
    152      -4.3728      1.00000
    153      -4.0633      1.00000
    154      -4.0187      1.00000
    155      -3.9520      1.00000
    156      -3.9054      1.00000
    157      -3.8415      1.00000
    158      -3.8131      1.00000
    159      -3.7759      1.00000
    160      -3.7570      1.00000
    161      -3.7401      1.00000
    162      -3.7028      1.00000
    163      -3.6860      1.00000
    164      -3.6682      1.00000
    165      -3.6396      1.00000
    166      -3.6237      1.00000
    167      -3.6087      1.00000
    168      -3.5953      1.00000
    169      -3.5762      1.00000
    170      -3.5703      1.00000
    171      -3.5359      1.00000
    172      -3.5279      1.00000
    173      -3.5113      1.00000
    174      -3.4917      1.00000
    175      -3.4838      1.00000
    176      -3.4707      1.00000
    177      -3.4650      1.00000
    178      -3.4520      1.00000
    179      -3.4203      1.00000
    180      -3.4135      1.00000
    181      -3.4027      1.00000
    182      -3.3805      1.00000
    183      -3.3714      1.00000
    184      -3.3516      1.00000
    185      -3.3272      1.00000
    186      -3.3182      1.00000
    187      -3.3137      1.00000
    188      -3.2878      1.00000
    189      -3.2820      1.00000
    190      -3.2603      1.00000
    191      -3.2464      1.00000
    192      -3.2360      1.00000
    193      -3.2164      1.00000
    194      -3.2116      1.00000
    195      -3.1974      1.00000
    196      -3.1815      1.00000
    197      -3.1732      1.00000
    198      -3.1560      1.00000
    199      -3.1212      1.00000
    200      -3.1055      1.00000
    201      -3.0825      1.00000
    202      -3.0744      1.00000
    203      -3.0646      1.00000
    204      -3.0500      1.00000
    205      -3.0330      1.00000
    206      -3.0111      1.00000
    207      -2.9892      1.00000
    208      -2.9813      1.00000
    209      -2.9681      1.00000
    210      -2.9573      1.00000
    211      -2.9535      1.00000
    212      -2.9489      1.00000
    213      -2.9291      1.00000
    214      -2.9175      1.00000
    215      -2.9059      1.00000
    216      -2.8921      1.00000
    217      -2.8825      1.00000
    218      -2.8749      1.00000
    219      -2.8659      1.00000
    220      -2.8583      1.00000
    221      -2.8485      1.00000
    222      -2.8311      1.00000
    223      -2.8249      1.00000
    224      -2.8144      1.00000
    225      -2.7937      1.00000
    226      -2.7775      1.00000
    227      -2.7653      1.00000
    228      -2.7509      1.00000
    229      -2.7441      1.00000
    230      -2.7412      1.00000
    231      -2.7252      1.00000
    232      -2.7083      1.00000
    233      -2.6890      1.00000
    234      -2.6731      1.00000
    235      -2.6486      1.00000
    236      -2.6187      1.00000
    237      -2.5604      1.00000
    238      -2.5151      1.00000
    239      -2.5064      1.00000
    240      -2.4773      1.00000
    241      -2.4722      1.00000
    242      -2.4601      1.00000
    243      -2.4465      1.00000
    244      -2.4311      1.00000
    245      -2.4108      1.00000
    246      -2.3928      1.00000
    247      -2.3750      1.00000
    248      -2.3553      1.00000
    249      -2.3495      1.00000
    250      -2.3157      1.00000
    251      -2.2945      1.00000
    252      -2.2794      1.00000
    253      -2.2722      1.00000
    254      -2.2483      1.00000
    255      -2.2456      1.00000
    256      -2.2200      1.00000
    257      -2.2064      1.00000
    258      -2.1928      1.00000
    259      -2.1715      1.00000
    260      -2.1669      1.00000
    261      -2.1522      1.00000
    262      -2.1434      1.00000
    263      -2.1300      1.00000
    264      -2.1097      1.00000
    265      -2.1011      1.00000
    266      -2.0851      1.00000
    267      -2.0837      1.00000
    268      -2.0706      1.00000
    269      -2.0498      1.00000
    270      -1.9964      1.00000
    271      -1.9796      1.00000
    272      -1.9773      1.00000
    273      -1.8890      1.00000
    274      -1.8068      1.00000
    275      -1.7546      1.00000
    276      -1.7084      1.00000
    277      -1.6729      1.00000
    278      -1.6692      1.00000
    279      -1.6414      1.00000
    280      -1.6392      1.00000
    281      -1.6109      1.00000
    282      -1.6043      1.00000
    283      -1.5937      1.00000
    284      -1.5702      1.00000
    285      -1.5380      1.00000
    286      -1.5158      1.00000
    287      -1.5038      1.00000
    288      -1.4860      1.00000
    289      -1.4678      1.00000
    290      -1.4608      1.00000
    291      -1.4326      1.00000
    292      -1.4135      1.00000
    293      -1.4003      1.00000
    294      -1.3940      1.00000
    295      -1.3738      1.00000
    296      -1.3492      1.00000
    297      -1.3204      1.00000
    298      -1.3010      1.00000
    299      -1.2798      1.00000
    300      -1.2479      1.00000
    301      -1.2042      1.00000
    302      -1.1764      1.00000
    303      -1.1547      1.00000
    304      -1.1223      1.00000
    305      -1.0958      1.00000
    306      -1.0823      1.00000
    307      -1.0399      1.00000
    308      -1.0193      1.00000
    309      -0.8583      1.00000
    310      -0.8364      1.00000
    311      -0.8234      1.00000
    312      -0.8044      1.00000
    313      -0.7914      1.00000
    314      -0.7671      1.00000
    315      -0.7416      1.00000
    316      -0.7150      1.00000
    317      -0.6898      1.00000
    318      -0.6836      1.00000
    319      -0.6722      1.00000
    320      -0.6550      1.00000
    321      -0.6291      1.00000
    322      -0.6099      1.00000
    323      -0.6017      1.00000
    324      -0.5985      1.00000
    325      -0.5621      1.00000
    326      -0.5554      1.00000
    327      -0.5440      1.00000
    328      -0.5208      1.00000
    329      -0.5202      1.00000
    330      -0.5046      1.00000
    331      -0.4956      1.00000
    332      -0.4902      1.00000
    333      -0.4570      1.00000
    334      -0.4488      1.00000
    335      -0.4320      1.00000
    336      -0.4094      1.00000
    337      -0.3958      1.00000
    338      -0.3701      1.00000
    339      -0.3627      1.00000
    340      -0.3554      1.00000
    341      -0.3377      1.00000
    342      -0.3211      1.00000
    343      -0.3139      1.00000
    344      -0.3024      1.00000
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    843      10.9429      0.00000
    844      10.9976      0.00000
 Fermi energy:         4.2192674316

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3785      1.00000
      2     -12.9019      1.00000
      3     -12.8157      1.00000
      4     -12.7152      1.00000
      5     -12.6566      1.00000
      6     -12.5629      1.00000
      7     -12.4790      1.00000
      8     -12.4034      1.00000
      9     -12.3864      1.00000
     10     -12.3525      1.00000
     11     -12.3142      1.00000
     12     -12.2612      1.00000
     13     -12.2053      1.00000
     14     -12.1548      1.00000
     15     -12.1494      1.00000
     16     -12.0798      1.00000
     17     -12.0369      1.00000
     18     -12.0054      1.00000
     19     -11.9498      1.00000
     20     -11.9150      1.00000
     21     -11.8653      1.00000
     22     -11.8568      1.00000
     23     -11.7903      1.00000
     24     -11.7495      1.00000
     25     -11.7037      1.00000
     26     -11.6612      1.00000
     27     -11.6144      1.00000
     28     -11.5910      1.00000
     29     -11.5551      1.00000
     30     -11.5105      1.00000
     31     -11.4691      1.00000
     32     -11.4308      1.00000
     33     -11.4270      1.00000
     34     -11.3977      1.00000
     35     -11.3825      1.00000
     36     -11.3441      1.00000
     37     -11.3233      1.00000
     38     -11.3167      1.00000
     39     -11.2970      1.00000
     40     -11.2795      1.00000
     41     -11.2653      1.00000
     42     -11.2553      1.00000
     43     -11.2335      1.00000
     44     -11.2259      1.00000
     45     -11.2184      1.00000
     46     -11.2092      1.00000
     47     -11.2029      1.00000
     48     -11.1960      1.00000
     49     -11.1791      1.00000
     50     -11.1460      1.00000
     51     -11.1422      1.00000
     52     -11.1124      1.00000
     53     -11.0965      1.00000
     54     -11.0875      1.00000
     55     -11.0715      1.00000
     56     -11.0495      1.00000
     57     -11.0171      1.00000
     58     -11.0152      1.00000
     59     -11.0090      1.00000
     60     -10.9804      1.00000
     61     -10.9619      1.00000
     62     -10.9459      1.00000
     63     -10.9407      1.00000
     64     -10.9210      1.00000
     65     -10.9075      1.00000
     66     -10.8843      1.00000
     67     -10.8742      1.00000
     68     -10.8634      1.00000
     69     -10.8416      1.00000
     70     -10.8136      1.00000
     71     -10.7988      1.00000
     72     -10.7635      1.00000
     73     -10.7454      1.00000
     74     -10.7182      1.00000
     75     -10.7131      1.00000
     76     -10.6967      1.00000
     77     -10.6774      1.00000
     78     -10.6604      1.00000
     79     -10.6478      1.00000
     80     -10.6426      1.00000
     81     -10.6140      1.00000
     82     -10.5907      1.00000
     83     -10.5882      1.00000
     84     -10.5699      1.00000
     85     -10.5633      1.00000
     86     -10.5478      1.00000
     87     -10.5363      1.00000
     88     -10.5185      1.00000
     89     -10.5009      1.00000
     90     -10.4966      1.00000
     91     -10.4774      1.00000
     92     -10.4677      1.00000
     93     -10.4548      1.00000
     94     -10.4432      1.00000
     95     -10.4296      1.00000
     96     -10.4248      1.00000
     97     -10.4218      1.00000
     98     -10.3929      1.00000
     99     -10.3860      1.00000
    100     -10.3787      1.00000
    101     -10.3696      1.00000
    102     -10.3530      1.00000
    103     -10.3523      1.00000
    104     -10.3476      1.00000
    105     -10.3360      1.00000
    106     -10.3256      1.00000
    107     -10.3198      1.00000
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    716       8.6930      0.00000
    717       8.7137      0.00000
    718       8.7403      0.00000
    719       8.7624      0.00000
    720       8.7784      0.00000
    721       8.7860      0.00000
    722       8.8076      0.00000
    723       8.8249      0.00000
    724       8.8516      0.00000
    725       8.8731      0.00000
    726       8.8831      0.00000
    727       8.8930      0.00000
    728       8.9163      0.00000
    729       8.9358      0.00000
    730       8.9800      0.00000
    731       8.9848      0.00000
    732       9.0039      0.00000
    733       9.0213      0.00000
    734       9.0337      0.00000
    735       9.0464      0.00000
    736       9.0818      0.00000
    737       9.1089      0.00000
    738       9.1180      0.00000
    739       9.1438      0.00000
    740       9.1512      0.00000
    741       9.1720      0.00000
    742       9.2070      0.00000
    743       9.2226      0.00000
    744       9.2405      0.00000
    745       9.2583      0.00000
    746       9.2629      0.00000
    747       9.2794      0.00000
    748       9.3261      0.00000
    749       9.3446      0.00000
    750       9.3461      0.00000
    751       9.3663      0.00000
    752       9.4071      0.00000
    753       9.4181      0.00000
    754       9.4371      0.00000
    755       9.4570      0.00000
    756       9.5149      0.00000
    757       9.5416      0.00000
    758       9.5480      0.00000
    759       9.5662      0.00000
    760       9.6197      0.00000
    761       9.6338      0.00000
    762       9.6425      0.00000
    763       9.6799      0.00000
    764       9.7241      0.00000
    765       9.7537      0.00000
    766       9.7607      0.00000
    767       9.7920      0.00000
    768       9.8211      0.00000
    769       9.8512      0.00000
    770       9.8591      0.00000
    771       9.8704      0.00000
    772       9.8789      0.00000
    773       9.8980      0.00000
    774       9.9009      0.00000
    775       9.9317      0.00000
    776       9.9515      0.00000
    777       9.9625      0.00000
    778       9.9890      0.00000
    779       9.9922      0.00000
    780      10.0103      0.00000
    781      10.0212      0.00000
    782      10.0358      0.00000
    783      10.0457      0.00000
    784      10.0607      0.00000
    785      10.0762      0.00000
    786      10.0832      0.00000
    787      10.1000      0.00000
    788      10.1071      0.00000
    789      10.1182      0.00000
    790      10.1325      0.00000
    791      10.1391      0.00000
    792      10.1544      0.00000
    793      10.1631      0.00000
    794      10.1676      0.00000
    795      10.1971      0.00000
    796      10.2024      0.00000
    797      10.2149      0.00000
    798      10.2254      0.00000
    799      10.2347      0.00000
    800      10.2489      0.00000
    801      10.2597      0.00000
    802      10.2717      0.00000
    803      10.2770      0.00000
    804      10.2882      0.00000
    805      10.2954      0.00000
    806      10.2963      0.00000
    807      10.3204      0.00000
    808      10.3349      0.00000
    809      10.3492      0.00000
    810      10.3593      0.00000
    811      10.3612      0.00000
    812      10.3806      0.00000
    813      10.3855      0.00000
    814      10.4011      0.00000
    815      10.4199      0.00000
    816      10.4380      0.00000
    817      10.4429      0.00000
    818      10.4620      0.00000
    819      10.4700      0.00000
    820      10.4860      0.00000
    821      10.4861      0.00000
    822      10.5077      0.00000
    823      10.5163      0.00000
    824      10.5307      0.00000
    825      10.5380      0.00000
    826      10.5457      0.00000
    827      10.5544      0.00000
    828      10.5735      0.00000
    829      10.5849      0.00000
    830      10.6167      0.00000
    831      10.6325      0.00000
    832      10.6558      0.00000
    833      10.6791      0.00000
    834      10.6937      0.00000
    835      10.7044      0.00000
    836      10.7223      0.00000
    837      10.7580      0.00000
    838      10.7878      0.00000
    839      10.7914      0.00000
    840      10.8168      0.00000
    841      10.8295      0.00000
    842      10.8767      0.00000
    843      10.9150      0.00000
    844      10.9666      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
  5.476   6.538   0.008   0.001   0.001   0.014   0.002   0.002
  6.538   7.796   0.010   0.001   0.001   0.018   0.003   0.003
  0.008   0.010   1.267  -0.001  -0.001   2.118  -0.001  -0.001
  0.001   0.001  -0.001   1.270  -0.000  -0.001   2.123  -0.000
  0.001   0.001  -0.001  -0.000   1.272  -0.001  -0.000   2.126
  0.014   0.018   2.118  -0.001  -0.001   3.555  -0.002  -0.002
  0.002   0.003  -0.001   2.123  -0.000  -0.002   3.564  -0.001
  0.002   0.003  -0.001  -0.000   2.126  -0.002  -0.001   3.569
 -0.002  -0.002  -0.000   0.000   0.006   0.000   0.001   0.010
 -0.002  -0.003  -0.000   0.004   0.000   0.001   0.007   0.001
 -0.000   0.000  -0.003   0.000   0.001  -0.005  -0.000   0.001
 -0.001  -0.001   0.000   0.000  -0.002   0.001   0.000  -0.002
  0.007   0.008  -0.002  -0.001  -0.001  -0.005  -0.001  -0.001
 pseudopotential strength for first ion, spin component:           2
  5.476   6.538   0.008   0.001   0.001   0.014   0.002   0.002
  6.538   7.796   0.010   0.001   0.001   0.018   0.003   0.003
  0.008   0.010   1.267  -0.001  -0.001   2.118  -0.001  -0.001
  0.001   0.001  -0.001   1.270  -0.000  -0.001   2.123  -0.000
  0.001   0.001  -0.001  -0.000   1.272  -0.001  -0.000   2.126
  0.014   0.018   2.118  -0.001  -0.001   3.555  -0.002  -0.002
  0.002   0.003  -0.001   2.123  -0.000  -0.002   3.564  -0.001
  0.002   0.003  -0.001  -0.000   2.126  -0.002  -0.001   3.569
 -0.002  -0.002  -0.000   0.000   0.006  -0.000   0.001   0.010
 -0.002  -0.003  -0.000   0.004   0.000   0.001   0.007   0.001
 -0.000   0.000  -0.003   0.000   0.001  -0.005  -0.000   0.001
 -0.001  -0.001   0.000   0.000  -0.002   0.001   0.000  -0.002
  0.007   0.008  -0.002  -0.001  -0.001  -0.005  -0.001  -0.001
 total augmentation occupancy for first ion, spin component:           1
  7.237  -3.699   0.445  -0.121  -0.162  -0.152   0.044   0.058  -0.010  -0.051  -0.072   0.015   0.029
 -3.699   2.061  -0.295   0.053   0.096   0.097  -0.024  -0.034   0.007   0.032   0.029  -0.007  -0.023
  0.445  -0.295   3.773  -0.165  -0.021  -1.028   0.054   0.005  -0.001  -0.274  -0.041   0.009   0.380
 -0.121   0.053  -0.165   3.326   0.067   0.054  -0.906  -0.019   0.006   0.033   0.449  -0.023  -0.001
 -0.162   0.096  -0.021   0.067   3.912   0.005  -0.019  -1.075   0.504   0.009   0.006  -0.291  -0.046
 -0.152   0.097  -1.028   0.054   0.005   0.296  -0.018  -0.002  -0.001   0.072   0.012  -0.002  -0.099
  0.044  -0.024   0.054  -0.906  -0.019  -0.018   0.260   0.006  -0.002  -0.010  -0.118   0.006   0.002
  0.058  -0.034   0.005  -0.019  -1.075  -0.002   0.006   0.313  -0.134  -0.002  -0.003   0.078   0.013
 -0.010   0.007  -0.001   0.006   0.504  -0.001  -0.002  -0.134   0.135   0.002   0.000  -0.048  -0.004
 -0.051   0.032  -0.274   0.033   0.009   0.072  -0.010  -0.002   0.002   0.072   0.001  -0.001  -0.034
 -0.072   0.029  -0.041   0.449   0.006   0.012  -0.118  -0.003   0.000   0.001   0.140  -0.002  -0.003
  0.015  -0.007   0.009  -0.023  -0.291  -0.002   0.006   0.078  -0.048  -0.001  -0.002   0.076   0.005
  0.029  -0.023   0.380  -0.001  -0.046  -0.099   0.002   0.013  -0.004  -0.034  -0.003   0.005   0.110
 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        1.006   1.375   0.370   2.751
    2        1.009   1.409   0.387   2.805
    3        1.006   1.381   0.372   2.759
    4        1.003   1.370   0.366   2.739
    5        1.018   1.457   0.407   2.882
    6        1.003   1.372   0.367   2.742
    7        1.010   1.416   0.389   2.816
    8        1.008   1.414   0.389   2.811
    9        1.001   1.334   0.349   2.685
   10        1.004   1.329   0.353   2.686
   11        1.006   1.391   0.378   2.774
   12        0.999   1.336   0.354   2.688
   13        1.004   1.371   0.368   2.742
   14        0.994   1.322   0.348   2.664
   15        1.004   1.378   0.372   2.754
   16        1.006   1.367   0.374   2.748
   17        0.998   1.329   0.346   2.674
   18        1.004   1.362   0.364   2.730
   19        1.041   1.422   0.413   2.875
   20        1.013   1.376   0.380   2.770
   21        1.009   1.410   0.389   2.808
   22        1.032   1.488   0.429   2.949
   23        1.038   1.338   0.352   2.728
   24        1.016   1.451   0.407   2.875
   25        1.008   1.386   0.376   2.769
   26        0.997   1.334   0.363   2.694
   27        1.009   1.403   0.382   2.794
   28        1.003   1.366   0.366   2.735
   29        1.001   1.355   0.361   2.717
   30        1.001   1.345   0.356   2.701
   31        1.030   1.471   0.424   2.925
   32        1.012   1.411   0.387   2.810
   33        0.996   1.306   0.337   2.639
   34        1.057   1.472   0.449   2.978
   35        1.002   1.371   0.376   2.749
   36        1.016   1.435   0.395   2.846
   37        1.038   1.382   0.389   2.810
   38        1.065   1.387   0.377   2.829
   39        1.017   1.455   0.407   2.879
   40        1.012   1.403   0.381   2.795
   41        1.023   1.416   0.390   2.829
   42        1.013   1.426   0.393   2.832
   43        1.014   1.405   0.383   2.802
   44        1.009   1.400   0.382   2.792
   45        1.001   1.358   0.363   2.721
   46        1.007   1.393   0.379   2.779
   47        1.012   1.427   0.397   2.836
   48        1.005   1.379   0.372   2.756
   49        1.013   1.397   0.382   2.791
   50        1.006   1.386   0.375   2.767
   51        1.013   1.431   0.397   2.840
   52        1.008   1.401   0.393   2.802
   53        1.009   1.382   0.372   2.763
   54        1.005   1.365   0.364   2.733
   55        1.004   1.361   0.364   2.729
   56        1.006   1.292   0.343   2.641
   57        1.014   1.434   0.399   2.848
   58        1.004   1.355   0.363   2.722
   59        1.013   1.408   0.386   2.807
   60        0.997   1.341   0.357   2.695
   61        1.005   1.389   0.377   2.770
   62        1.012   1.422   0.391   2.824
   63        1.006   1.375   0.369   2.751
   64        1.011   1.364   0.369   2.744
   65        1.006   1.389   0.375   2.770
   66        1.000   1.338   0.354   2.692
   67        1.013   1.417   0.388   2.818
   68        1.008   1.409   0.388   2.805
   69        1.013   1.419   0.389   2.822
   70        1.006   1.375   0.367   2.749
   71        1.004   1.376   0.371   2.751
   72        1.012   1.419   0.392   2.823
   73        0.997   1.326   0.347   2.670
   74        1.009   1.405   0.384   2.799
   75        1.001   1.350   0.358   2.709
   76        0.997   1.323   0.346   2.666
   77        0.996   1.320   0.343   2.658
   78        1.002   1.357   0.361   2.720
   79        1.010   1.399   0.381   2.790
   80        1.008   1.405   0.385   2.799
   81        1.013   1.394   0.378   2.784
   82        1.000   1.361   0.364   2.725
   83        1.008   1.394   0.379   2.781
   84        1.014   1.425   0.392   2.830
   85        1.015   1.439   0.399   2.853
   86        1.012   1.400   0.383   2.794
   87        1.011   1.409   0.385   2.805
   88        1.010   1.405   0.384   2.800
   89        1.011   1.400   0.380   2.791
   90        1.000   1.335   0.349   2.684
   91        1.005   1.367   0.365   2.737
   92        1.009   1.413   0.388   2.811
   93        0.997   1.335   0.354   2.687
   94        1.017   1.401   0.390   2.809
   95        1.011   1.411   0.394   2.816
   96        1.015   1.411   0.381   2.807
   97        1.006   1.300   0.339   2.645
   98        1.011   1.367   0.443   2.821
   99        1.013   1.422   0.391   2.827
  100        1.002   1.360   0.363   2.725
  101        1.017   1.377   0.364   2.758
  102        1.007   1.410   0.388   2.806
  103        1.015   1.444   0.404   2.864
  104        1.012   1.422   0.393   2.826
  105        1.007   1.381   0.371   2.759
  106        1.011   1.417   0.388   2.816
  107        1.009   1.392   0.377   2.779
  108        1.004   1.364   0.364   2.733
  109        1.026   1.473   0.422   2.922
  110        1.020   1.430   0.405   2.855
  111        1.000   1.337   0.352   2.689
  112        0.993   1.308   0.350   2.650
  113        0.986   1.175   0.297   2.458
  114        1.022   1.433   0.395   2.850
  115        0.998   1.320   0.346   2.663
  116        1.036   1.496   0.443   2.975
  117        1.020   1.473   0.419   2.912
  118        1.001   1.347   0.355   2.702
  119        1.000   1.321   0.343   2.663
  120        1.009   1.391   0.376   2.776
  121        1.017   1.442   0.402   2.861
  122        1.001   1.350   0.357   2.708
  123        1.000   1.346   0.356   2.702
  124        1.005   1.365   0.365   2.736
  125        1.006   1.383   0.373   2.762
  126        1.002   1.351   0.356   2.708
  127        1.007   1.378   0.370   2.755
  128        0.999   1.323   0.352   2.674
  129        1.014   1.426   0.393   2.834
  130        1.004   1.352   0.357   2.713
  131        1.020   1.470   0.417   2.907
  132        1.017   1.441   0.400   2.858
  133        1.004   1.360   0.362   2.726
  134        1.009   1.408   0.386   2.803
  135        1.013   1.425   0.394   2.832
  136        1.006   1.385   0.374   2.765
  137        0.999   1.334   0.349   2.683
  138        1.006   1.393   0.378   2.777
  139        1.008   1.379   0.370   2.757
  140        1.010   1.408   0.384   2.801
  141        1.007   1.390   0.375   2.773
  142        1.011   1.426   0.396   2.834
  143        1.017   1.447   0.402   2.866
  144        0.999   1.315   0.340   2.655
  145        1.005   1.374   0.368   2.747
  146        1.003   1.349   0.356   2.708
  147        1.005   1.377   0.372   2.754
  148        1.001   1.364   0.366   2.730
  149        1.010   1.406   0.383   2.798
  150        0.991   1.284   0.329   2.604
  151        1.241   2.440   0.000   3.680
  152        1.241   2.441   0.000   3.682
  153        1.242   2.464   0.000   3.705
  154        1.240   2.444   0.000   3.684
  155        1.241   2.471   0.000   3.712
  156        1.242   2.455   0.000   3.697
  157        1.240   2.446   0.000   3.685
  158        1.240   2.453   0.000   3.693
  159        1.240   2.459   0.000   3.700
  160        1.241   2.434   0.000   3.675
  161        1.245   2.412   0.000   3.656
  162        1.241   2.429   0.000   3.669
  163        1.240   2.464   0.000   3.703
  164        1.240   2.459   0.000   3.699
  165        1.242   2.417   0.000   3.660
  166        1.241   2.440   0.000   3.681
  167        1.239   2.466   0.000   3.706
  168        1.242   2.449   0.000   3.691
  169        1.244   2.409   0.000   3.653
  170        1.243   2.471   0.000   3.714
  171        1.243   2.428   0.000   3.670
  172        1.242   2.450   0.000   3.692
  173        1.250   2.464   0.000   3.714
  174        1.243   2.454   0.000   3.698
  175        1.240   2.458   0.000   3.698
  176        1.245   2.440   0.000   3.685
  177        1.240   2.453   0.000   3.694
  178        1.242   2.458   0.000   3.700
  179        1.240   2.446   0.000   3.686
  180        1.241   2.437   0.000   3.677
  181        1.244   2.433   0.000   3.676
  182        1.240   2.467   0.000   3.707
  183        1.242   2.441   0.000   3.682
  184        1.242   2.444   0.000   3.686
  185        1.249   2.396   0.000   3.646
  186        1.246   2.426   0.000   3.672
  187        1.244   2.435   0.000   3.679
  188        1.255   2.428   0.000   3.683
  189        1.245   2.477   0.000   3.722
  190        1.241   2.464   0.000   3.705
  191        1.249   2.417   0.000   3.666
  192        1.239   2.468   0.000   3.707
  193        1.240   2.449   0.000   3.690
  194        1.241   2.425   0.000   3.666
  195        1.240   2.445   0.000   3.685
  196        1.241   2.449   0.000   3.690
  197        1.240   2.446   0.000   3.687
  198        1.242   2.420   0.000   3.662
  199        1.241   2.462   0.000   3.703
  200        1.242   2.466   0.000   3.707
  201        1.241   2.462   0.000   3.703
  202        1.244   2.406   0.000   3.649
  203        1.241   2.467   0.000   3.708
  204        1.243   2.443   0.000   3.686
  205        1.242   2.440   0.000   3.681
  206        1.243   2.512   0.000   3.755
  207        1.241   2.482   0.000   3.722
  208        1.241   2.427   0.000   3.668
  209        1.243   2.413   0.000   3.655
  210        1.241   2.443   0.000   3.684
  211        1.240   2.451   0.000   3.691
  212        1.240   2.445   0.000   3.685
  213        1.240   2.454   0.000   3.694
  214        1.242   2.439   0.000   3.681
  215        1.243   2.434   0.000   3.677
  216        1.240   2.419   0.000   3.659
  217        1.241   2.461   0.000   3.701
  218        1.241   2.439   0.000   3.681
  219        1.242   2.445   0.000   3.687
  220        1.242   2.464   0.000   3.706
  221        1.240   2.432   0.000   3.672
  222        1.241   2.431   0.000   3.672
  223        1.240   2.454   0.000   3.694
  224        1.242   2.418   0.000   3.659
  225        1.240   2.454   0.000   3.694
  226        1.244   2.408   0.000   3.652
  227        1.241   2.444   0.000   3.685
  228        1.241   2.454   0.000   3.695
  229        1.244   2.454   0.000   3.697
  230        1.241   2.476   0.000   3.717
  231        1.240   2.451   0.000   3.691
  232        1.241   2.450   0.000   3.691
  233        1.243   2.455   0.000   3.698
  234        1.240   2.435   0.000   3.675
  235        1.242   2.462   0.000   3.704
  236        1.241   2.452   0.000   3.693
  237        1.242   2.441   0.000   3.683
  238        1.240   2.448   0.000   3.687
  239        1.241   2.466   0.000   3.707
  240        1.242   2.459   0.000   3.701
  241        1.240   2.449   0.000   3.689
  242        1.240   2.428   0.000   3.669
  243        1.242   2.416   0.000   3.659
  244        1.259   2.438   0.000   3.697
  245        1.248   2.451   0.000   3.700
  246        1.241   2.458   0.000   3.700
  247        1.249   2.440   0.000   3.689
  248        1.254   2.421   0.000   3.675
  249        1.240   2.512   0.000   3.752
  250        1.241   2.464   0.000   3.705
  251        1.256   2.383   0.000   3.639
  252        1.240   2.465   0.000   3.705
  253        1.241   2.464   0.000   3.705
  254        1.242   2.449   0.000   3.690
  255        1.241   2.430   0.000   3.671
  256        1.247   2.474   0.000   3.721
  257        1.240   2.447   0.000   3.687
  258        1.241   2.421   0.000   3.662
  259        1.254   2.415   0.000   3.669
  260        1.244   2.437   0.000   3.681
  261        1.241   2.441   0.000   3.682
  262        1.246   2.426   0.000   3.672
  263        1.255   2.416   0.000   3.671
  264        1.240   2.459   0.000   3.699
  265        1.246   2.442   0.000   3.688
  266        1.253   2.424   0.000   3.677
  267        1.240   2.451   0.000   3.690
  268        1.243   2.458   0.000   3.700
  269        1.242   2.449   0.000   3.691
  270        1.240   2.456   0.000   3.696
  271        1.241   2.442   0.000   3.683
  272        1.241   2.446   0.000   3.687
  273        1.241   2.465   0.000   3.706
  274        1.247   2.458   0.000   3.705
  275        1.240   2.459   0.000   3.698
  276        1.240   2.447   0.000   3.687
  277        1.241   2.459   0.000   3.699
  278        1.243   2.458   0.000   3.701
  279        1.242   2.471   0.000   3.713
  280        1.243   2.424   0.000   3.667
  281        1.243   2.484   0.000   3.727
  282        1.241   2.479   0.000   3.720
  283        1.242   2.438   0.000   3.680
  284        1.242   2.423   0.000   3.665
  285        1.240   2.450   0.000   3.690
  286        1.241   2.452   0.000   3.693
  287        1.240   2.440   0.000   3.680
  288        1.240   2.442   0.000   3.682
  289        1.241   2.465   0.000   3.705
  290        1.240   2.478   0.000   3.718
  291        1.240   2.456   0.000   3.696
  292        1.240   2.452   0.000   3.691
  293        1.239   2.478   0.000   3.717
  294        1.243   2.434   0.000   3.677
  295        1.241   2.438   0.000   3.679
  296        1.240   2.435   0.000   3.676
  297        1.241   2.441   0.000   3.682
  298        1.242   2.433   0.000   3.675
  299        1.242   2.423   0.000   3.664
  300        1.241   2.430   0.000   3.671
--------------------------------------------------
tot        337.705 574.662  56.478 968.846



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.003  -0.003   0.000  -0.000
 
    CHARGE:  cpu time      0.1365: real time      0.1371
    FORLOC:  cpu time      0.0721: real time      0.0723
    FORNL :  cpu time      1.8088: real time      1.8210
    FORCOR:  cpu time      1.1605: real time      1.1643
    FORHAR:  cpu time      0.0752: real time      0.0754
    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
 -----------------------------------------------------------------------------------------------
   -.960E+00 0.115E+02 -.191E+01   0.476E+00 -.110E+02 0.164E+01   0.631E+00 -.142E+01 0.640E+00   -.187E-03 -.113E-03 -.597E-03
   0.541E+01 0.277E+01 0.616E+01   -.590E+01 -.340E+01 -.519E+01   -.105E+01 0.295E+00 -.701E+00   -.973E-03 0.478E-03 -.129E-03
   -.259E+01 0.421E-01 -.585E+01   0.220E+01 -.420E+00 0.583E+01   0.777E+00 0.210E+00 0.769E+00   0.136E-03 -.736E-04 0.644E-03
   -.311E+01 0.223E+01 -.138E+01   0.238E+01 -.239E+01 0.394E+00   0.796E+00 0.113E-01 0.108E+00   0.158E-03 -.154E-03 -.456E-03
   -.520E+00 0.695E+01 0.248E+01   -.135E+00 -.564E+01 -.184E+01   0.145E+00 -.305E+00 -.619E+00   -.533E-03 0.688E-03 0.598E-04
   0.104E+01 -.570E+00 -.611E+01   -.104E+01 0.849E+00 0.592E+01   0.358E+00 0.317E-01 0.762E+00   -.150E-04 -.167E-03 0.419E-03
   0.315E+01 -.595E+01 -.298E+01   -.295E+01 0.541E+01 0.229E+01   -.351E+00 0.730E+00 -.132E+00   0.289E-03 -.337E-04 -.105E-03
   -.383E+01 -.345E+01 -.567E+01   0.347E+01 0.357E+01 0.505E+01   0.293E+00 -.274E-02 0.509E+00   -.185E-03 0.369E-03 -.162E-03
   -.172E+01 0.448E+01 -.412E+00   0.915E+00 -.384E+01 0.899E+00   0.313E+00 -.118E+01 0.197E+00   -.124E-04 0.928E-04 0.310E-03
   0.338E+01 -.104E+02 -.318E+01   -.266E+01 0.102E+02 0.404E+01   -.611E+00 0.184E+01 0.882E+00   0.500E-05 0.793E-04 0.583E-04
   -.363E+01 -.207E+01 -.258E+01   0.311E+01 0.297E+01 0.300E+01   -.121E+00 0.174E+00 0.412E+00   -.131E-03 0.444E-04 -.429E-03
   0.468E+01 -.335E+01 0.205E+01   -.357E+01 0.285E+01 -.198E+01   -.415E+00 0.128E-01 -.539E+00   0.292E-05 -.272E-05 0.296E-03
   -.399E+01 0.145E+01 -.382E+01   0.366E+01 -.787E+00 0.283E+01   0.364E+00 -.720E+00 0.200E+00   -.400E-03 0.315E-03 -.274E-03
   0.504E+01 0.508E-01 -.284E+01   -.444E+01 -.110E+00 0.307E+01   -.762E+00 -.265E+00 0.109E+00   -.537E-03 -.162E-03 -.315E-03
   -.905E-01 -.483E+01 0.283E+01   -.153E+00 0.425E+01 -.223E+01   -.410E+00 0.102E+01 -.750E-01   0.668E-04 0.215E-04 0.571E-03
   -.570E+01 0.264E+01 0.276E+01   0.572E+01 -.213E+01 -.353E+01   -.588E+00 -.144E+01 -.704E+00   -.147E-02 0.615E-03 -.160E-02
   0.768E+00 0.372E+01 -.606E+00   -.808E+00 -.389E+01 0.215E+00   0.155E+00 -.349E+00 -.275E+00   -.134E-02 -.647E-03 0.568E-03
   0.247E+01 0.448E+01 0.200E+01   -.178E+01 -.430E+01 -.102E+01   -.781E-01 -.996E-02 -.940E+00   0.154E-03 0.178E-03 0.813E-03
   -.114E+02 0.188E+00 0.642E+01   0.975E+01 -.316E+01 -.574E+01   0.211E+01 0.385E+01 0.700E+00   -.672E-03 0.889E-03 -.157E-02
   -.215E+01 0.569E+00 0.233E+00   0.171E+01 -.157E+01 -.678E+00   0.119E+01 0.177E+01 0.942E+00   -.559E-03 0.125E-02 0.657E-03
   0.108E+02 0.454E+01 -.803E+01   -.104E+02 -.470E+01 0.853E+01   -.125E+01 -.320E+00 0.774E+00   -.964E-04 -.105E-03 0.939E-03
   0.127E+01 -.142E+02 0.653E+01   -.169E+01 0.130E+02 -.724E+01   -.226E+00 0.373E+01 0.220E+00   -.719E-04 0.496E-06 -.477E-03
   0.861E+00 -.459E+01 -.350E+00   -.762E+00 0.470E+01 0.983E+00   0.104E+01 0.845E+00 -.289E+00   -.321E-04 0.764E-03 0.529E-04
   0.217E+01 -.332E+01 -.180E+01   -.272E+01 0.397E+01 0.190E+01   0.343E-01 0.949E+00 -.530E+00   -.109E-03 -.917E-04 0.774E-03
   -.103E+01 -.552E+01 -.433E+01   0.845E+00 0.552E+01 0.408E+01   -.482E+00 0.825E+00 0.788E+00   -.356E-03 -.727E-05 -.141E-04
   -.321E+00 -.903E+00 -.333E+00   0.388E+00 0.201E+01 0.524E+00   0.664E-01 -.927E+00 -.361E+00   0.452E-04 0.330E-03 -.212E-03
   0.821E+00 -.267E+01 0.182E+01   -.117E+00 0.361E+01 -.167E+01   0.104E+00 0.365E+00 -.301E+00   -.107E-03 0.849E-04 0.311E-03
   0.856E+00 -.630E+01 -.656E+01   -.746E+00 0.661E+01 0.599E+01   -.373E+00 0.485E+00 0.902E+00   -.725E-03 -.824E-04 -.194E-03
   -.333E+01 0.266E+01 -.738E+00   0.334E+01 -.150E+01 0.125E+01   0.662E+00 -.874E+00 -.488E+00   -.440E-03 -.372E-03 -.790E-04
   -.635E+01 -.162E+01 0.457E+01   0.644E+01 0.150E+01 -.441E+01   0.892E+00 -.275E+00 -.910E+00   -.805E-04 0.145E-03 0.191E-03
   -.288E+01 -.809E+01 -.694E+01   0.390E+01 0.921E+01 0.602E+01   -.579E+00 -.114E+01 0.165E+01   0.171E-03 -.601E-04 -.153E-02
   0.533E+01 -.358E+01 -.192E+01   -.463E+01 0.323E+01 0.216E+01   -.661E+00 0.140E+00 0.533E+00   -.757E-03 -.133E-02 0.909E-03
   0.447E+01 -.907E+00 -.497E-01   -.444E+01 0.792E+00 0.295E+00   -.566E+00 0.245E-01 0.121E+00   0.171E-03 0.325E-03 -.379E-03
   0.108E+02 0.152E+02 -.754E+01   -.111E+02 -.159E+02 0.743E+01   -.213E+00 -.411E+00 -.183E-01   0.426E-03 0.138E-02 -.134E-02
   -.196E+00 0.166E+01 0.837E+00   0.157E+00 -.212E+01 -.141E+01   0.608E+00 0.151E+00 0.701E+00   0.291E-04 -.571E-03 0.222E-02
   0.490E+01 0.864E+01 -.605E+01   -.437E+01 -.795E+01 0.657E+01   -.362E+00 -.123E+01 -.507E-01   -.133E-03 -.328E-04 0.516E-03
   0.606E+01 0.146E+01 -.201E+01   -.518E+01 -.490E+01 0.431E+00   -.139E+01 0.307E+01 0.215E+01   0.500E-03 0.562E-03 -.108E-02
   -.540E+01 -.138E+01 0.169E+01   0.449E+01 -.532E+00 -.170E+01   0.959E+00 0.308E+01 -.763E+00   0.407E-03 0.120E-02 0.644E-03
   -.574E+01 0.426E+01 -.120E+02   0.560E+01 -.468E+01 0.114E+02   0.124E+01 -.421E+00 0.645E+00   -.779E-04 -.121E-03 0.966E-03
   -.238E+01 -.122E+01 -.688E+01   0.298E+01 0.575E+00 0.529E+01   -.129E+00 0.127E+00 0.162E+01   -.145E-03 -.238E-03 -.216E-03
   -.672E+01 -.657E+01 -.397E+01   0.739E+01 0.688E+01 0.441E+01   -.401E+00 0.831E+00 -.371E+00   0.414E-03 0.472E-03 -.172E-03
   -.484E+01 0.277E+01 0.111E+01   0.507E+01 -.222E+01 -.537E+00   0.258E+00 -.711E+00 -.482E+00   -.199E-04 -.544E-04 0.517E-03
   -.985E-01 -.189E+01 -.553E+01   0.366E+00 0.143E+01 0.561E+01   -.551E+00 -.425E-01 0.796E+00   -.744E-03 -.284E-03 0.185E-03
   -.523E+01 -.975E+01 -.376E+00   0.523E+01 0.868E+01 0.478E+00   0.156E+01 0.882E+00 -.217E+00   0.121E-03 -.208E-03 0.909E-04
   -.266E+01 -.431E+01 -.190E+00   0.313E+01 0.466E+01 0.206E+00   0.135E+00 0.222E+00 0.355E+00   -.886E-04 0.539E-04 -.218E-03
   0.642E+00 0.847E+01 -.578E+01   -.179E+00 -.735E+01 0.544E+01   0.451E+00 -.109E+01 0.756E+00   -.753E-04 -.403E-03 0.244E-03
   0.261E+01 -.263E+01 -.264E+01   -.249E+01 0.216E+01 0.320E+01   -.166E-01 0.122E+00 0.544E+00   -.977E-05 -.737E-03 0.258E-03
   0.480E+01 0.119E+01 0.796E+00   -.487E+01 -.204E+00 -.645E+00   -.936E+00 -.464E+00 0.285E+00   0.263E-04 0.966E-04 -.430E-03
   0.195E+00 -.129E+02 -.324E+00   -.240E+01 0.133E+02 -.656E+00   0.427E+00 -.233E+00 -.319E+00   -.672E-04 -.275E-03 -.141E-02
   0.410E+01 -.674E+00 -.506E+01   -.456E+01 0.719E+00 0.423E+01   -.511E+00 -.280E+00 0.107E+01   0.803E-03 -.125E-02 0.935E-03
   0.174E+01 0.551E+01 -.177E+01   -.210E+01 -.492E+01 0.217E+01   0.212E+00 -.105E+01 0.380E+00   -.275E-03 0.242E-03 -.361E-03
   0.683E+01 0.379E+01 0.286E+01   -.771E+01 -.245E+01 -.288E+01   0.110E+01 -.804E+00 -.447E-01   0.107E-02 0.800E-03 -.131E-02
   0.493E+01 0.150E+01 -.741E+00   -.502E+01 -.116E+01 0.190E+00   -.503E+00 0.483E+00 0.785E+00   0.144E-02 -.704E-03 0.593E-03
   0.726E+01 -.397E+00 -.125E+02   -.660E+01 0.758E+00 0.121E+02   -.112E+01 0.727E+00 0.976E+00   0.185E-04 0.125E-03 0.560E-03
   -.207E+01 0.956E+00 0.140E+01   0.233E+01 -.164E+01 -.257E+01   0.169E+00 0.682E+00 0.539E+00   0.128E-03 -.117E-03 -.485E-03
   0.227E+01 -.809E+01 0.347E+01   -.723E+00 0.730E+01 -.285E+01   -.109E+01 0.301E+01 -.585E+00   0.936E-03 0.379E-03 -.652E-04
   -.160E+01 -.173E+01 -.305E+01   0.182E+01 0.186E+01 0.373E+01   0.230E+00 0.470E+00 -.377E+00   0.233E-04 -.161E-03 0.643E-03
   -.334E+00 0.604E+00 -.408E+01   0.944E+00 -.794E+00 0.445E+01   0.170E-02 0.264E+00 0.944E+00   -.208E-04 -.631E-03 0.231E-03
   -.552E+01 0.183E+01 0.543E+01   0.467E+01 -.153E+01 -.526E+01   0.401E+00 -.514E+00 -.176E+01   0.325E-03 0.193E-03 -.182E-03
   0.258E+00 0.225E+01 -.255E+01   -.302E+00 -.166E+01 0.281E+01   -.614E+00 -.209E+00 0.181E+00   -.819E-05 -.108E-03 0.391E-04
   0.534E+01 0.521E+01 -.169E+01   -.494E+01 -.471E+01 0.180E+01   -.237E+00 -.359E+00 -.186E+00   0.358E-04 -.701E-03 0.245E-03
   0.536E+01 0.151E+01 0.421E+00   -.519E+01 -.163E+01 -.276E+00   -.367E+00 -.244E+00 0.302E+00   -.318E-03 0.163E-03 -.205E-03
   0.288E+01 0.407E+01 -.340E+01   -.224E+01 -.398E+01 0.340E+01   -.267E+00 -.989E+00 0.673E+00   0.171E-03 -.124E-03 0.579E-04
   -.125E+01 -.218E+01 -.324E+01   0.970E+00 0.214E+01 0.377E+01   0.114E+01 -.228E-01 0.114E+01   0.910E-03 -.320E-03 0.283E-04
   0.361E+01 -.842E+00 -.549E+01   -.373E+01 0.137E+01 0.578E+01   -.447E+00 0.353E-01 0.570E+00   -.147E-04 -.147E-03 0.102E-03
   -.182E+01 0.120E+01 0.391E+01   0.156E+01 -.853E+00 -.370E+01   0.538E+00 0.205E-01 -.106E+01   0.183E-03 -.127E-03 -.268E-03
   -.253E+01 -.212E+01 -.439E+01   0.251E+01 0.238E+01 0.362E+01   0.105E+01 -.238E+00 0.426E+00   0.756E-03 -.170E-03 -.958E-04
   -.321E+01 -.497E+01 0.119E+01   0.325E+01 0.449E+01 -.752E+00   0.588E+00 0.423E+00 -.444E+00   0.537E-03 -.446E-03 0.530E-04
   0.973E+00 0.288E+01 0.100E+01   -.349E+00 -.286E+01 -.761E+00   0.490E-02 -.694E+00 -.343E+00   0.234E-03 0.886E-04 0.808E-04
   -.168E+01 -.329E+01 -.267E+01   0.125E+01 0.328E+01 0.224E+01   -.285E+00 0.700E+00 0.560E+00   0.421E-03 0.252E-03 -.212E-03
   -.521E+01 0.226E+01 0.119E+01   0.625E+01 -.234E+01 -.519E+00   0.639E+00 -.441E+00 -.144E+00   0.544E-03 -.266E-03 -.230E-03
   -.318E+01 -.190E+01 -.112E+00   0.413E+01 0.125E+01 -.188E-01   0.729E+00 0.710E-01 -.380E+00   -.480E-04 0.124E-04 0.506E-03
   -.920E+00 0.412E+01 -.388E+01   0.724E+00 -.390E+01 0.374E+01   -.968E-01 -.527E+00 0.514E+00   0.634E-04 -.263E-03 -.122E-04
   -.296E+01 0.212E+01 0.357E+01   0.283E+01 -.281E+01 -.336E+01   0.382E+00 -.501E+00 -.645E+00   0.234E-04 0.274E-03 -.396E-03
   -.395E+01 -.298E+01 -.278E+01   0.355E+01 0.230E+01 0.237E+01   0.534E-01 0.815E+00 0.979E-01   0.194E-04 -.155E-03 0.422E-03
   -.216E+01 -.207E+01 -.474E+01   0.241E+01 0.194E+01 0.499E+01   0.167E+00 0.684E+00 0.616E+00   0.138E-03 0.175E-03 0.283E-03
   0.889E+00 -.400E-01 0.124E+00   -.563E+00 -.268E+00 -.398E+00   0.728E-01 0.109E+00 -.107E+00   -.135E-02 0.252E-03 -.852E-03
   0.136E+01 0.710E+00 0.818E+00   -.176E+01 -.183E+01 -.800E+00   -.791E-01 0.251E+00 -.604E+00   -.401E-03 0.797E-04 0.619E-03
   -.204E+01 0.870E+01 -.199E+01   0.213E+01 -.779E+01 0.144E+01   0.681E+00 -.482E+00 0.658E+00   0.112E-03 -.407E-03 0.272E-03
   -.175E+01 0.346E+01 -.840E+00   0.146E+01 -.378E+01 0.423E+00   0.326E+00 0.558E+00 0.157E+00   -.116E-02 0.602E-03 -.853E-03
   0.211E+00 0.300E+00 -.159E+00   0.146E+00 -.688E+00 0.661E+00   0.120E+01 0.195E+00 -.360E+00   -.504E-03 0.314E-03 0.672E-03
   0.101E+01 0.604E+01 0.296E+01   -.137E+01 -.502E+01 -.309E+01   0.202E+00 -.673E+00 -.733E+00   0.695E-04 -.247E-03 0.211E-03
   -.455E+01 -.283E+01 -.351E+01   0.386E+01 0.312E+01 0.326E+01   0.103E+01 0.144E+01 0.569E+00   -.103E-03 0.511E-03 -.583E-03
   0.169E+01 -.684E+00 -.160E+01   -.161E+01 0.741E+00 0.230E+01   0.181E+00 -.791E+00 -.267E+00   -.326E-03 0.272E-03 0.316E-03
   -.230E+01 -.353E+01 -.724E+00   0.168E+01 0.320E+01 0.339E+00   0.827E+00 0.220E+00 0.405E+00   -.113E-03 0.290E-04 0.273E-03
   -.134E+01 0.177E+01 -.401E+01   0.134E+01 -.687E+00 0.338E+01   0.353E+00 -.135E+01 0.728E+00   -.838E-04 0.428E-03 -.381E-03
   -.314E+01 -.408E+01 0.106E+01   0.245E+01 0.420E+01 -.539E+00   0.233E+00 -.297E+00 -.180E+00   -.952E-04 0.180E-03 0.178E-03
   0.299E+01 0.513E-01 0.209E+01   -.252E+01 0.568E+00 -.160E+01   -.971E+00 -.609E+00 -.116E+01   -.121E-03 0.496E-03 0.259E-03
   -.577E+00 0.365E+01 0.213E+01   0.268E+00 -.295E+01 -.262E+01   -.229E+00 -.132E+01 -.120E+01   -.669E-03 0.113E-03 -.369E-03
   -.185E+01 -.642E+00 -.113E+00   0.166E+01 0.105E+01 -.627E+00   0.540E-01 -.262E+00 -.416E+00   -.121E-03 -.331E-04 0.231E-03
   -.362E+01 -.257E+01 0.135E+01   0.336E+01 0.298E+01 -.120E+01   -.722E-01 -.469E+00 -.158E+00   -.111E-03 0.937E-03 -.796E-04
   0.115E+00 -.117E+01 -.540E+01   -.414E-01 0.103E+01 0.463E+01   -.133E+00 -.585E+00 0.721E+00   -.171E-02 -.612E-03 -.380E-03
   0.141E+01 0.295E+01 0.447E+01   -.125E+01 -.311E+01 -.317E+01   -.143E+00 -.696E+00 -.112E+01   -.174E-04 -.486E-03 0.493E-03
   0.986E+00 0.891E+00 0.251E+01   -.247E+00 -.122E+01 -.456E+00   -.110E+01 0.283E+00 -.319E+01   -.533E-03 0.178E-03 -.483E-03
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 -----------------------------------------------------------------------------------------------
   -.121E+01 -.125E+02 -.616E+02   -.112E-11 0.260E-12 0.568E-13   0.123E+01 0.125E+02 0.616E+02   0.146E-03 0.334E-02 0.780E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.65223      0.89136      5.18800         0.146990     -0.959125      0.374246
      1.65162      0.91019     10.38653        -1.541773     -0.331704      0.265280
      1.59251      0.90071     15.68845         0.386330     -0.168014      0.744679
      3.20453      3.78021      5.35872         0.071016     -0.155266     -0.876591
      3.22315      3.59156     10.44890        -0.510485      1.008573      0.021659
      3.19207      3.62854      0.00537         0.356106      0.310193      0.575455
      4.73765      6.56084      5.31752        -0.153867      0.187621     -0.827724
      4.80089      6.49521     10.56896        -0.069687      0.112378     -0.111813
      4.88942      6.47963     15.72469        -0.495776     -0.532881      0.685004
      6.41916      9.16474      5.03596         0.106754      1.674694      1.747165
      6.49214      9.18587     10.41812        -0.644156      1.072140      0.836556
      6.24731      9.34295      0.04310         0.698438     -0.493310     -0.466234
      8.13542     11.96105      5.32580         0.031982     -0.057009     -0.794535
      7.98179     12.08536     10.53472        -0.170030     -0.324987      0.343111
      8.00193     12.01529     15.68082        -0.653009      0.440151      0.525673
      3.38831     -1.78788      5.28868        -0.571288     -0.935680     -1.471599
      3.20733     -1.87528     10.56013         0.113613     -0.519062     -0.665491
      3.15094     -1.99224     15.69485         0.614740      0.174634      0.048376
      4.76289      0.90261      4.95818         0.473170      0.873223      1.380851
      4.75493      0.74959     10.47302         0.745900      0.768886      0.497448
      4.80706      0.88855     15.66098        -0.859633     -0.480593      1.274461
      6.47577      3.87920      5.16240        -0.644951      2.562406     -0.484441
      6.11299      3.54792     10.70482         1.143019      0.960665      0.344495
      6.43558      3.57629      0.00134        -0.508638      1.602899     -0.425583
      8.14398      6.51791      5.13210        -0.666303      0.820145      0.531616
      7.98755      6.42184     10.46924         0.133015      0.179747     -0.170947
      7.93556      6.40743     15.72395         0.807666      1.297108     -0.153317
      9.75862      9.23709      5.19422        -0.264679      0.793809      0.325569
      9.60908      9.20008     10.46399         0.669033      0.290500      0.023430
      9.59316      9.25944      0.05522         0.983130     -0.396143     -0.751347
      4.95257     -4.52469      5.13636         0.440827     -0.009364      0.725417
      4.85024     -4.65776     10.36781         0.044719     -0.210192      0.766295
      4.88708     -4.73845     15.70865        -0.533100     -0.090109      0.366400
      6.30451      1.97022      7.06273        -0.556628     -1.080815     -0.128636
      6.39668     -1.93172     10.32202         0.568116     -0.318652      0.135196
      6.37419     -1.88959      0.07952         0.164844     -0.540176      0.469062
      8.23344      1.18970      5.03725        -0.506033     -0.374225      0.562622
      7.93924      0.61025     10.70580         0.046942      1.164230     -0.781595
      7.96440      0.93680      0.04428         1.101373     -0.844559      0.043310
      9.74553      3.87318      5.28781         0.473647     -0.522848      0.032471
      9.79326      3.68213     10.51172         0.276555      1.147198      0.064058
      9.62589      3.63890     15.63984         0.483694     -0.158293      0.092463
     11.37011      6.62064      5.12573        -0.284322     -0.502971      0.867536
     11.18765      6.51778     10.47952         1.565734     -0.197332     -0.114734
     11.19904      6.42814     15.67250         0.604897      0.576026      0.369849
      6.40624     -7.42945      5.21735         0.914855      0.033387      0.414840
      6.44427     -7.39506     10.37359         0.096327     -0.350563      1.104329
      6.44957     -7.51805     15.69951        -1.011421      0.519197      0.435293
      8.06646     -4.50476      5.30325        -1.773276      0.092836     -1.300507
      8.10860     -4.70108     10.46032        -0.968604     -0.235809      0.237186
      8.05396     -4.68725     15.70291        -0.149044     -0.461160      0.779643
      9.66501     -1.74054      5.14404         0.218283      0.532478     -0.063227
      9.52805     -1.99765     10.42995        -0.590016      0.819631      0.235521
      9.52509     -1.93735      0.02339        -0.458181      1.087750      0.530983
     11.39983      0.93516      5.22248         0.429585     -0.004151     -0.638443
     11.22316      0.73199     10.47253         0.449916      2.232469      0.039299
     11.15672      0.82788     15.59767         0.444359      0.591219      0.296743
     12.91353      3.73476      5.06858         0.611359      0.072997      1.310162
     12.94387      3.72078     10.61131        -0.449615     -0.217625     -1.596607
     12.88527      3.56900     15.64514        -0.658482      0.379247      0.442288
      8.04055    -10.24756      5.23722         0.167158      0.140840     -0.076806
      8.04658    -10.20687     10.45462        -0.203120     -0.363426      0.446024
      7.99514    -10.25252     15.67322         0.364899     -0.901694      0.672392
      9.57659     -7.37999      5.07108         0.862094     -0.061557      1.668054
      9.71535     -7.52833     10.53634        -0.566682      0.558389      0.856433
      9.62908     -7.54241      0.14973         0.280951      0.368545     -0.852684
     11.17813     -4.62597      5.30646         1.036215      0.019406     -0.342411
     11.23563     -4.68567     10.40656         0.618768     -0.057094     -0.003620
     11.13283     -4.62250     15.73307         0.628776     -0.679717     -0.102644
     12.96751     -1.91442      5.26906        -0.718932      0.696109      0.126698
     12.71803     -1.90636     10.41696         1.679409     -0.518983      0.525852
     12.65231     -1.85610     15.65922         1.680165     -0.578813     -0.511185
     14.61027      0.85000      5.24778        -0.293055     -0.302101      0.379346
     14.44006      0.99181     10.49827         0.249828     -1.190627     -0.437895
     14.50334      0.81296     15.72527        -0.350367      0.128500     -0.310058
      1.59733     -1.07490      2.55703         0.423208      0.551041      0.869589
      1.57562     -0.98515      7.89940         0.397024     -0.199251     -0.382722
      1.66285     -0.88070     13.14851        -0.479638     -0.867655     -0.585271
      3.16918      1.76349      2.61420         0.768271      0.422169      0.104265
      3.22425      1.81267      7.81062         0.037304      0.239121     -0.260476
      3.09794      1.89211     13.03536         1.555732     -0.192920      0.142340
      4.79512      4.62103      2.66341        -0.163969      0.344139     -0.859721
      4.74948      4.61608      7.89742         0.341342      1.727324      0.319745
      4.79786      4.64058     13.15087         0.266150     -0.732676      0.426852
      6.37418      7.40556      2.61740         0.210764     -0.109536      0.019789
      6.36204      7.45213      7.80566         0.357323     -0.266423      0.101388
      6.47366      7.44432     13.07697        -0.454061     -0.175185      0.337760
      8.08591     10.17248      2.63876        -0.499893      0.011354     -0.659667
      8.13331     10.15082      7.94798        -0.539467     -0.629198     -1.691210
      8.05492     10.15046     13.22731        -0.138859      0.148222     -1.156144
      3.37070     -3.75304      2.63091        -0.338219     -0.055542     -0.005287
      3.26640     -3.69589      7.85223        -0.061759     -0.720048     -0.048043
      3.25483     -3.74518     13.02833         0.013967     -0.861706      0.186866
      4.86507     -0.97333      2.68027        -0.361956     -0.045102     -1.140221
      4.82079     -0.87609      7.72698         0.691066     -1.152079      0.343992
      4.89400     -0.96409     13.19487        -0.645570     -0.460400     -0.738761
      6.44601      1.93574      2.59685        -0.272761     -0.388420      0.195214
      7.87121      2.63666      9.01956        -0.168086     -0.553841     -0.405094
      6.39827      1.71717     13.16912         0.199361      1.111341     -0.116317
      8.11621      4.65382      2.54435        -0.510921      0.265191      0.025354
      8.02086      4.80179      7.75375         0.571578      0.755637      0.070874
      8.01731      4.60066     13.12517         0.311511     -0.405075      0.106109
      9.63393      7.45301      2.48384         0.225423      0.048376      0.632151
      9.72519      7.40940      7.79412         0.313595     -0.146245      0.059935
      9.60676      7.40399     13.10993         0.479869     -0.376057      0.101873
      4.80454     -6.57942      2.63213         0.548325      0.695496     -0.714294
      4.92526     -6.47393      7.79964        -1.174716      0.388871      0.010572
      4.84023     -6.55976     13.01601        -0.370748     -0.533191      0.611323
      6.52653     -3.72483      2.67411        -0.185767     -0.103026     -0.331176
      6.37568     -3.67172      7.69327         1.218201      0.848355      1.258316
      6.47866     -3.85115     13.08214        -0.463114      1.099453      0.099922
      8.02900     -0.80032      2.72460        -0.114104     -1.258161      0.337942
      7.96704     -0.76759      7.50529        -1.560114     -1.068869      0.880292
      7.81996     -0.98779     13.20226         1.845282     -0.619540     -0.210367
      9.82146      1.93108      2.56025        -0.710037     -0.741304      0.112626
      9.87945      1.85291      7.71965        -0.590163      1.229107      0.017646
      9.68118      1.83732     13.00238        -0.911365     -0.420512      1.390263
     11.29299      4.62678      2.58622         0.044108      0.271818     -0.548756
     11.39234      4.66305      7.89757        -0.145183      0.169705     -0.185657
     11.22998      4.61696     13.12734         0.468523     -0.386591     -0.497217
      6.46019     -9.25540      2.50561         0.090381     -0.493371      0.745294
      6.44353     -9.30893      7.82209        -0.260203     -0.035912      0.330330
      6.44880     -9.34311     13.07980        -0.284521      0.337365     -0.642084
      8.02759     -6.43789      2.72252        -0.133066     -0.595954     -1.017731
      8.14393     -6.52357      7.89327        -0.800161      0.040532     -0.667204
      8.06033     -6.50269     13.16045         0.244469     -1.238959     -0.281660
      9.63414     -3.68395      2.62163         0.224757      0.292092      0.597425
      9.56052     -3.63852      7.69210         0.468733      0.127662      1.314477
      9.70487     -3.72068     13.02828        -0.675489     -0.277993      0.608437
     11.40817     -0.90947      2.54172        -1.683337      0.109473      0.817068
     11.15229     -0.90501      7.85131         1.731840     -1.149687     -0.015488
     11.07299     -0.99470     13.03744         0.627228     -0.496260      0.333133
     12.96809      1.79651      2.58329        -0.418836      0.553604     -0.186577
     12.87614      1.79760      7.87659         2.082179      0.830880      0.188068
     12.82292      1.68001     13.10151         0.848001      1.147307     -0.385739
      8.05826    -12.10941      2.58473         0.044494     -0.456167      0.401861
      8.06442    -12.14555      7.85306        -0.749247      0.251812     -0.114405
      8.04852    -12.11848     13.05468        -0.479255     -0.095958     -0.028374
      9.65029     -9.45855      2.72229         0.056410      1.158796     -0.664983
      9.60339     -9.30082      7.94609        -0.055393      0.423282     -0.952495
      9.65026     -9.36294     13.15585         0.144894      1.047169     -0.403803
     11.19560     -6.50900      2.59033         0.859622     -0.353283     -0.026487
     11.16419     -6.52589      7.93941         0.303112      0.529953     -0.649585
     11.32619     -6.53467     13.27761        -1.172037     -0.053442     -1.372143
     12.78499     -3.72030      2.61669         0.229431     -0.646102     -0.103875
     12.91306     -3.80610      7.83754        -0.201129      0.492063     -0.245450
     12.80371     -3.73815     13.00331         0.454835     -0.358606      0.259103
     14.49511     -1.03983      2.61512         0.119014      0.246684      0.230386
     14.44979     -1.08823      7.92277        -0.213723      0.792776      0.013696
     14.45533     -1.01607     13.06238        -0.230489      0.061607      0.132157
      1.60406      0.85545      1.96473        -0.306386     -0.336496     -0.495782
      1.62931      0.88929      7.20885        -0.251163     -0.348736      0.017084
      1.59671      0.92016     12.34167        -0.162152     -0.215948      0.639264
      3.20649      3.63002      2.01287         0.195600      0.207120     -0.532369
      3.17251      3.73588      7.32059         0.022595     -0.869688     -0.441069
      3.22989      3.74790     12.38018        -0.149548     -0.700785      0.798908
      4.81014      6.48648      2.00916        -0.540311     -0.402601     -0.822999
      4.71626      6.55989      7.25166         0.689126     -1.135338      0.285866
      4.84802      6.45667     12.53453         0.036680      0.654457     -0.318261
      6.38912      9.25556      1.99062        -0.047199      0.525027      0.372773
      6.49550      9.24058      7.13578        -0.325834      0.769372     -0.037396
      6.43286      9.27277     12.42254         0.138524      0.238009      0.058002
      8.01000     11.99748      1.94404         0.380828      0.039835     -0.436293
      8.01096     11.96787      7.28023         0.681196      0.438376      0.023404
      8.10638     12.01813     12.53473        -0.528195      0.262654     -0.251634
      3.24171     -1.93615      1.90815         0.067825      0.276879      0.249018
      3.21834     -1.89833      7.19805        -0.646578      1.144442      0.766885
      3.27503     -1.85486     12.53202        -0.546926      0.037663     -0.441794
      4.85500      0.94640      1.94480        -0.021786     -0.111857      0.258195
      4.78305      0.93117      7.03727        -0.844883      0.196306      0.040715
      4.79765      0.89100     12.48249        -0.426928     -0.067738     -0.500534
      6.44817      3.76207      1.92164         0.009209      0.071697      1.243357
      6.37903      3.85348      7.15921         0.535123      0.692357      0.490077
      6.43704      3.62075     12.61554        -0.853493     -0.013711     -0.689389
      8.00787      6.54159      1.93907        -0.060580     -0.665700      0.189396
      8.05265      6.61998      7.15306        -0.229842     -0.831896     -0.345552
      8.01390      6.39930     12.43686         0.191669      0.609017     -0.266858
      9.72348      9.32778      1.99613        -0.051052     -0.228310     -0.348511
      9.73564      9.23909      7.21145        -0.270564      0.622448     -0.245312
      9.63712      9.21918     12.42963         0.053823      0.464235      0.251532
      4.95698     -4.73845      1.98856        -0.859329      0.411395     -0.966168
      4.84695     -4.60694      7.14888        -0.813882     -1.085145     -0.038518
      4.87756     -4.74108     12.38191        -0.599224      0.783919      0.015177
      6.44891     -1.88687      2.02784         0.704857      0.745663     -0.528141
      6.35829     -1.84871      7.20945         1.103596      1.216672      0.365094
      6.39530     -1.93749     12.36467        -0.468546     -0.245667      0.242154
      8.07542      1.01777      1.99936         0.331414      0.541048      0.268165
      8.06082      1.31264      7.27347         0.580638     -1.553358     -0.370233
      8.05382      0.85478     12.55850        -0.457208      0.096539      0.153015
      9.67744      3.73351      1.85257         0.372244      0.008705      0.697950
      9.67297      3.77966      7.30747         0.224388      0.186860     -0.713658
      9.62626      3.64741     12.42911         0.057621      0.807190      0.300619
     11.22531      6.50126      1.94612         0.467457     -0.633284     -0.456620
     11.34014      6.48509      7.13773        -0.044278      0.146119      0.160983
     11.20343      6.42713     12.43224         0.222686      0.659061      0.268296
      6.45381     -7.42407      1.96243         0.054569      0.133766     -0.368008
      6.47193     -7.42874      7.21906         0.667043     -0.546416     -0.264461
      6.46361     -7.46130     12.38265         0.070197     -0.325783      0.471496
      8.11362     -4.65892      1.94985        -0.100707      0.038697     -0.344951
      7.99767     -4.67606      7.23737         0.507203      0.210342     -0.021125
      8.10861     -4.69940     12.48369        -0.094550      0.095431     -0.689977
      9.66308     -1.79930      2.03340         0.057941     -0.065121     -0.645605
      9.63129     -1.71226      7.14053        -0.867638     -0.984129     -0.326020
      9.47768     -1.88508     12.44357        -0.003337      0.050288     -0.613114
     11.33960      0.93506      1.79642        -0.008699     -0.019847      1.354994
     11.36018      0.89751      7.21833        -0.201462     -0.531220     -1.111149
     11.20927      0.84723     12.44095         0.024534     -0.148373     -0.915979
     12.92583      3.68905      1.91594        -0.479855     -0.303572     -0.045032
     12.91445      3.64605      7.13868        -0.279513      0.155907      0.007696
     12.83778      3.60375     12.49188         0.233219      0.192435      1.104807
      8.03294    -10.26576      1.96005         0.193263     -0.171048     -0.607288
      8.04892    -10.23520      7.19547        -0.034903     -0.628839      0.497871
      8.07968    -10.25807     12.44096        -0.475468     -0.180237      0.049405
      9.62992     -7.52588      2.08549        -0.545216     -0.232175      0.210853
      9.67883     -7.47494      7.17037        -0.439888     -0.226235     -0.170637
      9.67920     -7.48406     12.52937         0.311758      0.122091      0.159911
     11.19311     -4.68929      1.94014         0.292067      0.887180      0.238111
     11.21179     -4.64242      7.27374        -0.007622     -0.132999     -0.226376
     11.23415     -4.71513     12.36383         0.303217     -0.287544      0.840516
     12.88831     -1.92941      1.84854         0.111896      0.305520      0.743238
     12.80075     -1.89389      7.25310        -0.001994     -0.278465     -0.028475
     12.72870     -1.88813     12.41387         0.575734      0.422489     -0.130637
     14.52952      0.83866      1.97258         0.085167     -0.164597     -0.318616
     14.48679      0.77238      7.26891         0.274055      0.924622     -0.523306
     14.47647      0.88468     12.43972         0.033814     -0.351170      0.250241
      1.64812     -1.02964      4.59344        -0.002863      0.548684     -0.095691
      1.56776     -0.98510      9.89544         0.242435      0.260110     -0.521370
      1.56256     -0.96800     15.09962         0.201593     -0.014859     -0.171013
      3.18601      1.95049      4.61178        -0.078662      0.234320     -0.450180
      3.25634      1.77861      9.78479         0.258891      0.121886     -0.131212
      3.20965      1.81679     14.98330        -0.364669     -0.132536      0.551035
      4.78247      4.75464      4.60022         0.191100     -0.977870      0.698531
      4.77952      4.66341      9.88223         0.130249     -0.776512     -0.263852
      4.82702      4.54606     15.09834        -0.171102      0.656233      0.370465
      6.40392      7.32217      4.59324         0.434435     -0.239523     -0.299206
      6.38897      7.35220      9.80433         0.467861     -0.324917      0.001996
      6.43764      7.47742     15.04178        -0.350175     -0.281498      0.336536
      8.08762     10.11605      4.55862        -0.097397      0.120962      0.735513
      8.05615     10.20591      9.85463        -0.124578     -0.100520      0.465094
      7.96965     10.14877     15.18083        -0.091412     -0.038259     -0.579837
      3.30054     -3.73581      4.60349        -0.770126      0.876813     -0.303739
      3.19084     -3.76046      9.83938        -0.212576      0.309852      0.235519
      3.22704     -3.84047     14.98783        -0.403676      0.171135      0.808536
      4.85813     -0.84705      4.52622        -0.372616     -0.961624      0.383277
      4.81494     -0.98954      9.75890        -1.060300     -0.159673      0.033240
      4.79469     -0.99268     15.13866        -0.406530      0.123155     -0.379670
      6.46973      2.08698      4.76138        -0.092424     -2.537807     -1.271224
      6.43777      1.78317      9.92092        -0.483544     -0.094748      0.534726
      6.39984      1.78386     15.12787        -0.054397      0.005143     -0.888123
      8.14723      4.67816      4.54328        -0.382534     -0.140794     -0.112065
      8.02673      4.52131      9.83204        -0.397139     -1.052342     -0.551200
      8.01873      4.58378     15.10807        -0.304750     -0.340420     -0.645193
      9.71747      7.43489      4.46446        -0.126088     -0.175177      0.396355
      9.60487      7.31049      9.76089        -0.614125      0.704543      0.372549
      9.58258      7.37684     15.07501        -0.232443     -0.070949      0.273993
      4.92209     -6.40786      4.56757        -0.784145     -0.857502     -0.051180
      4.83718     -6.52090      9.77762        -0.965940     -0.087154      0.029073
      4.80007     -6.61223     15.02985         0.306285      0.148918     -0.104079
      6.48315     -3.65025      4.51894         1.173853     -0.534423      1.387129
      6.48339     -3.80109      9.81490         0.077085      0.164411     -0.584345
      6.48663     -3.74856     15.10416        -0.832055      0.068296     -0.826140
      8.23030     -0.60516      4.64887        -0.178318     -0.735604     -0.454435
      8.00391     -0.93242      9.71467         0.380897     -1.146147     -0.588552
      7.90060     -0.90916     15.13264         0.792502     -0.448912      0.169445
      9.89332      2.04153      4.58644         0.069418      0.343828     -0.342091
      9.58615      1.92508      9.69749         0.311264     -1.296155      1.173708
      9.56457      1.77015     14.99208         0.231149      0.698623      0.071918
     11.32590      4.73639      4.56600         0.114693     -0.176163     -0.462318
     11.35140      4.65512      9.90409        -0.164147     -0.216300     -0.728472
     11.24935      4.57150     15.06682         0.103989     -0.371255     -0.024743
      6.51194     -9.26989      4.49310        -0.532053      0.002055      0.444327
      6.44527     -9.27133      9.85556        -0.051954     -0.597683     -0.659162
      6.39405     -9.36959     15.02369         0.271688      0.045748      0.369991
      7.99217     -6.40614      4.65584         0.263947     -0.242549     -0.195975
      8.11282     -6.57005      9.85454         0.392809      0.061861     -0.168434
      8.04561     -6.58644     15.16318         0.491638      0.215786     -0.778242
      9.68775     -3.61796      4.64962        -0.395953     -0.121286     -0.668165
      9.64886     -3.79054      9.74417         0.127343      0.425077     -0.319832
      9.58067     -3.71155     15.01924         0.312543     -0.413721     -0.204692
     11.38272     -0.88376      4.55650         0.509522     -0.305309     -0.223913
     11.12277     -1.02166      9.81214        -0.113319     -0.068775     -0.339589
     11.07578     -1.00668     15.00060        -0.041917      0.257992      0.013792
     13.05531      1.86518      4.57216        -0.886774     -0.584921     -0.274588
     12.81794      1.84396      9.85529        -0.780761     -0.038265      0.096837
     12.84523      1.70230     15.02375         0.062244      0.216906      0.577252
      8.13510    -12.10977      4.58964        -0.706723      0.291768     -0.280299
      8.01139    -12.07613      9.83801         0.699651     -0.135246     -0.230758
      8.04611    -12.15800     15.02590        -0.448286      0.414652      0.258112
      9.65579     -9.26901      4.66500        -0.085639     -0.544989     -0.261443
      9.68753     -9.36516      9.88915        -0.021857      0.108625     -0.395024
      9.63730     -9.38381     15.12610         0.160122      0.401465     -0.216747
     11.24047     -6.42125      4.53774        -0.236394     -0.480745      0.698408
     11.26949     -6.56149      9.87639        -0.117963     -0.028073      0.026603
     11.27616     -6.55115     15.21754        -0.635298      0.064459     -0.227768
     12.81075     -3.71277      4.57721         0.577872     -0.849573      0.104650
     12.91850     -3.78559      9.81964        -0.457042     -0.017288     -0.011635
     12.71116     -3.71956     14.99385         0.544143     -0.123819      0.276403
     14.60391     -1.04927      4.61730        -0.506815      0.600050     -0.332151
     14.38032     -0.92729      9.89566         0.347470     -0.299722      0.079599
     14.37208     -1.02057     15.06511         0.312735     -0.102682     -0.363598
 -----------------------------------------------------------------------------------
    total drift:                                0.017979     -0.019585      0.004605


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53462630 eV

  energy  without entropy=    -1800.53446914  energy(sigma->0) =    -1800.53454772
 


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


    POTLOK:  cpu time      1.1729: real time      1.1821


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.839897    1.019759
  FORCE total and by dimension   17.662750    2.562406
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6908: real time     11.0286
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135943.88 KBytes
  max/ min on nodes  :       6977.36       4324.42

    ORTHCH:  cpu time      0.7109: real time      0.7154
     LOOP+:  cpu time    130.8995: real time    132.1228


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


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      0.9922: real time      0.9949
     EDDAV:  cpu time      5.9697: real time      6.0107
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1401: real time      0.1409
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2536: real time      7.2991

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4013532E+01  (-0.1071573E+03)
 number of electron    1200.0000002 magnetization       0.0007089
 augmentation part      -31.8094300 magnetization       0.0000027

  free energy =  -0.180454813409E+04  energy without entropy=  -0.180454813409E+04


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




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


    POTLOK:  cpu time      0.1463: real time      0.1800
    SETDIJ:  cpu time      1.0006: real time      1.0034
    EDDIAG:  cpu time      0.7367: real time      0.7414
  RMM-DIIS:  cpu time      3.4643: real time      3.4976
    ORTHCH:  cpu time      0.1850: real time      0.1860
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1407: real time      0.1412
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.6783: real time      5.7544

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1872811E+01  (-0.2530341E+01)
 number of electron    1200.0000002 magnetization       0.0005397
 augmentation part      -31.8332252 magnetization       0.0000768

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0778
  1.0778

  free energy =  -0.180642094557E+04  energy without entropy=  -0.180642094557E+04


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




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


    POTLOK:  cpu time      0.1499: real time      0.1508
    SETDIJ:  cpu time      1.9223: real time      1.9268
    EDDIAG:  cpu time      0.7400: real time      0.7447
  RMM-DIIS:  cpu time      3.6096: real time      3.6339
    ORTHCH:  cpu time      0.1835: real time      0.1847
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1370: real time      0.1376
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.7475: real time      6.7836

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.6326347E-02  (-0.3038039E+00)
 number of electron    1200.0000002 magnetization       0.0003675
 augmentation part      -31.8631039 magnetization       0.0001176

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3237
  1.3237  1.3237

  free energy =  -0.180642727192E+04  energy without entropy=  -0.180642727192E+04


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




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


    POTLOK:  cpu time      0.1680: real time      0.1689
    SETDIJ:  cpu time      0.9972: real time      0.9998
    EDDIAG:  cpu time      0.7287: real time      0.7333
  RMM-DIIS:  cpu time      3.4573: real time      3.4808
    ORTHCH:  cpu time      0.1575: real time      0.1584
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1355: real time      0.1363
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6479: real time      5.6812

 eigenvalue-minimisations  :  3382
 total energy-change (2. order) : 0.8667506E-01  (-0.5375988E-01)
 number of electron    1200.0000002 magnetization       0.0002015
 augmentation part      -31.9558840 magnetization       0.0001026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5345
  2.2184  0.9730  1.4122

  free energy =  -0.180634059687E+04  energy without entropy=  -0.180634059687E+04


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




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


    POTLOK:  cpu time      0.1509: real time      0.1695
    SETDIJ:  cpu time      1.0032: real time      1.0060
    EDDIAG:  cpu time      0.7348: real time      0.7395
  RMM-DIIS:  cpu time      3.6440: real time      3.6699
    ORTHCH:  cpu time      0.1602: real time      0.1612
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1348: real time      0.1355
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8318: real time      5.8853

 eigenvalue-minimisations  :  3505
 total energy-change (2. order) : 0.2893493E-02  (-0.2030799E-01)
 number of electron    1200.0000002 magnetization       0.0001397
 augmentation part      -31.9934065 magnetization       0.0000688

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4801
  2.2534  0.8916  1.3876  1.3876

  free energy =  -0.180633770337E+04  energy without entropy=  -0.180633770337E+04


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




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


    POTLOK:  cpu time      0.1464: real time      0.1474
    SETDIJ:  cpu time      0.9955: real time      0.9985
    EDDIAG:  cpu time      0.7334: real time      0.7382
  RMM-DIIS:  cpu time      3.8192: real time      3.8457
    ORTHCH:  cpu time      0.1605: real time      0.1614
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1360: real time      0.1365
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.9952: real time      6.0320

 eigenvalue-minimisations  :  3657
 total energy-change (2. order) :-0.2652179E-02  (-0.4474811E-02)
 number of electron    1200.0000002 magnetization       0.0000919
 augmentation part      -31.9678464 magnetization       0.0001550

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4319
  2.5409  1.4740  1.4740  0.9242  0.7467

  free energy =  -0.180634035555E+04  energy without entropy=  -0.180634035555E+04


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




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


    POTLOK:  cpu time      0.1640: real time      0.1651
    SETDIJ:  cpu time      0.9940: real time      0.9972
    EDDIAG:  cpu time      0.7700: real time      0.7747
  RMM-DIIS:  cpu time      3.7496: real time      3.7841
    ORTHCH:  cpu time      0.1580: real time      0.1590
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1357: real time      0.1362
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.9752: real time      6.0203

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.5373932E-03  (-0.6484817E-03)
 number of electron    1200.0000002 magnetization       0.0000578
 augmentation part      -31.9633324 magnetization       0.0000604

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4661
  2.9219  1.8294  1.1975  1.1975  0.9648  0.6856

  free energy =  -0.180634089295E+04  energy without entropy=  -0.180634089295E+04


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




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


    POTLOK:  cpu time      0.1624: real time      0.1640
    SETDIJ:  cpu time      0.9964: real time      0.9989
    EDDIAG:  cpu time      0.7323: real time      0.7368
  RMM-DIIS:  cpu time      3.0562: real time      3.0763
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.1057: real time      5.1353

 eigenvalue-minimisations  :  2901
 total energy-change (2. order) :-0.5327777E-04  (-0.1130779E-03)
 number of electron    1200.0000002 magnetization       0.0000578
 augmentation part      -31.9633324 magnetization       0.0000604

  free energy =  -0.180634094622E+04  energy without entropy=  -0.180634094622E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.000   1.349   0.358   2.708
    2        1.008   1.401   0.383   2.791
    3        1.007   1.392   0.377   2.775
    4        1.009   1.408   0.384   2.801
    5        1.015   1.438   0.399   2.851
    6        1.006   1.386   0.373   2.765
    7        1.008   1.392   0.377   2.777
    8        1.008   1.400   0.380   2.788
    9        1.005   1.374   0.368   2.746
   10        1.003   1.355   0.362   2.719
   11        1.007   1.387   0.374   2.767
   12        1.001   1.351   0.359   2.710
   13        1.004   1.360   0.360   2.724
   14        0.998   1.339   0.353   2.690
   15        1.004   1.381   0.373   2.758
   16        1.014   1.395   0.385   2.794
   17        1.003   1.374   0.369   2.746
   18        1.005   1.379   0.371   2.755
   19        1.024   1.418   0.403   2.844
   20        1.008   1.396   0.389   2.794
   21        1.007   1.392   0.378   2.777
   22        1.025   1.405   0.388   2.817
   23        1.037   1.379   0.374   2.791
   24        1.009   1.404   0.383   2.796
   25        1.012   1.415   0.389   2.816
   26        1.002   1.339   0.366   2.707
   27        1.007   1.395   0.378   2.781
   28        1.005   1.380   0.372   2.757
   29        1.003   1.372   0.369   2.743
   30        1.002   1.362   0.364   2.728
   31        1.015   1.395   0.387   2.797
   32        1.008   1.392   0.377   2.777
   33        1.002   1.351   0.357   2.710
   34        1.048   1.381   0.400   2.829
   35        1.002   1.354   0.364   2.720
   36        1.014   1.416   0.387   2.817
   37        1.028   1.366   0.380   2.773
   38        1.037   1.336   0.350   2.724
   39        1.008   1.401   0.382   2.791
   40        1.012   1.411   0.386   2.808
   41        1.019   1.382   0.373   2.775
   42        1.012   1.419   0.390   2.821
   43        1.016   1.427   0.394   2.837
   44        1.006   1.385   0.373   2.764
   45        1.000   1.353   0.359   2.712
   46        1.007   1.399   0.380   2.786
   47        1.002   1.358   0.362   2.722
   48        1.005   1.379   0.370   2.754
   49        1.035   1.476   0.427   2.938
   50        1.006   1.388   0.375   2.769
   51        1.010   1.409   0.384   2.803
   52        1.012   1.407   0.392   2.811
   53        1.014   1.426   0.393   2.833
   54        1.008   1.392   0.376   2.776
   55        1.010   1.407   0.385   2.803
   56        1.004   1.347   0.369   2.720
   57        1.009   1.400   0.381   2.789
   58        1.002   1.355   0.362   2.719
   59        1.006   1.373   0.367   2.746
   60        1.002   1.366   0.367   2.734
   61        1.004   1.382   0.373   2.759
   62        1.009   1.409   0.385   2.803
   63        1.007   1.399   0.381   2.786
   64        1.007   1.377   0.373   2.757
   65        1.006   1.394   0.376   2.777
   66        1.002   1.359   0.361   2.722
   67        1.008   1.398   0.380   2.785
   68        1.005   1.389   0.377   2.771
   69        1.010   1.412   0.386   2.808
   70        1.004   1.367   0.364   2.735
   71        1.005   1.378   0.371   2.754
   72        1.004   1.384   0.375   2.763
   73        1.000   1.350   0.358   2.708
   74        1.002   1.357   0.360   2.719
   75        1.002   1.366   0.365   2.733
   76        0.997   1.339   0.353   2.689
   77        1.009   1.408   0.385   2.802
   78        1.003   1.375   0.370   2.748
   79        1.006   1.382   0.373   2.761
   80        1.012   1.440   0.403   2.855
   81        1.008   1.400   0.382   2.790
   82        1.003   1.371   0.367   2.742
   83        1.009   1.413   0.388   2.811
   84        1.009   1.401   0.380   2.791
   85        1.008   1.398   0.379   2.784
   86        1.004   1.369   0.368   2.741
   87        1.008   1.400   0.381   2.789
   88        1.003   1.371   0.369   2.742
   89        1.005   1.381   0.371   2.757
   90        1.001   1.358   0.361   2.721
   91        1.006   1.380   0.371   2.756
   92        1.006   1.388   0.375   2.769
   93        0.999   1.348   0.358   2.705
   94        1.009   1.379   0.376   2.764
   95        1.012   1.407   0.396   2.814
   96        1.010   1.403   0.381   2.794
   97        1.001   1.325   0.353   2.679
   98        1.004   1.327   0.421   2.751
   99        1.017   1.446   0.402   2.865
  100        1.006   1.394   0.380   2.781
  101        1.026   1.424   0.392   2.841
  102        1.006   1.397   0.381   2.785
  103        1.008   1.402   0.383   2.793
  104        1.006   1.377   0.370   2.753
  105        1.005   1.376   0.369   2.750
  106        1.009   1.402   0.381   2.792
  107        1.008   1.392   0.378   2.779
  108        1.001   1.356   0.360   2.718
  109        1.005   1.368   0.370   2.743
  110        0.998   1.346   0.364   2.708
  111        1.001   1.359   0.362   2.722
  112        0.999   1.327   0.358   2.684
  113        1.009   1.308   0.361   2.679
  114        1.011   1.405   0.382   2.797
  115        1.003   1.367   0.367   2.737
  116        1.025   1.449   0.415   2.889
  117        1.012   1.434   0.399   2.845
  118        1.007   1.394   0.378   2.779
  119        1.002   1.351   0.358   2.711
  120        1.009   1.399   0.379   2.787
  121        1.005   1.385   0.375   2.765
  122        1.006   1.378   0.369   2.753
  123        1.004   1.374   0.369   2.747
  124        1.003   1.372   0.368   2.744
  125        1.005   1.390   0.377   2.772
  126        1.001   1.357   0.360   2.717
  127        1.007   1.391   0.376   2.774
  128        1.004   1.375   0.374   2.753
  129        1.011   1.418   0.389   2.818
  130        1.003   1.372   0.367   2.743
  131        1.012   1.432   0.397   2.841
  132        1.010   1.412   0.387   2.809
  133        1.004   1.377   0.371   2.752
  134        1.005   1.368   0.365   2.738
  135        1.007   1.397   0.380   2.785
  136        1.005   1.386   0.374   2.765
  137        1.005   1.380   0.371   2.755
  138        1.006   1.396   0.379   2.781
  139        1.006   1.386   0.374   2.766
  140        1.007   1.399   0.380   2.786
  141        1.005   1.383   0.373   2.761
  142        1.001   1.365   0.366   2.733
  143        1.008   1.396   0.378   2.781
  144        1.001   1.356   0.360   2.717
  145        1.009   1.404   0.383   2.796
  146        1.004   1.369   0.366   2.739
  147        1.004   1.372   0.367   2.743
  148        1.003   1.378   0.371   2.752
  149        1.001   1.357   0.360   2.718
  150        0.998   1.340   0.354   2.692
  151        1.240   2.442   0.000   3.682
  152        1.240   2.438   0.000   3.677
  153        1.240   2.445   0.000   3.685
  154        1.240   2.455   0.000   3.695
  155        1.240   2.452   0.000   3.692
  156        1.240   2.455   0.000   3.695
  157        1.240   2.468   0.000   3.707
  158        1.240   2.461   0.000   3.701
  159        1.240   2.448   0.000   3.688
  160        1.241   2.438   0.000   3.679
  161        1.242   2.437   0.000   3.679
  162        1.240   2.447   0.000   3.687
  163        1.240   2.460   0.000   3.700
  164        1.240   2.444   0.000   3.684
  165        1.241   2.438   0.000   3.679
  166        1.241   2.447   0.000   3.688
  167        1.239   2.449   0.000   3.688
  168        1.241   2.448   0.000   3.689
  169        1.243   2.435   0.000   3.678
  170        1.245   2.481   0.000   3.726
  171        1.241   2.439   0.000   3.680
  172        1.241   2.447   0.000   3.687
  173        1.251   2.425   0.000   3.676
  174        1.243   2.483   0.000   3.726
  175        1.240   2.459   0.000   3.698
  176        1.243   2.465   0.000   3.708
  177        1.240   2.439   0.000   3.679
  178        1.241   2.450   0.000   3.692
  179        1.240   2.456   0.000   3.697
  180        1.240   2.440   0.000   3.680
  181        1.242   2.451   0.000   3.693
  182        1.240   2.458   0.000   3.698
  183        1.241   2.444   0.000   3.685
  184        1.241   2.458   0.000   3.699
  185        1.246   2.455   0.000   3.701
  186        1.244   2.428   0.000   3.671
  187        1.242   2.431   0.000   3.673
  188        1.257   2.411   0.000   3.668
  189        1.243   2.470   0.000   3.714
  190        1.239   2.454   0.000   3.693
  191        1.247   2.437   0.000   3.683
  192        1.240   2.460   0.000   3.700
  193        1.240   2.453   0.000   3.693
  194        1.241   2.449   0.000   3.690
  195        1.240   2.450   0.000   3.690
  196        1.240   2.458   0.000   3.698
  197        1.240   2.444   0.000   3.684
  198        1.241   2.442   0.000   3.682
  199        1.240   2.463   0.000   3.703
  200        1.239   2.454   0.000   3.693
  201        1.240   2.447   0.000   3.688
  202        1.242   2.433   0.000   3.675
  203        1.241   2.439   0.000   3.679
  204        1.241   2.457   0.000   3.698
  205        1.241   2.445   0.000   3.686
  206        1.242   2.450   0.000   3.692
  207        1.240   2.454   0.000   3.694
  208        1.240   2.440   0.000   3.680
  209        1.242   2.433   0.000   3.675
  210        1.242   2.443   0.000   3.685
  211        1.240   2.450   0.000   3.689
  212        1.240   2.446   0.000   3.686
  213        1.240   2.451   0.000   3.690
  214        1.242   2.439   0.000   3.681
  215        1.241   2.451   0.000   3.692
  216        1.240   2.468   0.000   3.708
  217        1.240   2.456   0.000   3.696
  218        1.241   2.445   0.000   3.686
  219        1.241   2.443   0.000   3.683
  220        1.240   2.435   0.000   3.675
  221        1.240   2.460   0.000   3.700
  222        1.241   2.439   0.000   3.680
  223        1.240   2.447   0.000   3.687
  224        1.241   2.451   0.000   3.692
  225        1.240   2.459   0.000   3.699
  226        1.244   2.437   0.000   3.681
  227        1.240   2.441   0.000   3.681
  228        1.240   2.438   0.000   3.678
  229        1.243   2.452   0.000   3.695
  230        1.240   2.440   0.000   3.680
  231        1.240   2.448   0.000   3.688
  232        1.241   2.469   0.000   3.710
  233        1.241   2.458   0.000   3.699
  234        1.240   2.462   0.000   3.701
  235        1.241   2.450   0.000   3.691
  236        1.241   2.440   0.000   3.681
  237        1.241   2.445   0.000   3.686
  238        1.240   2.453   0.000   3.693
  239        1.241   2.441   0.000   3.682
  240        1.241   2.439   0.000   3.680
  241        1.239   2.454   0.000   3.694
  242        1.240   2.439   0.000   3.680
  243        1.241   2.433   0.000   3.674
  244        1.260   2.394   0.000   3.654
  245        1.245   2.440   0.000   3.686
  246        1.240   2.453   0.000   3.693
  247        1.247   2.415   0.000   3.663
  248        1.254   2.428   0.000   3.682
  249        1.240   2.462   0.000   3.701
  250        1.241   2.452   0.000   3.694
  251        1.255   2.388   0.000   3.643
  252        1.240   2.453   0.000   3.693
  253        1.240   2.454   0.000   3.694
  254        1.241   2.433   0.000   3.675
  255        1.240   2.449   0.000   3.689
  256        1.243   2.453   0.000   3.696
  257        1.240   2.450   0.000   3.690
  258        1.240   2.447   0.000   3.687
  259        1.255   2.440   0.000   3.695
  260        1.243   2.452   0.000   3.696
  261        1.240   2.434   0.000   3.675
  262        1.247   2.429   0.000   3.676
  263        1.256   2.418   0.000   3.674
  264        1.240   2.470   0.000   3.710
  265        1.246   2.439   0.000   3.684
  266        1.255   2.402   0.000   3.656
  267        1.240   2.472   0.000   3.712
  268        1.241   2.449   0.000   3.690
  269        1.242   2.470   0.000   3.712
  270        1.240   2.454   0.000   3.694
  271        1.240   2.451   0.000   3.691
  272        1.241   2.449   0.000   3.690
  273        1.240   2.436   0.000   3.676
  274        1.245   2.447   0.000   3.692
  275        1.240   2.451   0.000   3.691
  276        1.240   2.442   0.000   3.682
  277        1.240   2.440   0.000   3.680
  278        1.241   2.444   0.000   3.685
  279        1.240   2.449   0.000   3.689
  280        1.242   2.451   0.000   3.693
  281        1.242   2.435   0.000   3.677
  282        1.240   2.456   0.000   3.696
  283        1.241   2.442   0.000   3.683
  284        1.241   2.441   0.000   3.682
  285        1.240   2.450   0.000   3.690
  286        1.240   2.441   0.000   3.682
  287        1.240   2.450   0.000   3.691
  288        1.240   2.440   0.000   3.680
  289        1.240   2.461   0.000   3.701
  290        1.239   2.464   0.000   3.703
  291        1.240   2.444   0.000   3.684
  292        1.240   2.461   0.000   3.701
  293        1.239   2.467   0.000   3.706
  294        1.241   2.437   0.000   3.678
  295        1.241   2.445   0.000   3.686
  296        1.240   2.453   0.000   3.693
  297        1.241   2.449   0.000   3.690
  298        1.241   2.438   0.000   3.679
  299        1.241   2.448   0.000   3.689
  300        1.240   2.454   0.000   3.694
--------------------------------------------------
tot        337.385 574.610  56.319 968.314



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000  -0.000
  125       -0.000   0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1346: real time      0.1356
    FORLOC:  cpu time      0.0676: real time      0.0678
    FORNL :  cpu time      1.8170: real time      1.8297
    FORCOR:  cpu time      1.1605: real time      1.1644
    FORHAR:  cpu time      0.0708: real time      0.0711
    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  =     -1806.34094622 eV

  energy  without entropy=    -1806.34094622  energy(sigma->0) =    -1806.34094622
 
 d Force = 0.5902019E+01[-0.325E+01, 0.151E+02]  d Energy = 0.5806320E+01 0.957E-01
 d Force = 0.2518890E+02[-0.123E+02, 0.627E+02]  d Ewald  = 0.2493287E+02 0.256E+00


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


    POTLOK:  cpu time      1.1504: real time      1.1547


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.490460    0.654879
  FORCE total and by dimension   11.342843    1.933258
  Stress total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -5.806320  1 .order   -5.902019  -15.050392    3.246355
  (g-gl).g = 0.151E+02      g.g   = 0.151E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.151E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.81790  (harmonic =   0.82257) maximal distance =0.10110630
 next E    = -1806.637108   (d E  =  -6.10248)


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


    WAVPRE:  cpu time      0.0630: real time      0.0715
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135932.94 KBytes
  max/ min on nodes  :       6975.84       4323.43

    ORTHCH:  cpu time      0.7137: real time      0.7184
     LOOP+:  cpu time     53.4876: real time     53.8878


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


    POTLOK:  cpu time      0.1473: real time      0.1483
    SETDIJ:  cpu time      1.0061: real time      1.0099
     EDDAV:  cpu time      6.5159: real time      6.5597
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1398: real time      0.1405
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.8129: real time      7.8623

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.2416184E+00  (-0.3582777E+01)
 number of electron    1199.9999999 magnetization       0.0000332
 augmentation part      -31.9755401 magnetization      -0.0001449

  free energy =  -0.180658251130E+04  energy without entropy=  -0.180658251130E+04


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




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


    POTLOK:  cpu time      0.1558: real time      0.1774
    SETDIJ:  cpu time      0.9961: real time      0.9987
    EDDIAG:  cpu time      0.7281: real time      0.7327
  RMM-DIIS:  cpu time      3.5679: real time      3.5918
    ORTHCH:  cpu time      0.1582: real time      0.1590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1375: real time      0.1382
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7474: real time      5.8018

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5449625E-01  (-0.7616843E-01)
 number of electron    1199.9999999 magnetization       0.0000247
 augmentation part      -31.9711988 magnetization      -0.0001265

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1453
  1.1453

  free energy =  -0.180663700754E+04  energy without entropy=  -0.180663700754E+04


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




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


    POTLOK:  cpu time      0.1558: real time      0.1574
    SETDIJ:  cpu time      0.9950: real time      0.9979
    EDDIAG:  cpu time      0.7288: real time      0.7334
  RMM-DIIS:  cpu time      3.6171: real time      3.6522
    ORTHCH:  cpu time      0.1572: real time      0.1582
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1330: real time      0.1335
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7911: real time      5.8369

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) : 0.7157876E-03  (-0.9487816E-02)
 number of electron    1199.9999999 magnetization       0.0000153
 augmentation part      -31.9701846 magnetization      -0.0000468

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4035
  1.3043  1.5026

  free energy =  -0.180663629176E+04  energy without entropy=  -0.180663629176E+04


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




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


    POTLOK:  cpu time      0.1463: real time      0.1472
    SETDIJ:  cpu time      0.9973: real time      0.9998
    EDDIAG:  cpu time      0.7282: real time      0.7328
  RMM-DIIS:  cpu time      3.4439: real time      3.4712
    ORTHCH:  cpu time      0.1588: real time      0.1597
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1384: real time      0.1390
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6168: real time      5.6537

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.2579896E-02  (-0.1908419E-02)
 number of electron    1199.9999999 magnetization       0.0000097
 augmentation part      -31.9743258 magnetization      -0.0000110

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4821
  2.2913  1.0324  1.1226

  free energy =  -0.180663371186E+04  energy without entropy=  -0.180663371186E+04


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




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


    POTLOK:  cpu time      0.1466: real time      0.1476
    SETDIJ:  cpu time      1.0103: real time      1.0133
    EDDIAG:  cpu time      0.7277: real time      0.7324
  RMM-DIIS:  cpu time      3.8302: real time      3.8612
    ORTHCH:  cpu time      0.1567: real time      0.1576
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1335: real time      0.1341
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.0105: real time      6.0515

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.3045354E-03  (-0.5941679E-03)
 number of electron    1199.9999999 magnetization       0.0000068
 augmentation part      -31.9749562 magnetization      -0.0000068

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4579
  2.4017  1.2818  1.2818  0.8662

  free energy =  -0.180663401639E+04  energy without entropy=  -0.180663401639E+04


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




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


    POTLOK:  cpu time      0.1666: real time      0.1675
    SETDIJ:  cpu time      0.9996: real time      1.0021
    EDDIAG:  cpu time      0.7274: real time      0.7320
  RMM-DIIS:  cpu time      2.7106: real time      2.7302
    ORTHCH:  cpu time      0.1726: real time      0.1735
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.7779: real time      4.8066

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) :-0.3021929E-04  (-0.6895368E-04)
 number of electron    1199.9999999 magnetization       0.0000068
 augmentation part      -31.9749562 magnetization      -0.0000068

  free energy =  -0.180663404661E+04  energy without entropy=  -0.180663404661E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.001   1.353   0.360   2.713
    2        1.007   1.401   0.383   2.791
    3        1.006   1.389   0.375   2.770
    4        1.008   1.401   0.381   2.789
    5        1.015   1.441   0.400   2.856
    6        1.005   1.383   0.372   2.760
    7        1.008   1.397   0.379   2.783
    8        1.008   1.402   0.381   2.791
    9        1.004   1.365   0.364   2.733
   10        1.002   1.347   0.359   2.708
   11        1.006   1.387   0.374   2.767
   12        1.000   1.348   0.358   2.706
   13        1.004   1.362   0.362   2.727
   14        0.997   1.335   0.352   2.684
   15        1.003   1.380   0.373   2.756
   16        1.011   1.388   0.382   2.781
   17        1.002   1.365   0.365   2.732
   18        1.005   1.376   0.370   2.751
   19        1.026   1.417   0.403   2.845
   20        1.009   1.392   0.387   2.787
   21        1.007   1.395   0.380   2.781
   22        1.022   1.410   0.390   2.822
   23        1.037   1.372   0.369   2.778
   24        1.010   1.410   0.386   2.806
   25        1.011   1.409   0.386   2.806
   26        1.001   1.337   0.365   2.704
   27        1.007   1.395   0.378   2.781
   28        1.004   1.377   0.371   2.752
   29        1.002   1.369   0.367   2.738
   30        1.001   1.358   0.362   2.721
   31        1.018   1.408   0.393   2.818
   32        1.009   1.396   0.378   2.783
   33        1.001   1.342   0.353   2.696
   34        1.049   1.396   0.408   2.852
   35        1.002   1.357   0.366   2.724
   36        1.014   1.419   0.388   2.821
   37        1.030   1.368   0.381   2.779
   38        1.041   1.344   0.354   2.739
   39        1.009   1.410   0.386   2.805
   40        1.011   1.409   0.385   2.804
   41        1.019   1.388   0.376   2.783
   42        1.012   1.420   0.390   2.822
   43        1.015   1.423   0.392   2.830
   44        1.006   1.386   0.374   2.765
   45        1.000   1.353   0.359   2.713
   46        1.007   1.397   0.380   2.784
   47        1.003   1.370   0.368   2.741
   48        1.004   1.378   0.370   2.752
   49        1.028   1.456   0.415   2.899
   50        1.006   1.387   0.374   2.767
   51        1.010   1.412   0.386   2.808
   52        1.011   1.406   0.392   2.810
   53        1.012   1.417   0.389   2.819
   54        1.007   1.385   0.372   2.764
   55        1.009   1.398   0.381   2.788
   56        1.003   1.333   0.362   2.698
   57        1.009   1.406   0.384   2.799
   58        1.002   1.354   0.362   2.718
   59        1.006   1.377   0.369   2.753
   60        1.001   1.361   0.365   2.727
   61        1.004   1.383   0.374   2.761
   62        1.010   1.412   0.386   2.807
   63        1.006   1.394   0.378   2.778
   64        1.007   1.374   0.371   2.752
   65        1.006   1.393   0.376   2.774
   66        1.001   1.355   0.359   2.715
   67        1.009   1.401   0.381   2.790
   68        1.006   1.392   0.379   2.776
   69        1.011   1.413   0.387   2.811
   70        1.004   1.368   0.364   2.736
   71        1.004   1.376   0.370   2.751
   72        1.005   1.389   0.377   2.771
   73        1.000   1.345   0.356   2.701
   74        1.003   1.365   0.364   2.732
   75        1.002   1.363   0.364   2.728
   76        0.997   1.336   0.352   2.684
   77        1.006   1.391   0.377   2.774
   78        1.003   1.372   0.368   2.743
   79        1.006   1.384   0.374   2.765
   80        1.011   1.433   0.400   2.844
   81        1.008   1.398   0.381   2.787
   82        1.003   1.369   0.366   2.738
   83        1.008   1.407   0.385   2.800
   84        1.009   1.405   0.382   2.796
   85        1.009   1.405   0.382   2.796
   86        1.005   1.375   0.370   2.750
   87        1.009   1.402   0.381   2.792
   88        1.004   1.377   0.371   2.751
   89        1.006   1.382   0.372   2.760
   90        1.001   1.354   0.359   2.714
   91        1.005   1.378   0.370   2.753
   92        1.007   1.392   0.377   2.776
   93        0.999   1.345   0.357   2.700
   94        1.010   1.382   0.378   2.770
   95        1.011   1.408   0.395   2.814
   96        1.011   1.404   0.381   2.796
   97        1.001   1.321   0.350   2.672
   98        1.004   1.333   0.425   2.762
   99        1.016   1.441   0.400   2.856
  100        1.005   1.388   0.377   2.770
  101        1.024   1.415   0.387   2.825
  102        1.006   1.399   0.382   2.787
  103        1.010   1.409   0.387   2.806
  104        1.007   1.385   0.374   2.766
  105        1.005   1.377   0.370   2.751
  106        1.009   1.405   0.382   2.796
  107        1.007   1.390   0.377   2.775
  108        1.001   1.357   0.360   2.718
  109        1.009   1.386   0.379   2.773
  110        1.001   1.357   0.370   2.728
  111        1.000   1.354   0.360   2.714
  112        0.997   1.322   0.356   2.675
  113        1.003   1.279   0.347   2.628
  114        1.013   1.409   0.383   2.805
  115        1.002   1.358   0.363   2.723
  116        1.026   1.457   0.420   2.903
  117        1.013   1.440   0.401   2.854
  118        1.005   1.385   0.374   2.764
  119        1.002   1.346   0.355   2.702
  120        1.009   1.397   0.379   2.785
  121        1.007   1.395   0.380   2.782
  122        1.005   1.373   0.366   2.744
  123        1.003   1.368   0.366   2.738
  124        1.003   1.371   0.367   2.741
  125        1.005   1.389   0.376   2.770
  126        1.000   1.355   0.359   2.714
  127        1.007   1.388   0.375   2.770
  128        1.002   1.366   0.370   2.738
  129        1.011   1.419   0.390   2.820
  130        1.003   1.368   0.365   2.736
  131        1.012   1.437   0.399   2.848
  132        1.011   1.417   0.389   2.818
  133        1.004   1.374   0.369   2.747
  134        1.005   1.373   0.368   2.745
  135        1.008   1.401   0.382   2.792
  136        1.005   1.386   0.374   2.765
  137        1.004   1.371   0.366   2.741
  138        1.006   1.395   0.379   2.780
  139        1.006   1.385   0.373   2.763
  140        1.008   1.400   0.381   2.789
  141        1.005   1.384   0.373   2.762
  142        1.003   1.375   0.371   2.749
  143        1.009   1.405   0.382   2.795
  144        1.000   1.347   0.355   2.703
  145        1.008   1.398   0.380   2.786
  146        1.003   1.365   0.364   2.733
  147        1.004   1.372   0.368   2.745
  148        1.003   1.375   0.370   2.747
  149        1.002   1.365   0.365   2.732
  150        0.997   1.330   0.350   2.676
  151        1.240   2.441   0.000   3.682
  152        1.240   2.438   0.000   3.678
  153        1.240   2.449   0.000   3.689
  154        1.240   2.453   0.000   3.693
  155        1.240   2.455   0.000   3.695
  156        1.240   2.455   0.000   3.696
  157        1.240   2.463   0.000   3.703
  158        1.240   2.458   0.000   3.698
  159        1.240   2.450   0.000   3.690
  160        1.241   2.437   0.000   3.678
  161        1.242   2.432   0.000   3.674
  162        1.240   2.443   0.000   3.683
  163        1.240   2.461   0.000   3.700
  164        1.240   2.447   0.000   3.687
  165        1.241   2.434   0.000   3.676
  166        1.241   2.445   0.000   3.686
  167        1.239   2.452   0.000   3.691
  168        1.241   2.448   0.000   3.689
  169        1.243   2.430   0.000   3.673
  170        1.245   2.479   0.000   3.724
  171        1.241   2.436   0.000   3.678
  172        1.241   2.447   0.000   3.688
  173        1.251   2.431   0.000   3.682
  174        1.243   2.477   0.000   3.720
  175        1.240   2.459   0.000   3.698
  176        1.243   2.460   0.000   3.704
  177        1.240   2.442   0.000   3.682
  178        1.242   2.452   0.000   3.693
  179        1.240   2.454   0.000   3.695
  180        1.240   2.439   0.000   3.680
  181        1.242   2.448   0.000   3.690
  182        1.240   2.458   0.000   3.698
  183        1.241   2.443   0.000   3.684
  184        1.241   2.455   0.000   3.696
  185        1.247   2.443   0.000   3.690
  186        1.244   2.427   0.000   3.671
  187        1.243   2.431   0.000   3.674
  188        1.256   2.415   0.000   3.671
  189        1.244   2.472   0.000   3.715
  190        1.239   2.456   0.000   3.695
  191        1.247   2.433   0.000   3.680
  192        1.240   2.461   0.000   3.701
  193        1.240   2.452   0.000   3.692
  194        1.241   2.445   0.000   3.686
  195        1.240   2.449   0.000   3.689
  196        1.240   2.457   0.000   3.697
  197        1.240   2.444   0.000   3.684
  198        1.241   2.438   0.000   3.678
  199        1.240   2.462   0.000   3.703
  200        1.239   2.456   0.000   3.696
  201        1.240   2.450   0.000   3.690
  202        1.242   2.428   0.000   3.670
  203        1.241   2.443   0.000   3.684
  204        1.242   2.454   0.000   3.696
  205        1.241   2.444   0.000   3.685
  206        1.242   2.461   0.000   3.703
  207        1.240   2.459   0.000   3.699
  208        1.240   2.437   0.000   3.677
  209        1.242   2.429   0.000   3.672
  210        1.242   2.442   0.000   3.684
  211        1.240   2.450   0.000   3.690
  212        1.240   2.446   0.000   3.686
  213        1.240   2.451   0.000   3.691
  214        1.242   2.439   0.000   3.680
  215        1.241   2.448   0.000   3.689
  216        1.240   2.459   0.000   3.698
  217        1.240   2.457   0.000   3.697
  218        1.241   2.444   0.000   3.685
  219        1.241   2.443   0.000   3.684
  220        1.241   2.440   0.000   3.681
  221        1.240   2.454   0.000   3.695
  222        1.241   2.438   0.000   3.679
  223        1.240   2.448   0.000   3.688
  224        1.241   2.445   0.000   3.685
  225        1.240   2.458   0.000   3.698
  226        1.244   2.431   0.000   3.675
  227        1.240   2.441   0.000   3.681
  228        1.240   2.441   0.000   3.681
  229        1.243   2.452   0.000   3.695
  230        1.240   2.447   0.000   3.687
  231        1.240   2.449   0.000   3.689
  232        1.241   2.465   0.000   3.705
  233        1.241   2.458   0.000   3.699
  234        1.240   2.457   0.000   3.696
  235        1.241   2.451   0.000   3.693
  236        1.241   2.442   0.000   3.683
  237        1.241   2.445   0.000   3.686
  238        1.240   2.452   0.000   3.692
  239        1.241   2.445   0.000   3.686
  240        1.241   2.443   0.000   3.684
  241        1.239   2.453   0.000   3.692
  242        1.240   2.437   0.000   3.678
  243        1.241   2.430   0.000   3.671
  244        1.259   2.402   0.000   3.661
  245        1.246   2.442   0.000   3.688
  246        1.240   2.454   0.000   3.694
  247        1.247   2.417   0.000   3.664
  248        1.254   2.427   0.000   3.681
  249        1.239   2.470   0.000   3.710
  250        1.241   2.454   0.000   3.696
  251        1.255   2.387   0.000   3.642
  252        1.239   2.455   0.000   3.695
  253        1.240   2.456   0.000   3.696
  254        1.241   2.436   0.000   3.677
  255        1.240   2.445   0.000   3.685
  256        1.244   2.457   0.000   3.701
  257        1.240   2.449   0.000   3.689
  258        1.240   2.442   0.000   3.682
  259        1.255   2.434   0.000   3.688
  260        1.243   2.449   0.000   3.693
  261        1.240   2.435   0.000   3.676
  262        1.247   2.428   0.000   3.675
  263        1.255   2.417   0.000   3.673
  264        1.240   2.467   0.000   3.708
  265        1.246   2.439   0.000   3.685
  266        1.254   2.405   0.000   3.659
  267        1.240   2.468   0.000   3.708
  268        1.241   2.451   0.000   3.692
  269        1.242   2.466   0.000   3.708
  270        1.240   2.454   0.000   3.694
  271        1.241   2.449   0.000   3.690
  272        1.241   2.448   0.000   3.689
  273        1.240   2.441   0.000   3.682
  274        1.245   2.449   0.000   3.695
  275        1.240   2.453   0.000   3.693
  276        1.240   2.442   0.000   3.683
  277        1.240   2.444   0.000   3.683
  278        1.241   2.446   0.000   3.688
  279        1.240   2.453   0.000   3.693
  280        1.242   2.446   0.000   3.688
  281        1.242   2.443   0.000   3.685
  282        1.240   2.460   0.000   3.701
  283        1.241   2.441   0.000   3.682
  284        1.241   2.438   0.000   3.679
  285        1.240   2.450   0.000   3.690
  286        1.240   2.443   0.000   3.683
  287        1.240   2.449   0.000   3.689
  288        1.240   2.440   0.000   3.680
  289        1.240   2.462   0.000   3.702
  290        1.239   2.466   0.000   3.706
  291        1.240   2.447   0.000   3.686
  292        1.240   2.460   0.000   3.699
  293        1.239   2.469   0.000   3.708
  294        1.241   2.436   0.000   3.677
  295        1.241   2.444   0.000   3.685
  296        1.240   2.450   0.000   3.690
  297        1.241   2.448   0.000   3.689
  298        1.241   2.437   0.000   3.678
  299        1.241   2.444   0.000   3.684
  300        1.240   2.449   0.000   3.689
--------------------------------------------------
tot        337.369 574.470  56.273 968.111



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6       -0.000   0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000  -0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000  -0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000  -0.000   0.000
  148       -0.000   0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1370: real time      0.1377
    FORLOC:  cpu time      0.0681: real time      0.0683
    FORNL :  cpu time      1.8685: real time      1.8799
    FORCOR:  cpu time      1.1617: real time      1.1650
    FORHAR:  cpu time      0.0709: real time      0.0712
    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  =     -1806.63404661 eV

  energy  without entropy=    -1806.63404661  energy(sigma->0) =    -1806.63404661
 
 d Force = 0.2930128E+00[-0.514E-02, 0.591E+00]  d Energy = 0.2931004E+00-0.876E-04
 d Force = 0.1015883E+01[-0.207E+00, 0.224E+01]  d Ewald  = 0.1017283E+01-0.140E-02


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


    POTLOK:  cpu time      1.1519: real time      1.1558


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.490290    0.505547
  FORCE total and by dimension    8.756333    1.168202
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0627: real time      0.0687
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135931.15 KBytes
  max/ min on nodes  :       6981.88       4321.24

    ORTHCH:  cpu time      0.7227: real time      0.7272
     LOOP+:  cpu time     41.0465: real time     41.3593


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


    POTLOK:  cpu time      0.1469: real time      0.1481
    SETDIJ:  cpu time      0.9975: real time      1.0002
     EDDAV:  cpu time      6.0493: real time      6.1022
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1433: real time      0.1440
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.3409: real time      7.3985

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1768280E+01  (-0.3690643E+02)
 number of electron    1200.0000016 magnetization       0.0000029
 augmentation part      -31.9021060 magnetization       0.0000422

  free energy =  -0.180840229661E+04  energy without entropy=  -0.180840229661E+04


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




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


    POTLOK:  cpu time      0.1780: real time      0.1790
    SETDIJ:  cpu time      0.9977: real time      1.0002
    EDDIAG:  cpu time      0.7329: real time      0.7378
  RMM-DIIS:  cpu time      3.4664: real time      3.4978
    ORTHCH:  cpu time      0.1645: real time      0.1655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1370: real time      0.1376
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6803: real time      5.7218

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4362195E+00  (-0.6211092E+00)
 number of electron    1200.0000016 magnetization       0.0000022
 augmentation part      -31.8871195 magnetization       0.0000914

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0382
  1.0382

  free energy =  -0.180883851610E+04  energy without entropy=  -0.180883851610E+04


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




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


    POTLOK:  cpu time      0.1590: real time      0.1611
    SETDIJ:  cpu time      0.9999: real time      1.0032
    EDDIAG:  cpu time      0.7485: real time      0.7547
  RMM-DIIS:  cpu time      3.5552: real time      3.5801
    ORTHCH:  cpu time      0.1579: real time      0.1589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1917: real time      0.1926
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8164: real time      5.8547

 eigenvalue-minimisations  :  3479
 total energy-change (2. order) :-0.1441195E-01  (-0.7863750E-01)
 number of electron    1200.0000016 magnetization       0.0000015
 augmentation part      -31.8937051 magnetization       0.0000393

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2400
  1.2400  1.2400

  free energy =  -0.180885292805E+04  energy without entropy=  -0.180885292804E+04


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




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


    POTLOK:  cpu time      0.1610: real time      0.1646
    SETDIJ:  cpu time      0.9999: real time      1.0024
    EDDIAG:  cpu time      0.7323: real time      0.7369
  RMM-DIIS:  cpu time      3.4533: real time      3.4779
    ORTHCH:  cpu time      0.1627: real time      0.1636
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1377: real time      0.1383
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6510: real time      5.6878

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2212140E-01  (-0.1389850E-01)
 number of electron    1200.0000016 magnetization       0.0000009
 augmentation part      -31.9225538 magnetization      -0.0000226

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4630
  2.1182  0.9119  1.3590

  free energy =  -0.180883080665E+04  energy without entropy=  -0.180883080663E+04


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




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


    POTLOK:  cpu time      0.1552: real time      0.1562
    SETDIJ:  cpu time      0.9943: real time      0.9969
    EDDIAG:  cpu time      0.7512: real time      0.7561
  RMM-DIIS:  cpu time      3.5787: real time      3.6096
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1408: real time      0.1415
    MIXING:  cpu time      0.0170: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time      5.7964: real time      5.8375

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) :-0.1131537E-03  (-0.4623645E-02)
 number of electron    1200.0000016 magnetization       0.0000006
 augmentation part      -31.9342370 magnetization       0.0000447

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4605
  2.1160  0.8703  1.5151  1.3405

  free energy =  -0.180883091981E+04  energy without entropy=  -0.180883091976E+04


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




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


    POTLOK:  cpu time      0.1855: real time      0.1872
    SETDIJ:  cpu time      1.0026: real time      1.0053
    EDDIAG:  cpu time      0.7324: real time      0.7374
  RMM-DIIS:  cpu time      3.7149: real time      3.7789
    ORTHCH:  cpu time      0.1576: real time      0.1585
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1388: real time      0.1395
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.9360: real time      6.0110

 eigenvalue-minimisations  :  3665
 total energy-change (2. order) :-0.6882899E-03  (-0.9980660E-03)
 number of electron    1200.0000016 magnetization       0.0000004
 augmentation part      -31.9251221 magnetization       0.0000582

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  2.5635  1.6445  1.3299  0.9314  0.7955

  free energy =  -0.180883160810E+04  energy without entropy=  -0.180883160805E+04


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




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


    POTLOK:  cpu time      0.1577: real time      0.1594
    SETDIJ:  cpu time      0.9896: real time      0.9933
    EDDIAG:  cpu time      0.7325: real time      0.7369
  RMM-DIIS:  cpu time      3.2294: real time      3.2522
    ORTHCH:  cpu time      0.1498: real time      0.1918
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.2598: real time      5.3346

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1251087E-03  (-0.1450909E-03)
 number of electron    1200.0000016 magnetization       0.0000004
 augmentation part      -31.9251221 magnetization       0.0000582

  free energy =  -0.180883173321E+04  energy without entropy=  -0.180883173315E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.001   1.354   0.360   2.715
    2        1.004   1.376   0.370   2.751
    3        1.005   1.382   0.372   2.758
    4        1.010   1.414   0.387   2.811
    5        1.009   1.400   0.380   2.788
    6        1.008   1.400   0.380   2.787
    7        1.009   1.406   0.383   2.798
    8        1.006   1.388   0.374   2.768
    9        1.009   1.408   0.384   2.801
   10        1.006   1.386   0.376   2.767
   11        1.006   1.385   0.373   2.764
   12        1.001   1.358   0.361   2.721
   13        1.005   1.374   0.367   2.746
   14        1.000   1.356   0.360   2.716
   15        1.003   1.373   0.369   2.744
   16        1.008   1.382   0.379   2.769
   17        1.004   1.378   0.369   2.751
   18        1.004   1.378   0.370   2.752
   19        1.029   1.422   0.405   2.856
   20        1.006   1.380   0.381   2.767
   21        1.006   1.384   0.374   2.763
   22        1.016   1.384   0.377   2.778
   23        1.034   1.396   0.381   2.811
   24        1.005   1.380   0.372   2.756
   25        1.012   1.418   0.390   2.820
   26        1.001   1.315   0.354   2.671
   27        1.007   1.394   0.378   2.779
   28        1.006   1.391   0.377   2.774
   29        1.002   1.365   0.365   2.732
   30        1.003   1.373   0.369   2.745
   31        1.016   1.399   0.388   2.803
   32        1.008   1.398   0.380   2.786
   33        1.005   1.381   0.371   2.757
   34        1.042   1.369   0.392   2.803
   35        0.999   1.347   0.361   2.707
   36        1.011   1.409   0.383   2.804
   37        1.028   1.363   0.378   2.769
   38        1.038   1.368   0.365   2.771
   39        1.004   1.382   0.373   2.760
   40        1.012   1.409   0.384   2.806
   41        1.016   1.372   0.368   2.756
   42        1.010   1.413   0.387   2.810
   43        1.014   1.421   0.390   2.824
   44        1.008   1.397   0.379   2.784
   45        1.003   1.376   0.370   2.750
   46        1.006   1.387   0.374   2.766
   47        1.002   1.364   0.365   2.730
   48        1.004   1.381   0.372   2.758
   49        1.013   1.402   0.387   2.802
   50        1.005   1.387   0.374   2.767
   51        1.007   1.391   0.376   2.774
   52        1.009   1.395   0.387   2.791
   53        1.010   1.405   0.383   2.798
   54        1.009   1.403   0.382   2.794
   55        1.009   1.398   0.381   2.788
   56        1.002   1.343   0.366   2.710
   57        1.008   1.399   0.381   2.788
   58        1.003   1.365   0.365   2.733
   59        1.008   1.396   0.378   2.782
   60        1.002   1.364   0.365   2.730
   61        1.004   1.378   0.370   2.751
   62        1.009   1.405   0.383   2.796
   63        1.005   1.384   0.373   2.762
   64        1.010   1.403   0.383   2.796
   65        1.008   1.408   0.383   2.799
   66        1.003   1.365   0.363   2.730
   67        1.008   1.394   0.377   2.779
   68        1.004   1.381   0.373   2.759
   69        1.007   1.394   0.378   2.779
   70        1.008   1.393   0.376   2.776
   71        1.004   1.378   0.371   2.752
   72        1.002   1.367   0.366   2.736
   73        1.003   1.368   0.365   2.736
   74        1.004   1.375   0.369   2.747
   75        1.003   1.375   0.369   2.747
   76        1.000   1.359   0.362   2.721
   77        1.007   1.396   0.379   2.782
   78        1.002   1.369   0.366   2.737
   79        1.007   1.393   0.378   2.779
   80        1.008   1.414   0.389   2.811
   81        1.006   1.387   0.375   2.768
   82        1.006   1.393   0.378   2.777
   83        1.006   1.391   0.378   2.775
   84        1.010   1.411   0.385   2.807
   85        1.007   1.397   0.379   2.783
   86        1.005   1.381   0.373   2.759
   87        1.006   1.384   0.373   2.762
   88        1.002   1.370   0.367   2.740
   89        1.004   1.376   0.369   2.749
   90        1.003   1.372   0.367   2.742
   91        1.007   1.391   0.376   2.774
   92        1.005   1.381   0.372   2.757
   93        1.001   1.363   0.364   2.728
   94        1.012   1.395   0.384   2.791
   95        1.013   1.417   0.399   2.829
   96        1.007   1.388   0.374   2.768
   97        1.000   1.329   0.354   2.683
   98        1.009   1.338   0.425   2.772
   99        1.012   1.426   0.393   2.831
  100        1.005   1.386   0.376   2.767
  101        1.019   1.412   0.386   2.818
  102        1.007   1.404   0.384   2.795
  103        1.006   1.387   0.375   2.768
  104        1.007   1.392   0.378   2.777
  105        1.004   1.376   0.369   2.750
  106        1.007   1.394   0.377   2.778
  107        1.006   1.391   0.378   2.775
  108        1.005   1.382   0.372   2.760
  109        1.016   1.404   0.388   2.807
  110        1.006   1.390   0.385   2.781
  111        1.002   1.366   0.365   2.733
  112        1.003   1.354   0.371   2.729
  113        0.999   1.297   0.351   2.648
  114        1.012   1.407   0.382   2.801
  115        1.004   1.379   0.372   2.755
  116        1.024   1.391   0.385   2.800
  117        1.008   1.413   0.388   2.810
  118        1.006   1.390   0.376   2.772
  119        1.009   1.397   0.379   2.785
  120        1.009   1.404   0.382   2.796
  121        1.004   1.375   0.370   2.749
  122        1.007   1.396   0.379   2.782
  123        1.006   1.388   0.375   2.769
  124        1.004   1.380   0.372   2.755
  125        1.003   1.381   0.373   2.757
  126        1.004   1.378   0.370   2.752
  127        1.008   1.397   0.379   2.783
  128        1.002   1.368   0.369   2.739
  129        1.007   1.392   0.376   2.776
  130        1.005   1.384   0.373   2.763
  131        1.006   1.387   0.375   2.769
  132        1.006   1.386   0.374   2.766
  133        1.005   1.378   0.370   2.753
  134        1.006   1.381   0.371   2.758
  135        1.005   1.381   0.372   2.758
  136        1.004   1.378   0.370   2.752
  137        1.008   1.404   0.382   2.795
  138        1.004   1.383   0.373   2.761
  139        1.005   1.388   0.375   2.769
  140        1.004   1.383   0.373   2.761
  141        1.005   1.387   0.375   2.767
  142        1.002   1.371   0.369   2.742
  143        1.007   1.394   0.377   2.778
  144        1.005   1.379   0.370   2.754
  145        1.007   1.393   0.377   2.778
  146        1.008   1.400   0.381   2.789
  147        1.006   1.384   0.373   2.763
  148        1.002   1.368   0.366   2.736
  149        1.003   1.372   0.368   2.742
  150        1.003   1.380   0.373   2.756
  151        1.240   2.444   0.000   3.684
  152        1.240   2.450   0.000   3.689
  153        1.240   2.449   0.000   3.688
  154        1.239   2.455   0.000   3.695
  155        1.240   2.457   0.000   3.696
  156        1.240   2.449   0.000   3.689
  157        1.239   2.462   0.000   3.701
  158        1.240   2.457   0.000   3.696
  159        1.240   2.447   0.000   3.686
  160        1.240   2.442   0.000   3.682
  161        1.241   2.449   0.000   3.689
  162        1.240   2.451   0.000   3.691
  163        1.239   2.456   0.000   3.695
  164        1.239   2.445   0.000   3.684
  165        1.240   2.448   0.000   3.688
  166        1.241   2.449   0.000   3.689
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.439   0.000   3.682
  170        1.246   2.459   0.000   3.704
  171        1.240   2.450   0.000   3.691
  172        1.241   2.446   0.000   3.687
  173        1.252   2.428   0.000   3.680
  174        1.242   2.472   0.000   3.714
  175        1.240   2.453   0.000   3.693
  176        1.244   2.456   0.000   3.700
  177        1.241   2.439   0.000   3.679
  178        1.241   2.447   0.000   3.687
  179        1.240   2.454   0.000   3.693
  180        1.240   2.445   0.000   3.685
  181        1.241   2.444   0.000   3.685
  182        1.239   2.448   0.000   3.687
  183        1.240   2.446   0.000   3.686
  184        1.241   2.447   0.000   3.688
  185        1.248   2.431   0.000   3.679
  186        1.242   2.433   0.000   3.675
  187        1.242   2.436   0.000   3.678
  188        1.257   2.407   0.000   3.664
  189        1.243   2.460   0.000   3.702
  190        1.239   2.461   0.000   3.700
  191        1.247   2.432   0.000   3.679
  192        1.240   2.455   0.000   3.695
  193        1.240   2.453   0.000   3.692
  194        1.240   2.453   0.000   3.693
  195        1.240   2.446   0.000   3.686
  196        1.240   2.455   0.000   3.695
  197        1.239   2.450   0.000   3.690
  198        1.240   2.441   0.000   3.681
  199        1.240   2.450   0.000   3.690
  200        1.239   2.459   0.000   3.698
  201        1.240   2.447   0.000   3.686
  202        1.241   2.441   0.000   3.682
  203        1.241   2.455   0.000   3.696
  204        1.241   2.458   0.000   3.700
  205        1.240   2.446   0.000   3.686
  206        1.243   2.461   0.000   3.705
  207        1.240   2.446   0.000   3.686
  208        1.240   2.446   0.000   3.686
  209        1.241   2.443   0.000   3.683
  210        1.240   2.449   0.000   3.690
  211        1.240   2.450   0.000   3.689
  212        1.239   2.452   0.000   3.691
  213        1.240   2.450   0.000   3.689
  214        1.241   2.447   0.000   3.688
  215        1.240   2.458   0.000   3.698
  216        1.239   2.468   0.000   3.708
  217        1.240   2.452   0.000   3.692
  218        1.240   2.446   0.000   3.686
  219        1.241   2.443   0.000   3.684
  220        1.240   2.440   0.000   3.680
  221        1.239   2.454   0.000   3.693
  222        1.240   2.445   0.000   3.685
  223        1.240   2.451   0.000   3.691
  224        1.240   2.450   0.000   3.690
  225        1.240   2.455   0.000   3.695
  226        1.243   2.443   0.000   3.686
  227        1.240   2.451   0.000   3.690
  228        1.240   2.442   0.000   3.682
  229        1.243   2.451   0.000   3.694
  230        1.240   2.448   0.000   3.688
  231        1.240   2.447   0.000   3.687
  232        1.241   2.458   0.000   3.698
  233        1.241   2.464   0.000   3.705
  234        1.239   2.462   0.000   3.701
  235        1.240   2.450   0.000   3.690
  236        1.241   2.440   0.000   3.681
  237        1.240   2.448   0.000   3.688
  238        1.240   2.449   0.000   3.689
  239        1.240   2.444   0.000   3.684
  240        1.240   2.442   0.000   3.682
  241        1.239   2.458   0.000   3.697
  242        1.240   2.444   0.000   3.684
  243        1.240   2.444   0.000   3.684
  244        1.257   2.416   0.000   3.673
  245        1.246   2.445   0.000   3.691
  246        1.240   2.450   0.000   3.690
  247        1.248   2.412   0.000   3.659
  248        1.252   2.436   0.000   3.688
  249        1.240   2.457   0.000   3.696
  250        1.241   2.453   0.000   3.694
  251        1.255   2.395   0.000   3.651
  252        1.239   2.449   0.000   3.688
  253        1.240   2.457   0.000   3.697
  254        1.241   2.433   0.000   3.674
  255        1.240   2.450   0.000   3.690
  256        1.243   2.446   0.000   3.689
  257        1.240   2.446   0.000   3.686
  258        1.240   2.448   0.000   3.687
  259        1.257   2.415   0.000   3.672
  260        1.243   2.448   0.000   3.692
  261        1.240   2.439   0.000   3.679
  262        1.248   2.434   0.000   3.681
  263        1.253   2.432   0.000   3.686
  264        1.240   2.463   0.000   3.703
  265        1.245   2.448   0.000   3.694
  266        1.254   2.401   0.000   3.655
  267        1.240   2.463   0.000   3.702
  268        1.241   2.454   0.000   3.695
  269        1.242   2.454   0.000   3.696
  270        1.239   2.456   0.000   3.696
  271        1.240   2.446   0.000   3.687
  272        1.240   2.443   0.000   3.683
  273        1.240   2.442   0.000   3.682
  274        1.243   2.454   0.000   3.698
  275        1.240   2.449   0.000   3.688
  276        1.240   2.444   0.000   3.684
  277        1.239   2.451   0.000   3.691
  278        1.241   2.454   0.000   3.694
  279        1.240   2.451   0.000   3.691
  280        1.242   2.456   0.000   3.698
  281        1.241   2.445   0.000   3.686
  282        1.240   2.449   0.000   3.689
  283        1.240   2.448   0.000   3.688
  284        1.241   2.439   0.000   3.680
  285        1.240   2.453   0.000   3.693
  286        1.240   2.444   0.000   3.684
  287        1.240   2.447   0.000   3.687
  288        1.240   2.447   0.000   3.686
  289        1.240   2.457   0.000   3.697
  290        1.239   2.458   0.000   3.697
  291        1.239   2.448   0.000   3.688
  292        1.240   2.454   0.000   3.694
  293        1.239   2.459   0.000   3.698
  294        1.240   2.443   0.000   3.684
  295        1.240   2.448   0.000   3.687
  296        1.240   2.449   0.000   3.689
  297        1.240   2.449   0.000   3.689
  298        1.241   2.442   0.000   3.682
  299        1.240   2.446   0.000   3.686
  300        1.240   2.456   0.000   3.696
--------------------------------------------------
tot        337.288 574.817  56.323 968.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000  -0.000
  162       -0.000   0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1377: real time      0.1383
    FORLOC:  cpu time      0.0678: real time      0.0680
    FORNL :  cpu time      1.8026: real time      1.8130
    FORCOR:  cpu time      1.1585: real time      1.1658
    FORHAR:  cpu time      0.0700: real time      0.0702
    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  =     -1808.83173321 eV

  energy  without entropy=    -1808.83173315  energy(sigma->0) =    -1808.83173318
 
 d Force = 0.2199687E+01[ 0.829E+00, 0.357E+01]  d Energy = 0.2197687E+01 0.200E-02
 d Force = 0.1230701E+01[-0.406E+01, 0.652E+01]  d Ewald  = 0.1215236E+01 0.155E-01


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


    POTLOK:  cpu time      1.1465: real time      1.1499


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.927856    0.337370
  FORCE total and by dimension    5.843425    0.766990
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -2.197687  1 .order   -2.199687   -3.570847   -0.828526
  (g-gl).g = 0.367E+01      g.g   = 0.370E+01  gl.gl    = 0.151E+02
 g(Force)  = 0.370E+01   g(Stress)= 0.000E+00 ortho     = 0.282E-01
 gamma     =   0.24389
 trial     =   0.96358
 opt step  =   1.25470  (harmonic =   1.25470) maximal distance =0.07679033
 next E    = -1808.958893   (d E  =  -2.32485)


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


    WAVPRE:  cpu time      0.0633: real time      0.0902
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135920.66 KBytes
  max/ min on nodes  :       6983.75       4318.40

    ORTHCH:  cpu time      0.7261: real time      0.7304
     LOOP+:  cpu time     46.6972: real time     47.1223


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


    POTLOK:  cpu time      0.1449: real time      0.1463
    SETDIJ:  cpu time      0.9983: real time      1.0008
     EDDAV:  cpu time      6.3861: real time      6.4293
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1405: real time      0.1413
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      7.6744: real time      7.7223

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.9085195E-01  (-0.3378203E+01)
 number of electron    1200.0000014 magnetization       0.0000002
 augmentation part      -31.9151961 magnetization      -0.0000167

  free energy =  -0.180892246005E+04  energy without entropy=  -0.180892245987E+04


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




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


    POTLOK:  cpu time      0.1485: real time      0.1705
    SETDIJ:  cpu time      0.9976: real time      1.0002
    EDDIAG:  cpu time      1.3561: real time      1.3638
  RMM-DIIS:  cpu time      3.6052: real time      3.6295
    ORTHCH:  cpu time      0.1596: real time      0.1604
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1350: real time      0.1357
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.4061: real time      6.4643

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3884148E-01  (-0.5560989E-01)
 number of electron    1200.0000014 magnetization       0.0000001
 augmentation part      -31.9179295 magnetization       0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0468
  1.0468

  free energy =  -0.180896130153E+04  energy without entropy=  -0.180896130114E+04


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




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


    POTLOK:  cpu time      0.1474: real time      0.1483
    SETDIJ:  cpu time      1.0083: real time      1.0110
    EDDIAG:  cpu time      0.7619: real time      0.7670
  RMM-DIIS:  cpu time      3.6077: real time      3.6320
    ORTHCH:  cpu time      0.1609: real time      0.1618
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1378: real time      0.1384
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.8283: real time      5.8628

 eigenvalue-minimisations  :  3489
 total energy-change (2. order) :-0.1384677E-02  (-0.7194375E-02)
 number of electron    1200.0000014 magnetization       0.0000001
 augmentation part      -31.9201301 magnetization       0.0000167

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2868
  1.2868  1.2868

  free energy =  -0.180896268621E+04  energy without entropy=  -0.180896268565E+04


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




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


    POTLOK:  cpu time      0.1477: real time      0.1487
    SETDIJ:  cpu time      0.9984: real time      1.0010
    EDDIAG:  cpu time      0.7303: real time      0.7348
  RMM-DIIS:  cpu time      3.4475: real time      3.4756
    ORTHCH:  cpu time      0.1577: real time      0.1587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1341: real time      0.1346
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.6200: real time      5.6578

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1957738E-02  (-0.1344643E-02)
 number of electron    1200.0000014 magnetization       0.0000001
 augmentation part      -31.9224669 magnetization       0.0000137

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4488
  2.1810  0.9033  1.2620

  free energy =  -0.180896072847E+04  energy without entropy=  -0.180896072778E+04


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




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


    POTLOK:  cpu time      0.1680: real time      0.1690
    SETDIJ:  cpu time      0.9897: real time      0.9925
    EDDIAG:  cpu time      0.7873: real time      0.8192
  RMM-DIIS:  cpu time      3.6578: real time      3.6888
    ORTHCH:  cpu time      0.1591: real time      0.1600
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.1411: real time      0.1418
    MIXING:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      5.9116: real time      5.9799

 eigenvalue-minimisations  :  3594
 total energy-change (2. order) :-0.1625985E-03  (-0.4007853E-03)
 number of electron    1200.0000014 magnetization       0.0000000
 augmentation part      -31.9231730 magnetization       0.0000063

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4138
  2.2405  1.2862  1.2862  0.8424

  free energy =  -0.180896089107E+04  energy without entropy=  -0.180896089024E+04


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




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


    POTLOK:  cpu time      0.1812: real time      0.1837
    SETDIJ:  cpu time      0.9932: real time      0.9958
    EDDIAG:  cpu time      0.7414: real time      0.7460
  RMM-DIIS:  cpu time      2.7055: real time      2.7249
    ORTHCH:  cpu time      0.1673: real time      0.1683
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7895: real time      4.8196

 eigenvalue-minimisations  :  2509
 total energy-change (2. order) :-0.4181399E-04  (-0.6449555E-04)
 number of electron    1200.0000014 magnetization       0.0000000
 augmentation part      -31.9231730 magnetization       0.0000063

  free energy =  -0.180896093288E+04  energy without entropy=  -0.180896093202E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.001   1.355   0.360   2.716
    2        1.004   1.369   0.366   2.739
    3        1.005   1.379   0.371   2.755
    4        1.010   1.418   0.389   2.817
    5        1.007   1.388   0.374   2.769
    6        1.009   1.405   0.382   2.796
    7        1.010   1.408   0.384   2.802
    8        1.005   1.384   0.372   2.761
    9        1.011   1.421   0.391   2.823
   10        1.007   1.398   0.381   2.786
   11        1.006   1.384   0.373   2.763
   12        1.002   1.361   0.362   2.725
   13        1.006   1.378   0.369   2.752
   14        1.001   1.362   0.363   2.726
   15        1.002   1.370   0.367   2.740
   16        1.007   1.380   0.378   2.765
   17        1.005   1.381   0.371   2.757
   18        1.004   1.378   0.371   2.753
   19        1.031   1.424   0.406   2.861
   20        1.005   1.376   0.380   2.761
   21        1.005   1.381   0.372   2.758
   22        1.015   1.377   0.374   2.767
   23        1.033   1.404   0.385   2.822
   24        1.004   1.371   0.367   2.742
   25        1.012   1.420   0.392   2.824
   26        1.002   1.309   0.351   2.662
   27        1.007   1.393   0.377   2.778
   28        1.007   1.395   0.379   2.780
   29        1.002   1.363   0.364   2.730
   30        1.004   1.378   0.371   2.753
   31        1.016   1.396   0.386   2.799
   32        1.008   1.399   0.380   2.787
   33        1.007   1.393   0.377   2.776
   34        1.041   1.363   0.388   2.791
   35        0.999   1.345   0.360   2.703
   36        1.011   1.406   0.382   2.799
   37        1.027   1.362   0.377   2.766
   38        1.038   1.376   0.368   2.782
   39        1.003   1.374   0.370   2.747
   40        1.013   1.409   0.384   2.806
   41        1.015   1.367   0.366   2.749
   42        1.010   1.411   0.386   2.806
   43        1.014   1.420   0.389   2.822
   44        1.009   1.401   0.381   2.790
   45        1.005   1.383   0.373   2.761
   46        1.005   1.383   0.372   2.761
   47        1.002   1.362   0.363   2.727
   48        1.005   1.382   0.373   2.759
   49        1.010   1.390   0.380   2.780
   50        1.005   1.387   0.374   2.767
   51        1.006   1.385   0.373   2.763
   52        1.009   1.391   0.385   2.785
   53        1.009   1.401   0.381   2.792
   54        1.010   1.408   0.384   2.803
   55        1.009   1.398   0.382   2.788
   56        1.002   1.346   0.367   2.715
   57        1.008   1.397   0.380   2.785
   58        1.003   1.368   0.366   2.737
   59        1.009   1.402   0.381   2.791
   60        1.002   1.365   0.365   2.731
   61        1.004   1.376   0.368   2.748
   62        1.008   1.403   0.381   2.793
   63        1.005   1.381   0.372   2.757
   64        1.011   1.412   0.386   2.810
   65        1.009   1.412   0.385   2.807
   66        1.003   1.368   0.364   2.735
   67        1.007   1.392   0.376   2.775
   68        1.004   1.378   0.372   2.754
   69        1.006   1.389   0.375   2.770
   70        1.009   1.400   0.380   2.789
   71        1.004   1.378   0.371   2.753
   72        1.001   1.361   0.363   2.725
   73        1.005   1.374   0.368   2.747
   74        1.004   1.378   0.371   2.752
   75        1.004   1.379   0.371   2.753
   76        1.001   1.366   0.366   2.733
   77        1.007   1.398   0.380   2.785
   78        1.002   1.367   0.365   2.735
   79        1.008   1.396   0.380   2.783
   80        1.007   1.408   0.386   2.801
   81        1.005   1.384   0.373   2.763
   82        1.007   1.400   0.382   2.789
   83        1.006   1.387   0.376   2.769
   84        1.011   1.413   0.386   2.810
   85        1.006   1.395   0.378   2.779
   86        1.005   1.382   0.374   2.761
   87        1.005   1.378   0.370   2.754
   88        1.002   1.368   0.366   2.737
   89        1.004   1.374   0.368   2.746
   90        1.004   1.377   0.369   2.750
   91        1.007   1.395   0.378   2.780
   92        1.004   1.377   0.370   2.752
   93        1.002   1.368   0.366   2.737
   94        1.013   1.399   0.386   2.799
   95        1.014   1.420   0.400   2.834
   96        1.006   1.382   0.371   2.759
   97        1.000   1.331   0.356   2.687
   98        1.011   1.340   0.425   2.775
   99        1.011   1.422   0.392   2.824
  100        1.005   1.385   0.376   2.766
  101        1.018   1.412   0.387   2.817
  102        1.007   1.406   0.385   2.798
  103        1.005   1.380   0.372   2.756
  104        1.008   1.395   0.379   2.781
  105        1.004   1.376   0.369   2.749
  106        1.006   1.390   0.375   2.772
  107        1.006   1.391   0.378   2.775
  108        1.006   1.390   0.376   2.773
  109        1.018   1.410   0.391   2.819
  110        1.009   1.400   0.390   2.799
  111        1.003   1.370   0.366   2.739
  112        1.006   1.364   0.376   2.746
  113        0.999   1.304   0.353   2.656
  114        1.011   1.407   0.382   2.800
  115        1.005   1.385   0.375   2.765
  116        1.025   1.374   0.377   2.776
  117        1.007   1.405   0.384   2.797
  118        1.006   1.391   0.377   2.774
  119        1.011   1.413   0.387   2.811
  120        1.009   1.406   0.384   2.799
  121        1.003   1.369   0.367   2.739
  122        1.008   1.403   0.382   2.793
  123        1.007   1.394   0.378   2.779
  124        1.004   1.382   0.373   2.760
  125        1.003   1.379   0.372   2.753
  126        1.005   1.386   0.374   2.764
  127        1.008   1.400   0.380   2.788
  128        1.003   1.368   0.369   2.739
  129        1.006   1.384   0.372   2.763
  130        1.006   1.389   0.376   2.771
  131        1.005   1.373   0.368   2.746
  132        1.004   1.376   0.370   2.750
  133        1.005   1.379   0.371   2.755
  134        1.006   1.383   0.373   2.762
  135        1.004   1.375   0.369   2.748
  136        1.004   1.375   0.369   2.748
  137        1.010   1.414   0.387   2.811
  138        1.004   1.380   0.372   2.755
  139        1.005   1.390   0.376   2.771
  140        1.003   1.378   0.371   2.752
  141        1.006   1.388   0.375   2.769
  142        1.002   1.370   0.368   2.740
  143        1.006   1.391   0.376   2.773
  144        1.006   1.389   0.375   2.770
  145        1.007   1.392   0.376   2.776
  146        1.010   1.411   0.386   2.807
  147        1.006   1.388   0.375   2.769
  148        1.002   1.366   0.364   2.733
  149        1.003   1.374   0.369   2.745
  150        1.006   1.395   0.380   2.781
  151        1.240   2.445   0.000   3.685
  152        1.240   2.453   0.000   3.692
  153        1.240   2.448   0.000   3.688
  154        1.239   2.456   0.000   3.695
  155        1.239   2.457   0.000   3.696
  156        1.240   2.447   0.000   3.687
  157        1.239   2.461   0.000   3.700
  158        1.240   2.456   0.000   3.696
  159        1.240   2.445   0.000   3.685
  160        1.240   2.443   0.000   3.683
  161        1.240   2.454   0.000   3.694
  162        1.240   2.453   0.000   3.693
  163        1.240   2.454   0.000   3.694
  164        1.239   2.444   0.000   3.683
  165        1.240   2.451   0.000   3.691
  166        1.241   2.450   0.000   3.690
  167        1.239   2.458   0.000   3.697
  168        1.240   2.450   0.000   3.690
  169        1.242   2.442   0.000   3.684
  170        1.246   2.453   0.000   3.699
  171        1.240   2.454   0.000   3.694
  172        1.241   2.446   0.000   3.686
  173        1.253   2.427   0.000   3.680
  174        1.242   2.470   0.000   3.712
  175        1.240   2.452   0.000   3.691
  176        1.244   2.455   0.000   3.698
  177        1.241   2.438   0.000   3.679
  178        1.241   2.445   0.000   3.685
  179        1.240   2.453   0.000   3.693
  180        1.240   2.447   0.000   3.687
  181        1.241   2.443   0.000   3.684
  182        1.239   2.445   0.000   3.684
  183        1.240   2.447   0.000   3.687
  184        1.241   2.444   0.000   3.685
  185        1.249   2.427   0.000   3.676
  186        1.242   2.434   0.000   3.676
  187        1.242   2.437   0.000   3.679
  188        1.257   2.405   0.000   3.662
  189        1.242   2.456   0.000   3.698
  190        1.239   2.463   0.000   3.702
  191        1.247   2.432   0.000   3.679
  192        1.240   2.454   0.000   3.694
  193        1.240   2.453   0.000   3.692
  194        1.240   2.455   0.000   3.695
  195        1.240   2.445   0.000   3.685
  196        1.240   2.455   0.000   3.695
  197        1.239   2.452   0.000   3.692
  198        1.240   2.442   0.000   3.682
  199        1.240   2.446   0.000   3.686
  200        1.239   2.459   0.000   3.698
  201        1.240   2.445   0.000   3.685
  202        1.241   2.444   0.000   3.685
  203        1.241   2.458   0.000   3.699
  204        1.241   2.460   0.000   3.701
  205        1.240   2.446   0.000   3.686
  206        1.244   2.462   0.000   3.706
  207        1.240   2.442   0.000   3.683
  208        1.240   2.449   0.000   3.688
  209        1.240   2.446   0.000   3.687
  210        1.240   2.451   0.000   3.691
  211        1.240   2.449   0.000   3.689
  212        1.239   2.453   0.000   3.692
  213        1.239   2.449   0.000   3.689
  214        1.241   2.450   0.000   3.690
  215        1.240   2.461   0.000   3.701
  216        1.239   2.471   0.000   3.711
  217        1.240   2.451   0.000   3.691
  218        1.240   2.446   0.000   3.686
  219        1.240   2.443   0.000   3.683
  220        1.240   2.439   0.000   3.679
  221        1.239   2.453   0.000   3.693
  222        1.240   2.447   0.000   3.687
  223        1.240   2.452   0.000   3.691
  224        1.240   2.451   0.000   3.691
  225        1.239   2.454   0.000   3.694
  226        1.243   2.446   0.000   3.689
  227        1.240   2.453   0.000   3.693
  228        1.240   2.443   0.000   3.683
  229        1.243   2.451   0.000   3.693
  230        1.240   2.448   0.000   3.688
  231        1.240   2.447   0.000   3.687
  232        1.241   2.455   0.000   3.696
  233        1.240   2.466   0.000   3.706
  234        1.239   2.463   0.000   3.702
  235        1.240   2.449   0.000   3.689
  236        1.241   2.439   0.000   3.680
  237        1.240   2.449   0.000   3.688
  238        1.240   2.448   0.000   3.688
  239        1.240   2.443   0.000   3.683
  240        1.240   2.442   0.000   3.682
  241        1.239   2.459   0.000   3.698
  242        1.240   2.446   0.000   3.686
  243        1.240   2.448   0.000   3.688
  244        1.256   2.421   0.000   3.677
  245        1.246   2.446   0.000   3.691
  246        1.240   2.448   0.000   3.689
  247        1.248   2.410   0.000   3.658
  248        1.251   2.438   0.000   3.690
  249        1.240   2.453   0.000   3.692
  250        1.241   2.453   0.000   3.694
  251        1.255   2.399   0.000   3.654
  252        1.239   2.447   0.000   3.686
  253        1.240   2.457   0.000   3.697
  254        1.241   2.432   0.000   3.673
  255        1.240   2.451   0.000   3.691
  256        1.243   2.443   0.000   3.686
  257        1.240   2.446   0.000   3.685
  258        1.239   2.449   0.000   3.689
  259        1.257   2.410   0.000   3.668
  260        1.244   2.448   0.000   3.692
  261        1.240   2.440   0.000   3.680
  262        1.248   2.435   0.000   3.683
  263        1.253   2.437   0.000   3.690
  264        1.240   2.462   0.000   3.702
  265        1.245   2.451   0.000   3.696
  266        1.254   2.400   0.000   3.654
  267        1.240   2.461   0.000   3.700
  268        1.241   2.454   0.000   3.696
  269        1.242   2.451   0.000   3.693
  270        1.239   2.457   0.000   3.696
  271        1.240   2.445   0.000   3.685
  272        1.240   2.442   0.000   3.682
  273        1.240   2.442   0.000   3.682
  274        1.243   2.455   0.000   3.698
  275        1.240   2.448   0.000   3.687
  276        1.240   2.445   0.000   3.685
  277        1.239   2.454   0.000   3.693
  278        1.240   2.456   0.000   3.696
  279        1.240   2.450   0.000   3.690
  280        1.242   2.459   0.000   3.701
  281        1.241   2.445   0.000   3.686
  282        1.240   2.445   0.000   3.686
  283        1.240   2.450   0.000   3.690
  284        1.241   2.439   0.000   3.680
  285        1.240   2.454   0.000   3.694
  286        1.240   2.444   0.000   3.685
  287        1.240   2.446   0.000   3.686
  288        1.240   2.448   0.000   3.688
  289        1.240   2.455   0.000   3.695
  290        1.240   2.455   0.000   3.694
  291        1.239   2.449   0.000   3.688
  292        1.239   2.453   0.000   3.692
  293        1.239   2.456   0.000   3.695
  294        1.240   2.446   0.000   3.686
  295        1.240   2.448   0.000   3.688
  296        1.240   2.449   0.000   3.689
  297        1.240   2.449   0.000   3.690
  298        1.241   2.443   0.000   3.683
  299        1.240   2.446   0.000   3.687
  300        1.240   2.459   0.000   3.698
--------------------------------------------------
tot        337.291 574.931  56.353 968.575



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000   0.000
  133        0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -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      0.1328
    FORLOC:  cpu time      0.0674: real time      0.0676
    FORNL :  cpu time      1.8575: real time      1.8688
    FORCOR:  cpu time      1.1602: real time      1.1638
    FORHAR:  cpu time      0.0701: real time      0.0703
    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  =     -1808.96093288 eV

  energy  without entropy=    -1808.96093202  energy(sigma->0) =    -1808.96093245
 
 d Force = 0.1276691E+00[ 0.502E-02, 0.250E+00]  d Energy = 0.1291997E+00-0.153E-02
 d Force =-0.1704241E+01[-0.218E+01,-0.123E+01]  d Ewald  =-0.1704608E+01 0.367E-03


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


    POTLOK:  cpu time      1.1516: real time      1.1554


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.350348    0.405180
  FORCE total and by dimension    7.017931    1.093896
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0622: real time      0.0693
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135898.16 KBytes
  max/ min on nodes  :       6986.82       4304.47

    ORTHCH:  cpu time      0.7117: real time      0.7166
     LOOP+:  cpu time     41.5022: real time     41.8282


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


    POTLOK:  cpu time      0.1455: real time      0.1466
    SETDIJ:  cpu time      0.9961: real time      0.9987
     EDDAV:  cpu time      5.9840: real time      6.0297
       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      7.2685: real time      7.3188

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.8542456E+00  (-0.4124084E+02)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8766386 magnetization       0.0001869

  free energy =  -0.180981513663E+04  energy without entropy=  -0.180981513638E+04


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




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


    POTLOK:  cpu time      0.1577: real time      0.1593
    SETDIJ:  cpu time      0.9933: real time      0.9958
    EDDIAG:  cpu time      0.7310: real time      0.7356
  RMM-DIIS:  cpu time      3.4657: real time      3.4890
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1354: real time      0.1359
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6440: real time      5.6773

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4952093E+00  (-0.6645313E+00)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8502044 magnetization       0.0002543

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0019
  1.0019

  free energy =  -0.181031034588E+04  energy without entropy=  -0.181031034578E+04


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




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


    POTLOK:  cpu time      0.1580: real time      0.1594
    SETDIJ:  cpu time      0.9893: real time      0.9918
    EDDIAG:  cpu time      0.7354: real time      0.7399
  RMM-DIIS:  cpu time      3.6076: real time      3.6411
    ORTHCH:  cpu time      0.1574: real time      0.1583
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1360: real time      0.1366
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7881: real time      5.8315

 eigenvalue-minimisations  :  3519
 total energy-change (2. order) :-0.3363014E-01  (-0.8920913E-01)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8511946 magnetization       0.0002423

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1975
  1.1975  1.1975

  free energy =  -0.181034397602E+04  energy without entropy=  -0.181034397599E+04


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




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


    POTLOK:  cpu time      0.1463: real time      0.1471
    SETDIJ:  cpu time      1.0037: real time      1.0063
    EDDIAG:  cpu time      0.7425: real time      0.7472
  RMM-DIIS:  cpu time      3.4421: real time      3.4703
    ORTHCH:  cpu time      0.1572: real time      0.1582
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1364: real time      0.1371
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.6330: real time      5.6710

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.2416014E-01  (-0.1353707E-01)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8836248 magnetization       0.0001441

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4402
  2.0428  0.9066  1.3713

  free energy =  -0.181031981588E+04  energy without entropy=  -0.181031981587E+04


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




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


    POTLOK:  cpu time      0.1477: real time      0.1487
    SETDIJ:  cpu time      1.0138: real time      1.0165
    EDDIAG:  cpu time      0.7931: real time      0.7980
  RMM-DIIS:  cpu time      3.5294: real time      3.5600
    ORTHCH:  cpu time      0.1597: real time      0.1606
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1372: real time      0.1378
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7865: real time      5.8272

 eigenvalue-minimisations  :  3451
 total energy-change (2. order) : 0.9898138E-03  (-0.4712304E-02)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8979084 magnetization       0.0001252

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4515
  1.9980  0.8784  1.4647  1.4647

  free energy =  -0.181031882606E+04  energy without entropy=  -0.181031882606E+04


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




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


    POTLOK:  cpu time      0.1651: real time      0.1677
    SETDIJ:  cpu time      1.0065: real time      1.0090
    EDDIAG:  cpu time      0.7830: real time      0.7877
  RMM-DIIS:  cpu time      3.8408: real time      3.8669
    ORTHCH:  cpu time      0.1596: real time      0.1605
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1772: real time      0.1778
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.1360: real time      6.1737

 eigenvalue-minimisations  :  3709
 total energy-change (2. order) :-0.7982840E-03  (-0.1118806E-02)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8862540 magnetization       0.0001366

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4451
  2.5075  1.4999  1.4999  0.9224  0.7958

  free energy =  -0.181031962435E+04  energy without entropy=  -0.181031962435E+04


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




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


    POTLOK:  cpu time      0.1472: real time      0.1482
    SETDIJ:  cpu time      0.9976: real time      1.0001
    EDDIAG:  cpu time      0.7310: real time      0.7357
  RMM-DIIS:  cpu time      3.2105: real time      3.2395
    ORTHCH:  cpu time      0.1578: real time      0.1587
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.2450: real time      5.2831

 eigenvalue-minimisations  :  3133
 total energy-change (2. order) :-0.1232076E-03  (-0.1425852E-03)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8862540 magnetization       0.0001366

  free energy =  -0.181031974756E+04  energy without entropy=  -0.181031974755E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.004   1.377   0.370   2.751
    2        1.004   1.374   0.368   2.745
    3        1.004   1.375   0.369   2.747
    4        1.009   1.404   0.382   2.794
    5        1.005   1.377   0.370   2.751
    6        1.009   1.410   0.385   2.804
    7        1.008   1.403   0.382   2.793
    8        1.004   1.381   0.371   2.756
    9        1.011   1.424   0.392   2.827
   10        1.008   1.406   0.384   2.798
   11        1.005   1.378   0.370   2.752
   12        1.003   1.372   0.367   2.742
   13        1.008   1.394   0.376   2.778
   14        1.004   1.383   0.372   2.759
   15        1.003   1.372   0.367   2.742
   16        1.011   1.401   0.389   2.801
   17        1.006   1.393   0.377   2.777
   18        1.006   1.384   0.373   2.762
   19        1.028   1.407   0.397   2.832
   20        1.004   1.383   0.384   2.771
   21        1.005   1.377   0.370   2.752
   22        1.015   1.382   0.377   2.774
   23        1.026   1.415   0.390   2.832
   24        1.001   1.360   0.362   2.724
   25        1.010   1.407   0.385   2.803
   26        1.003   1.296   0.344   2.643
   27        1.006   1.388   0.375   2.768
   28        1.008   1.401   0.382   2.792
   29        1.002   1.359   0.362   2.723
   30        1.005   1.384   0.373   2.762
   31        1.012   1.382   0.378   2.772
   32        1.008   1.400   0.380   2.788
   33        1.009   1.408   0.384   2.800
   34        1.045   1.362   0.387   2.794
   35        0.999   1.353   0.364   2.715
   36        1.009   1.395   0.377   2.780
   37        1.027   1.368   0.380   2.775
   38        1.038   1.402   0.381   2.821
   39        1.001   1.362   0.363   2.727
   40        1.013   1.412   0.386   2.811
   41        1.015   1.368   0.366   2.750
   42        1.007   1.401   0.381   2.789
   43        1.011   1.408   0.384   2.803
   44        1.007   1.389   0.375   2.771
   45        1.007   1.399   0.381   2.787
   46        1.004   1.373   0.368   2.745
   47        1.002   1.365   0.364   2.731
   48        1.005   1.385   0.374   2.764
   49        1.013   1.392   0.384   2.789
   50        1.005   1.389   0.375   2.769
   51        1.004   1.372   0.367   2.742
   52        1.012   1.417   0.398   2.827
   53        1.009   1.404   0.382   2.795
   54        1.008   1.399   0.379   2.786
   55        1.010   1.405   0.385   2.800
   56        1.000   1.330   0.360   2.689
   57        1.006   1.389   0.375   2.771
   58        1.005   1.387   0.375   2.767
   59        1.009   1.404   0.382   2.795
   60        1.004   1.378   0.371   2.753
   61        1.005   1.381   0.371   2.757
   62        1.005   1.384   0.372   2.761
   63        1.003   1.373   0.368   2.744
   64        1.012   1.420   0.389   2.821
   65        1.008   1.407   0.383   2.799
   66        1.005   1.381   0.371   2.757
   67        1.007   1.393   0.377   2.777
   68        1.004   1.379   0.371   2.754
   69        1.004   1.378   0.370   2.751
   70        1.011   1.415   0.386   2.812
   71        1.003   1.379   0.371   2.753
   72        1.002   1.361   0.362   2.725
   73        1.006   1.392   0.376   2.774
   74        1.005   1.383   0.373   2.762
   75        1.007   1.397   0.380   2.784
   76        1.004   1.381   0.373   2.758
   77        1.006   1.395   0.378   2.780
   78        1.004   1.377   0.370   2.750
   79        1.008   1.403   0.383   2.794
   80        1.005   1.389   0.377   2.771
   81        1.005   1.381   0.371   2.757
   82        1.008   1.402   0.382   2.792
   83        1.004   1.378   0.372   2.753
   84        1.010   1.408   0.383   2.801
   85        1.005   1.387   0.374   2.766
   86        1.008   1.400   0.382   2.789
   87        1.004   1.372   0.367   2.743
   88        1.002   1.367   0.365   2.734
   89        1.004   1.377   0.370   2.751
   90        1.006   1.394   0.378   2.778
   91        1.006   1.389   0.375   2.770
   92        1.005   1.381   0.372   2.758
   93        1.006   1.393   0.377   2.776
   94        1.014   1.412   0.393   2.819
   95        1.011   1.399   0.390   2.800
   96        1.004   1.377   0.369   2.750
   97        1.001   1.340   0.360   2.701
   98        1.008   1.324   0.417   2.748
   99        1.005   1.388   0.377   2.769
  100        1.005   1.384   0.374   2.763
  101        1.019   1.409   0.388   2.815
  102        1.006   1.398   0.380   2.785
  103        1.004   1.375   0.369   2.747
  104        1.009   1.402   0.382   2.792
  105        1.005   1.377   0.370   2.752
  106        1.004   1.374   0.369   2.746
  107        1.006   1.386   0.375   2.767
  108        1.008   1.400   0.380   2.788
  109        1.011   1.380   0.376   2.767
  110        1.007   1.402   0.390   2.799
  111        1.004   1.375   0.368   2.747
  112        1.004   1.370   0.378   2.751
  113        1.005   1.344   0.371   2.720
  114        1.010   1.403   0.380   2.794
  115        1.006   1.394   0.380   2.780
  116        1.019   1.353   0.363   2.735
  117        1.003   1.374   0.369   2.746
  118        1.006   1.393   0.378   2.778
  119        1.013   1.427   0.393   2.834
  120        1.008   1.398   0.379   2.785
  121        1.003   1.372   0.368   2.743
  122        1.007   1.401   0.382   2.790
  123        1.007   1.396   0.378   2.781
  124        1.004   1.382   0.373   2.758
  125        1.003   1.380   0.372   2.755
  126        1.007   1.399   0.379   2.785
  127        1.007   1.395   0.378   2.780
  128        1.005   1.382   0.374   2.761
  129        1.005   1.378   0.370   2.753
  130        1.008   1.401   0.381   2.790
  131        1.007   1.383   0.374   2.763
  132        1.002   1.361   0.363   2.726
  133        1.005   1.387   0.375   2.767
  134        1.009   1.406   0.383   2.799
  135        1.002   1.368   0.366   2.736
  136        1.003   1.375   0.369   2.747
  137        1.012   1.424   0.392   2.827
  138        1.003   1.375   0.369   2.747
  139        1.005   1.385   0.373   2.763
  140        1.004   1.378   0.371   2.753
  141        1.007   1.394   0.377   2.778
  142        1.004   1.380   0.372   2.756
  143        1.005   1.388   0.375   2.768
  144        1.007   1.396   0.378   2.782
  145        1.005   1.380   0.370   2.755
  146        1.011   1.419   0.389   2.819
  147        1.007   1.400   0.381   2.789
  148        1.002   1.366   0.364   2.732
  149        1.005   1.385   0.374   2.763
  150        1.008   1.412   0.387   2.808
  151        1.239   2.450   0.000   3.689
  152        1.239   2.458   0.000   3.697
  153        1.240   2.447   0.000   3.686
  154        1.239   2.459   0.000   3.698
  155        1.240   2.451   0.000   3.691
  156        1.240   2.445   0.000   3.684
  157        1.239   2.458   0.000   3.697
  158        1.240   2.451   0.000   3.690
  159        1.240   2.450   0.000   3.690
  160        1.240   2.447   0.000   3.687
  161        1.239   2.465   0.000   3.704
  162        1.240   2.451   0.000   3.691
  163        1.240   2.448   0.000   3.687
  164        1.239   2.453   0.000   3.692
  165        1.239   2.456   0.000   3.695
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.448   0.000   3.688
  169        1.242   2.444   0.000   3.685
  170        1.245   2.465   0.000   3.710
  171        1.240   2.450   0.000   3.691
  172        1.240   2.447   0.000   3.687
  173        1.253   2.415   0.000   3.667
  174        1.241   2.465   0.000   3.706
  175        1.240   2.448   0.000   3.687
  176        1.243   2.461   0.000   3.705
  177        1.241   2.438   0.000   3.679
  178        1.240   2.448   0.000   3.688
  179        1.239   2.451   0.000   3.691
  180        1.240   2.449   0.000   3.688
  181        1.241   2.446   0.000   3.687
  182        1.239   2.448   0.000   3.687
  183        1.240   2.453   0.000   3.693
  184        1.240   2.451   0.000   3.691
  185        1.249   2.429   0.000   3.678
  186        1.241   2.434   0.000   3.675
  187        1.242   2.441   0.000   3.683
  188        1.259   2.391   0.000   3.650
  189        1.242   2.461   0.000   3.703
  190        1.239   2.462   0.000   3.701
  191        1.247   2.434   0.000   3.681
  192        1.240   2.450   0.000   3.690
  193        1.240   2.450   0.000   3.690
  194        1.240   2.458   0.000   3.698
  195        1.240   2.449   0.000   3.688
  196        1.239   2.449   0.000   3.688
  197        1.239   2.453   0.000   3.692
  198        1.240   2.449   0.000   3.688
  199        1.240   2.447   0.000   3.688
  200        1.239   2.456   0.000   3.695
  201        1.240   2.448   0.000   3.688
  202        1.241   2.452   0.000   3.692
  203        1.241   2.452   0.000   3.693
  204        1.241   2.448   0.000   3.689
  205        1.239   2.451   0.000   3.690
  206        1.245   2.443   0.000   3.688
  207        1.240   2.441   0.000   3.681
  208        1.239   2.450   0.000   3.690
  209        1.240   2.453   0.000   3.693
  210        1.240   2.453   0.000   3.692
  211        1.239   2.445   0.000   3.685
  212        1.239   2.455   0.000   3.694
  213        1.240   2.448   0.000   3.687
  214        1.240   2.456   0.000   3.695
  215        1.239   2.460   0.000   3.699
  216        1.239   2.461   0.000   3.700
  217        1.240   2.448   0.000   3.688
  218        1.240   2.448   0.000   3.688
  219        1.240   2.446   0.000   3.686
  220        1.240   2.444   0.000   3.684
  221        1.239   2.450   0.000   3.689
  222        1.239   2.452   0.000   3.691
  223        1.239   2.451   0.000   3.690
  224        1.239   2.454   0.000   3.693
  225        1.239   2.452   0.000   3.692
  226        1.242   2.446   0.000   3.688
  227        1.240   2.455   0.000   3.694
  228        1.240   2.448   0.000   3.688
  229        1.242   2.459   0.000   3.701
  230        1.240   2.446   0.000   3.685
  231        1.240   2.445   0.000   3.685
  232        1.241   2.457   0.000   3.698
  233        1.240   2.459   0.000   3.699
  234        1.239   2.462   0.000   3.702
  235        1.239   2.455   0.000   3.695
  236        1.241   2.439   0.000   3.680
  237        1.240   2.453   0.000   3.692
  238        1.239   2.449   0.000   3.688
  239        1.240   2.447   0.000   3.687
  240        1.240   2.448   0.000   3.688
  241        1.239   2.457   0.000   3.696
  242        1.240   2.447   0.000   3.687
  243        1.240   2.457   0.000   3.697
  244        1.253   2.434   0.000   3.687
  245        1.244   2.450   0.000   3.694
  246        1.240   2.444   0.000   3.684
  247        1.248   2.414   0.000   3.662
  248        1.250   2.429   0.000   3.679
  249        1.240   2.451   0.000   3.690
  250        1.241   2.453   0.000   3.693
  251        1.255   2.400   0.000   3.655
  252        1.239   2.449   0.000   3.688
  253        1.240   2.458   0.000   3.697
  254        1.241   2.437   0.000   3.679
  255        1.240   2.451   0.000   3.690
  256        1.243   2.445   0.000   3.688
  257        1.240   2.448   0.000   3.688
  258        1.239   2.455   0.000   3.694
  259        1.258   2.405   0.000   3.663
  260        1.243   2.451   0.000   3.694
  261        1.240   2.446   0.000   3.686
  262        1.246   2.437   0.000   3.683
  263        1.251   2.437   0.000   3.688
  264        1.240   2.455   0.000   3.695
  265        1.244   2.454   0.000   3.698
  266        1.254   2.406   0.000   3.660
  267        1.239   2.448   0.000   3.687
  268        1.241   2.459   0.000   3.700
  269        1.241   2.451   0.000   3.693
  270        1.239   2.457   0.000   3.696
  271        1.240   2.444   0.000   3.684
  272        1.240   2.451   0.000   3.691
  273        1.240   2.451   0.000   3.691
  274        1.243   2.451   0.000   3.694
  275        1.240   2.451   0.000   3.691
  276        1.240   2.450   0.000   3.689
  277        1.239   2.451   0.000   3.690
  278        1.240   2.456   0.000   3.696
  279        1.240   2.450   0.000   3.690
  280        1.241   2.454   0.000   3.696
  281        1.240   2.447   0.000   3.688
  282        1.240   2.443   0.000   3.683
  283        1.240   2.455   0.000   3.695
  284        1.240   2.441   0.000   3.682
  285        1.240   2.450   0.000   3.690
  286        1.240   2.450   0.000   3.689
  287        1.240   2.446   0.000   3.686
  288        1.240   2.450   0.000   3.689
  289        1.240   2.456   0.000   3.696
  290        1.240   2.451   0.000   3.691
  291        1.239   2.455   0.000   3.694
  292        1.239   2.453   0.000   3.692
  293        1.239   2.453   0.000   3.693
  294        1.239   2.455   0.000   3.695
  295        1.239   2.454   0.000   3.694
  296        1.240   2.447   0.000   3.686
  297        1.240   2.447   0.000   3.687
  298        1.240   2.452   0.000   3.692
  299        1.240   2.448   0.000   3.688
  300        1.239   2.453   0.000   3.692
--------------------------------------------------
tot        337.248 575.225  56.413 968.886



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000  -0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.0677: real time      0.0679
    FORNL :  cpu time      1.7932: real time      1.8045
    FORCOR:  cpu time      1.1610: real time      1.1644
    FORHAR:  cpu time      0.0704: real time      0.0706
    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  =     -1810.31974756 eV

  energy  without entropy=    -1810.31974755  energy(sigma->0) =    -1810.31974755
 
 d Force = 0.1349798E+01[ 0.261E+00, 0.244E+01]  d Energy = 0.1358815E+01-0.902E-02
 d Force =-0.5937051E+01[-0.858E+01,-0.329E+01]  d Ewald  =-0.5934548E+01-0.250E-02


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


    POTLOK:  cpu time      1.1921: real time      1.1963


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.829218    0.246946
  FORCE total and by dimension    4.277225    0.647695
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -1.358815  1 .order   -1.349798   -2.438748   -0.260848
  (g-gl).g = 0.229E+01      g.g   = 0.238E+01  gl.gl    = 0.370E+01
 g(Force)  = 0.238E+01   g(Stress)= 0.000E+00 ortho     = 0.172E-01
 gamma     =   0.62017
 trial     =   1.02180
 opt step  =   1.14088  (harmonic =   1.14419) maximal distance =0.06570056
 next E    = -1810.334961   (d E  =  -1.37403)


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


    WAVPRE:  cpu time      0.0625: real time      0.0947
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135894.40 KBytes
  max/ min on nodes  :       6987.56       4303.49

    ORTHCH:  cpu time      0.7077: real time      0.7154
     LOOP+:  cpu time     46.7366: real time     47.0815


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


    POTLOK:  cpu time      0.1464: real time      0.1474
    SETDIJ:  cpu time      0.9961: real time      0.9987
     EDDAV:  cpu time      6.9189: real time      6.9683
       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      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.2030: real time      8.2567

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.9748147E-02  (-0.5627757E+00)
 number of electron    1199.9999987 magnetization       0.0000000
 augmentation part      -31.8852932 magnetization      -0.0000201

  free energy =  -0.181032937250E+04  energy without entropy=  -0.181032937249E+04


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




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


    POTLOK:  cpu time      0.1498: real time      0.1709
    SETDIJ:  cpu time      0.9991: real time      1.0017
    EDDIAG:  cpu time      0.7924: real time      0.7973
  RMM-DIIS:  cpu time      3.4744: real time      3.4980
    ORTHCH:  cpu time      0.1595: real time      0.1605
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1394: real time      0.1402
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7184: real time      5.7722

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6626202E-02  (-0.8934789E-02)
 number of electron    1199.9999987 magnetization       0.0000000
 augmentation part      -31.8869573 magnetization      -0.0000116

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0084
  1.0084

  free energy =  -0.181033599870E+04  energy without entropy=  -0.181033599870E+04


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




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


    POTLOK:  cpu time      0.1503: real time      0.1512
    SETDIJ:  cpu time      0.9975: real time      1.0001
    EDDIAG:  cpu time      0.7370: real time      0.7418
  RMM-DIIS:  cpu time      3.6117: real time      3.6402
    ORTHCH:  cpu time      0.1577: real time      0.1586
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1345: real time      0.1351
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7930: real time      5.8314

 eigenvalue-minimisations  :  3541
 total energy-change (2. order) :-0.5013325E-03  (-0.1256007E-02)
 number of electron    1199.9999987 magnetization       0.0000000
 augmentation part      -31.8876629 magnetization      -0.0000086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2457
  1.2457  1.2457

  free energy =  -0.181033650003E+04  energy without entropy=  -0.181033650003E+04


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




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


    POTLOK:  cpu time      0.1640: real time      0.1649
    SETDIJ:  cpu time      1.0011: real time      1.0036
    EDDIAG:  cpu time      0.7377: real time      0.7426
  RMM-DIIS:  cpu time      3.4556: real time      3.4782
    ORTHCH:  cpu time      0.1595: real time      0.1605
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1382: real time      0.1388
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.6616: real time      5.6941

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) : 0.3258331E-03  (-0.2006031E-03)
 number of electron    1199.9999987 magnetization       0.0000000
 augmentation part      -31.8874767 magnetization      -0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4121
  2.1219  1.2568  0.8577

  free energy =  -0.181033617420E+04  energy without entropy=  -0.181033617420E+04


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




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


    POTLOK:  cpu time      0.1571: real time      0.1587
    SETDIJ:  cpu time      1.0024: real time      1.0049
    EDDIAG:  cpu time      0.7451: real time      0.7515
  RMM-DIIS:  cpu time      2.6796: real time      2.7076
    ORTHCH:  cpu time      0.1636: real time      0.1646
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7485: real time      4.7880

 eigenvalue-minimisations  :  2427
 total energy-change (2. order) :-0.1768801E-04  (-0.5782111E-04)
 number of electron    1199.9999987 magnetization       0.0000000
 augmentation part      -31.8874767 magnetization      -0.0000050

  free energy =  -0.181033619189E+04  energy without entropy=  -0.181033619188E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.004   1.380   0.371   2.756
    2        1.004   1.374   0.368   2.746
    3        1.004   1.375   0.368   2.747
    4        1.008   1.402   0.381   2.791
    5        1.004   1.376   0.369   2.749
    6        1.009   1.410   0.385   2.805
    7        1.008   1.402   0.381   2.792
    8        1.004   1.380   0.371   2.755
    9        1.011   1.424   0.392   2.827
   10        1.008   1.407   0.384   2.799
   11        1.004   1.377   0.369   2.751
   12        1.003   1.373   0.368   2.744
   13        1.008   1.395   0.377   2.781
   14        1.005   1.385   0.373   2.763
   15        1.003   1.372   0.367   2.742
   16        1.012   1.404   0.390   2.806
   17        1.007   1.395   0.378   2.779
   18        1.006   1.385   0.373   2.764
   19        1.028   1.405   0.396   2.829
   20        1.004   1.384   0.384   2.772
   21        1.004   1.377   0.370   2.751
   22        1.015   1.383   0.377   2.775
   23        1.026   1.416   0.391   2.833
   24        1.001   1.359   0.362   2.722
   25        1.010   1.405   0.385   2.800
   26        1.003   1.295   0.343   2.641
   27        1.006   1.387   0.374   2.767
   28        1.009   1.402   0.382   2.793
   29        1.002   1.359   0.361   2.722
   30        1.005   1.385   0.373   2.763
   31        1.012   1.380   0.377   2.769
   32        1.008   1.400   0.380   2.788
   33        1.009   1.409   0.385   2.803
   34        1.046   1.363   0.388   2.797
   35        0.999   1.354   0.364   2.717
   36        1.008   1.394   0.376   2.778
   37        1.027   1.369   0.381   2.776
   38        1.038   1.406   0.383   2.827
   39        1.001   1.360   0.363   2.724
   40        1.013   1.412   0.386   2.811
   41        1.015   1.368   0.366   2.750
   42        1.007   1.400   0.380   2.787
   43        1.011   1.406   0.383   2.800
   44        1.007   1.388   0.374   2.770
   45        1.007   1.401   0.381   2.790
   46        1.004   1.372   0.367   2.743
   47        1.002   1.365   0.364   2.732
   48        1.005   1.386   0.374   2.765
   49        1.014   1.393   0.384   2.791
   50        1.005   1.389   0.375   2.769
   51        1.004   1.370   0.366   2.740
   52        1.013   1.420   0.399   2.832
   53        1.009   1.404   0.383   2.796
   54        1.008   1.397   0.379   2.784
   55        1.010   1.406   0.386   2.802
   56        0.999   1.328   0.359   2.686
   57        1.006   1.388   0.375   2.769
   58        1.006   1.389   0.376   2.771
   59        1.009   1.404   0.382   2.795
   60        1.004   1.380   0.371   2.756
   61        1.005   1.382   0.372   2.759
   62        1.005   1.381   0.371   2.757
   63        1.003   1.372   0.368   2.743
   64        1.012   1.420   0.389   2.822
   65        1.008   1.407   0.383   2.798
   66        1.005   1.383   0.371   2.759
   67        1.007   1.393   0.378   2.777
   68        1.004   1.379   0.371   2.754
   69        1.004   1.376   0.369   2.749
   70        1.011   1.417   0.387   2.815
   71        1.003   1.379   0.371   2.753
   72        1.002   1.361   0.362   2.725
   73        1.007   1.394   0.377   2.778
   74        1.005   1.384   0.374   2.763
   75        1.007   1.400   0.381   2.787
   76        1.004   1.383   0.373   2.761
   77        1.006   1.395   0.378   2.779
   78        1.004   1.378   0.370   2.752
   79        1.008   1.404   0.383   2.796
   80        1.004   1.387   0.376   2.768
   81        1.005   1.381   0.371   2.756
   82        1.008   1.402   0.382   2.792
   83        1.004   1.377   0.371   2.752
   84        1.010   1.408   0.383   2.800
   85        1.005   1.386   0.374   2.765
   86        1.008   1.402   0.382   2.792
   87        1.004   1.371   0.367   2.742
   88        1.002   1.367   0.365   2.734
   89        1.004   1.378   0.370   2.752
   90        1.007   1.396   0.378   2.781
   91        1.006   1.388   0.375   2.768
   92        1.005   1.381   0.372   2.758
   93        1.007   1.396   0.378   2.781
   94        1.014   1.413   0.394   2.821
   95        1.011   1.397   0.389   2.796
   96        1.004   1.376   0.369   2.749
   97        1.002   1.341   0.360   2.703
   98        1.008   1.322   0.416   2.746
   99        1.004   1.384   0.375   2.763
  100        1.005   1.384   0.374   2.763
  101        1.019   1.408   0.388   2.815
  102        1.006   1.397   0.380   2.783
  103        1.004   1.374   0.368   2.746
  104        1.009   1.403   0.382   2.793
  105        1.005   1.378   0.370   2.752
  106        1.003   1.372   0.368   2.743
  107        1.006   1.386   0.375   2.766
  108        1.008   1.401   0.381   2.790
  109        1.010   1.377   0.374   2.761
  110        1.007   1.403   0.390   2.800
  111        1.004   1.376   0.369   2.748
  112        1.004   1.371   0.378   2.752
  113        1.006   1.349   0.373   2.728
  114        1.010   1.403   0.380   2.793
  115        1.007   1.395   0.380   2.782
  116        1.019   1.351   0.362   2.732
  117        1.002   1.370   0.367   2.740
  118        1.006   1.394   0.378   2.778
  119        1.014   1.428   0.394   2.836
  120        1.008   1.397   0.379   2.783
  121        1.003   1.372   0.368   2.744
  122        1.007   1.401   0.381   2.789
  123        1.007   1.396   0.378   2.781
  124        1.004   1.381   0.373   2.758
  125        1.004   1.380   0.372   2.756
  126        1.008   1.400   0.380   2.788
  127        1.007   1.395   0.378   2.779
  128        1.005   1.384   0.375   2.763
  129        1.005   1.377   0.369   2.751
  130        1.008   1.403   0.382   2.793
  131        1.007   1.384   0.374   2.765
  132        1.001   1.359   0.362   2.723
  133        1.006   1.388   0.375   2.768
  134        1.010   1.409   0.385   2.804
  135        1.002   1.367   0.365   2.734
  136        1.003   1.375   0.369   2.747
  137        1.012   1.425   0.392   2.829
  138        1.003   1.374   0.369   2.746
  139        1.005   1.385   0.373   2.762
  140        1.004   1.378   0.371   2.753
  141        1.007   1.395   0.378   2.779
  142        1.004   1.381   0.372   2.758
  143        1.005   1.388   0.375   2.768
  144        1.007   1.397   0.379   2.784
  145        1.005   1.378   0.370   2.753
  146        1.011   1.420   0.390   2.821
  147        1.008   1.402   0.382   2.791
  148        1.002   1.366   0.364   2.732
  149        1.005   1.386   0.374   2.765
  150        1.009   1.414   0.388   2.811
  151        1.239   2.450   0.000   3.690
  152        1.239   2.458   0.000   3.697
  153        1.240   2.446   0.000   3.686
  154        1.239   2.459   0.000   3.698
  155        1.240   2.451   0.000   3.690
  156        1.240   2.444   0.000   3.684
  157        1.239   2.457   0.000   3.696
  158        1.240   2.450   0.000   3.690
  159        1.240   2.451   0.000   3.691
  160        1.240   2.448   0.000   3.687
  161        1.239   2.466   0.000   3.705
  162        1.240   2.451   0.000   3.691
  163        1.240   2.447   0.000   3.687
  164        1.239   2.453   0.000   3.692
  165        1.239   2.456   0.000   3.696
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.448   0.000   3.687
  169        1.242   2.444   0.000   3.685
  170        1.245   2.466   0.000   3.712
  171        1.240   2.450   0.000   3.690
  172        1.240   2.447   0.000   3.687
  173        1.253   2.413   0.000   3.666
  174        1.241   2.464   0.000   3.705
  175        1.240   2.447   0.000   3.687
  176        1.243   2.462   0.000   3.705
  177        1.241   2.438   0.000   3.679
  178        1.240   2.448   0.000   3.688
  179        1.239   2.451   0.000   3.690
  180        1.240   2.449   0.000   3.689
  181        1.241   2.446   0.000   3.687
  182        1.239   2.448   0.000   3.688
  183        1.240   2.454   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.249   2.429   0.000   3.678
  186        1.241   2.434   0.000   3.675
  187        1.242   2.441   0.000   3.683
  188        1.259   2.390   0.000   3.649
  189        1.242   2.462   0.000   3.704
  190        1.239   2.462   0.000   3.701
  191        1.247   2.434   0.000   3.681
  192        1.240   2.449   0.000   3.690
  193        1.240   2.450   0.000   3.690
  194        1.240   2.459   0.000   3.698
  195        1.240   2.449   0.000   3.689
  196        1.239   2.448   0.000   3.687
  197        1.239   2.453   0.000   3.692
  198        1.240   2.449   0.000   3.689
  199        1.241   2.447   0.000   3.688
  200        1.239   2.456   0.000   3.695
  201        1.240   2.448   0.000   3.688
  202        1.241   2.452   0.000   3.693
  203        1.241   2.451   0.000   3.692
  204        1.241   2.447   0.000   3.687
  205        1.239   2.451   0.000   3.690
  206        1.246   2.440   0.000   3.686
  207        1.240   2.440   0.000   3.681
  208        1.239   2.450   0.000   3.690
  209        1.240   2.454   0.000   3.693
  210        1.240   2.453   0.000   3.692
  211        1.240   2.445   0.000   3.684
  212        1.239   2.455   0.000   3.695
  213        1.240   2.447   0.000   3.687
  214        1.240   2.456   0.000   3.696
  215        1.239   2.460   0.000   3.699
  216        1.239   2.460   0.000   3.699
  217        1.240   2.448   0.000   3.688
  218        1.240   2.448   0.000   3.688
  219        1.240   2.446   0.000   3.686
  220        1.240   2.444   0.000   3.684
  221        1.239   2.449   0.000   3.688
  222        1.239   2.452   0.000   3.692
  223        1.239   2.451   0.000   3.690
  224        1.239   2.454   0.000   3.693
  225        1.239   2.452   0.000   3.692
  226        1.242   2.446   0.000   3.688
  227        1.240   2.455   0.000   3.695
  228        1.240   2.449   0.000   3.689
  229        1.242   2.459   0.000   3.702
  230        1.240   2.446   0.000   3.685
  231        1.240   2.445   0.000   3.684
  232        1.241   2.457   0.000   3.698
  233        1.240   2.458   0.000   3.698
  234        1.239   2.462   0.000   3.702
  235        1.239   2.456   0.000   3.695
  236        1.241   2.438   0.000   3.679
  237        1.240   2.453   0.000   3.693
  238        1.239   2.449   0.000   3.688
  239        1.240   2.448   0.000   3.687
  240        1.239   2.449   0.000   3.688
  241        1.239   2.457   0.000   3.696
  242        1.240   2.447   0.000   3.687
  243        1.239   2.458   0.000   3.698
  244        1.252   2.435   0.000   3.688
  245        1.244   2.450   0.000   3.694
  246        1.240   2.443   0.000   3.683
  247        1.248   2.414   0.000   3.662
  248        1.250   2.428   0.000   3.678
  249        1.240   2.450   0.000   3.690
  250        1.241   2.453   0.000   3.693
  251        1.255   2.400   0.000   3.655
  252        1.239   2.449   0.000   3.688
  253        1.240   2.457   0.000   3.697
  254        1.241   2.438   0.000   3.679
  255        1.240   2.451   0.000   3.690
  256        1.243   2.445   0.000   3.688
  257        1.240   2.448   0.000   3.688
  258        1.239   2.455   0.000   3.694
  259        1.259   2.404   0.000   3.663
  260        1.243   2.451   0.000   3.695
  261        1.240   2.446   0.000   3.686
  262        1.246   2.437   0.000   3.683
  263        1.251   2.437   0.000   3.688
  264        1.240   2.454   0.000   3.694
  265        1.244   2.454   0.000   3.698
  266        1.254   2.406   0.000   3.661
  267        1.239   2.446   0.000   3.686
  268        1.241   2.459   0.000   3.700
  269        1.241   2.451   0.000   3.693
  270        1.239   2.457   0.000   3.696
  271        1.240   2.444   0.000   3.684
  272        1.240   2.452   0.000   3.692
  273        1.240   2.452   0.000   3.692
  274        1.243   2.450   0.000   3.693
  275        1.240   2.451   0.000   3.691
  276        1.240   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.456   0.000   3.696
  279        1.240   2.450   0.000   3.690
  280        1.241   2.454   0.000   3.695
  281        1.240   2.447   0.000   3.688
  282        1.240   2.442   0.000   3.682
  283        1.240   2.455   0.000   3.695
  284        1.240   2.441   0.000   3.682
  285        1.240   2.450   0.000   3.689
  286        1.240   2.450   0.000   3.690
  287        1.240   2.446   0.000   3.686
  288        1.240   2.450   0.000   3.689
  289        1.240   2.456   0.000   3.696
  290        1.240   2.451   0.000   3.691
  291        1.239   2.456   0.000   3.695
  292        1.239   2.453   0.000   3.692
  293        1.239   2.453   0.000   3.692
  294        1.239   2.456   0.000   3.696
  295        1.239   2.455   0.000   3.694
  296        1.240   2.446   0.000   3.686
  297        1.240   2.447   0.000   3.687
  298        1.240   2.453   0.000   3.693
  299        1.240   2.448   0.000   3.688
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.249 575.254  56.423 968.926



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000   0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
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   53       -0.000   0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
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   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
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   83        0.000  -0.000   0.000  -0.000
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   94        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
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
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  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
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  139       -0.000   0.000  -0.000   0.000
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  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
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  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000   0.000   0.000
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  153       -0.000  -0.000   0.000  -0.000
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  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
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  172        0.000  -0.000   0.000  -0.000
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  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
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  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
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  188       -0.000   0.000   0.000   0.000
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  199        0.000   0.000   0.000   0.000
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  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
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  209       -0.000  -0.000   0.000  -0.000
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  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -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      0.1333
    FORLOC:  cpu time      0.0680: real time      0.0682
    FORNL :  cpu time      1.7925: real time      1.8031
    FORCOR:  cpu time      1.1617: real time      1.1649
    FORHAR:  cpu time      0.0701: real time      0.0703
    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  =     -1810.33619189 eV

  energy  without entropy=    -1810.33619188  energy(sigma->0) =    -1810.33619188
 
 d Force = 0.1589973E-01[ 0.140E-02, 0.304E-01]  d Energy = 0.1644433E-01-0.545E-03
 d Force =-0.1035966E+01[-0.107E+01,-0.100E+01]  d Ewald  =-0.1035956E+01-0.103E-04


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


    POTLOK:  cpu time      1.1434: real time      1.1471


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.017422    0.270621
  FORCE total and by dimension    4.687293    0.856226
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0621: real time      0.0744
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135872.01 KBytes
  max/ min on nodes  :       6984.71       4308.09

    ORTHCH:  cpu time      0.7143: real time      0.7185
     LOOP+:  cpu time     35.3130: real time     35.5713


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


    POTLOK:  cpu time      0.1454: real time      0.1464
    SETDIJ:  cpu time      0.9955: real time      0.9983
     EDDAV:  cpu time      5.9722: real time      6.0150
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1398: real time      0.1405
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2565: real time      7.3037

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3656216E+00  (-0.1927708E+02)
 number of electron    1199.9999968 magnetization       0.0000000
 augmentation part      -31.8586170 magnetization       0.0000984

  free energy =  -0.181070179577E+04  energy without entropy=  -0.181070179577E+04


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




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


    POTLOK:  cpu time      0.1488: real time      0.1498
    SETDIJ:  cpu time      1.0064: real time      1.0092
    EDDIAG:  cpu time      0.7903: real time      0.7951
  RMM-DIIS:  cpu time      3.4653: real time      3.4918
    ORTHCH:  cpu time      0.1577: real time      0.1586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1373: real time      0.1379
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7101: real time      5.7467

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2319741E+00  (-0.3121471E+00)
 number of electron    1199.9999968 magnetization       0.0000000
 augmentation part      -31.8487604 magnetization       0.0000879

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0185
  1.0185

  free energy =  -0.181093376992E+04  energy without entropy=  -0.181093376991E+04


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




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


    POTLOK:  cpu time      0.1497: real time      0.1676
    SETDIJ:  cpu time      0.9956: real time      0.9982
    EDDIAG:  cpu time      0.7507: real time      0.7554
  RMM-DIIS:  cpu time      3.5890: real time      3.6172
    ORTHCH:  cpu time      0.1573: real time      0.1583
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7852: real time      5.8401

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1278813E-01  (-0.4137144E-01)
 number of electron    1199.9999968 magnetization       0.0000000
 augmentation part      -31.8507645 magnetization       0.0000170

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

  free energy =  -0.181094655804E+04  energy without entropy=  -0.181094655804E+04


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




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


    POTLOK:  cpu time      0.1474: real time      0.1482
    SETDIJ:  cpu time      0.9975: real time      1.0001
    EDDIAG:  cpu time      0.7320: real time      0.7366
  RMM-DIIS:  cpu time      3.4533: real time      3.4759
    ORTHCH:  cpu time      0.1642: real time      0.1651
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1385: real time      0.1390
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6368: real time      5.6690

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.1192057E-01  (-0.6765451E-02)
 number of electron    1199.9999968 magnetization       0.0000000
 augmentation part      -31.8656424 magnetization      -0.0000187

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4473
  2.1438  0.9117  1.2865

  free energy =  -0.181093463748E+04  energy without entropy=  -0.181093463748E+04


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




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


    POTLOK:  cpu time      0.1481: real time      0.1489
    SETDIJ:  cpu time      0.9956: real time      0.9982
    EDDIAG:  cpu time      0.7334: real time      0.7380
  RMM-DIIS:  cpu time      3.6053: real time      3.6291
    ORTHCH:  cpu time      0.1681: real time      0.1690
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1379: real time      0.1384
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7923: real time      5.8256

 eigenvalue-minimisations  :  3511
 total energy-change (2. order) :-0.1384839E-03  (-0.2222686E-02)
 number of electron    1199.9999968 magnetization       0.0000000
 augmentation part      -31.8712611 magnetization      -0.0000348

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4483
  2.1450  1.3865  1.3865  0.8749

  free energy =  -0.181093477596E+04  energy without entropy=  -0.181093477596E+04


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




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


    POTLOK:  cpu time      0.1468: real time      0.1478
    SETDIJ:  cpu time      0.9986: real time      1.0013
    EDDIAG:  cpu time      0.7390: real time      0.7438
  RMM-DIIS:  cpu time      3.8154: real time      3.8409
    ORTHCH:  cpu time      0.1593: real time      0.1602
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1378: real time      0.1385
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.0010: real time      6.0366

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.3029066E-03  (-0.4505399E-03)
 number of electron    1199.9999968 magnetization       0.0000000
 augmentation part      -31.8661141 magnetization      -0.0000178

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4454
  2.5551  1.6346  1.3107  0.9267  0.8000

  free energy =  -0.181093507887E+04  energy without entropy=  -0.181093507887E+04


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




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


    POTLOK:  cpu time      0.1675: real time      0.1708
    SETDIJ:  cpu time      0.9971: real time      0.9998
    EDDIAG:  cpu time      0.7292: real time      0.7340
  RMM-DIIS:  cpu time      2.7527: real time      2.7714
    ORTHCH:  cpu time      0.1568: real time      0.1577
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8041: real time      4.8345

 eigenvalue-minimisations  :  2542
 total energy-change (2. order) :-0.5473889E-04  (-0.6456889E-04)
 number of electron    1199.9999968 magnetization       0.0000000
 augmentation part      -31.8661141 magnetization      -0.0000178

  free energy =  -0.181093513361E+04  energy without entropy=  -0.181093513361E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.007   1.395   0.378   2.780
    2        1.005   1.387   0.375   2.767
    3        1.005   1.381   0.372   2.758
    4        1.008   1.397   0.379   2.783
    5        1.005   1.384   0.373   2.762
    6        1.008   1.403   0.381   2.792
    7        1.007   1.398   0.379   2.784
    8        1.006   1.388   0.374   2.768
    9        1.007   1.398   0.379   2.785
   10        1.008   1.402   0.381   2.791
   11        1.004   1.375   0.369   2.747
   12        1.005   1.386   0.374   2.765
   13        1.010   1.404   0.381   2.795
   14        1.006   1.394   0.377   2.777
   15        1.004   1.379   0.371   2.753
   16        1.012   1.409   0.392   2.814
   17        1.007   1.397   0.379   2.782
   18        1.008   1.399   0.379   2.786
   19        1.030   1.409   0.399   2.838
   20        0.999   1.363   0.374   2.736
   21        1.004   1.375   0.369   2.749
   22        1.017   1.389   0.380   2.786
   23        1.020   1.400   0.383   2.803
   24        1.003   1.373   0.369   2.744
   25        1.010   1.405   0.384   2.800
   26        1.004   1.300   0.345   2.649
   27        1.006   1.390   0.376   2.772
   28        1.008   1.396   0.379   2.783
   29        1.004   1.372   0.367   2.742
   30        1.006   1.390   0.376   2.771
   31        1.012   1.387   0.381   2.780
   32        1.008   1.400   0.380   2.788
   33        1.008   1.400   0.380   2.788
   34        1.043   1.364   0.388   2.794
   35        1.000   1.360   0.367   2.727
   36        1.008   1.394   0.376   2.778
   37        1.027   1.376   0.384   2.787
   38        1.035   1.398   0.380   2.813
   39        1.002   1.364   0.364   2.730
   40        1.013   1.414   0.388   2.815
   41        1.014   1.377   0.370   2.761
   42        1.006   1.390   0.376   2.771
   43        1.011   1.408   0.384   2.803
   44        1.007   1.391   0.376   2.774
   45        1.007   1.395   0.378   2.780
   46        1.004   1.375   0.369   2.748
   47        1.005   1.385   0.374   2.763
   48        1.006   1.391   0.376   2.774
   49        1.014   1.390   0.383   2.787
   50        1.006   1.393   0.378   2.777
   51        1.006   1.388   0.374   2.768
   52        1.011   1.412   0.394   2.817
   53        1.007   1.397   0.380   2.785
   54        1.006   1.386   0.373   2.765
   55        1.007   1.387   0.377   2.772
   56        1.001   1.326   0.357   2.684
   57        1.005   1.380   0.371   2.755
   58        1.007   1.397   0.379   2.783
   59        1.007   1.396   0.378   2.782
   60        1.006   1.393   0.378   2.776
   61        1.006   1.392   0.377   2.775
   62        1.005   1.382   0.372   2.759
   63        1.004   1.382   0.372   2.759
   64        1.010   1.405   0.382   2.797
   65        1.005   1.387   0.374   2.766
   66        1.007   1.399   0.380   2.786
   67        1.007   1.393   0.378   2.777
   68        1.005   1.388   0.375   2.769
   69        1.005   1.384   0.373   2.762
   70        1.011   1.410   0.384   2.804
   71        1.004   1.378   0.371   2.753
   72        1.004   1.378   0.370   2.752
   73        1.007   1.395   0.378   2.780
   74        1.004   1.379   0.371   2.755
   75        1.006   1.390   0.376   2.772
   76        1.003   1.376   0.370   2.749
   77        1.007   1.397   0.379   2.782
   78        1.005   1.387   0.375   2.767
   79        1.008   1.402   0.382   2.791
   80        1.007   1.408   0.386   2.801
   81        1.004   1.380   0.371   2.755
   82        1.007   1.395   0.379   2.780
   83        1.001   1.360   0.363   2.725
   84        1.008   1.397   0.378   2.783
   85        1.005   1.386   0.374   2.764
   86        1.009   1.409   0.385   2.803
   87        1.005   1.383   0.372   2.761
   88        1.004   1.376   0.369   2.749
   89        1.006   1.395   0.378   2.780
   90        1.006   1.395   0.378   2.779
   91        1.005   1.384   0.373   2.762
   92        1.006   1.390   0.376   2.773
   93        1.008   1.402   0.381   2.791
   94        1.014   1.416   0.395   2.825
   95        1.013   1.406   0.393   2.811
   96        1.003   1.371   0.367   2.741
   97        1.003   1.341   0.361   2.705
   98        1.009   1.322   0.415   2.747
   99        1.002   1.371   0.369   2.742
  100        1.007   1.390   0.377   2.774
  101        1.016   1.397   0.382   2.795
  102        1.006   1.394   0.378   2.777
  103        1.006   1.388   0.375   2.769
  104        1.009   1.406   0.384   2.800
  105        1.005   1.382   0.372   2.759
  106        1.003   1.371   0.367   2.742
  107        1.007   1.390   0.376   2.773
  108        1.008   1.398   0.380   2.786
  109        1.010   1.382   0.377   2.769
  110        1.007   1.391   0.385   2.783
  111        1.005   1.382   0.372   2.758
  112        1.005   1.379   0.382   2.766
  113        1.003   1.327   0.362   2.693
  114        1.009   1.397   0.378   2.784
  115        1.005   1.384   0.375   2.764
  116        1.024   1.370   0.374   2.768
  117        1.003   1.380   0.372   2.755
  118        1.006   1.391   0.377   2.774
  119        1.010   1.405   0.383   2.797
  120        1.007   1.392   0.376   2.775
  121        1.004   1.375   0.369   2.748
  122        1.006   1.390   0.376   2.772
  123        1.007   1.393   0.377   2.777
  124        1.004   1.377   0.370   2.751
  125        1.005   1.389   0.376   2.771
  126        1.007   1.395   0.378   2.780
  127        1.006   1.389   0.375   2.770
  128        1.005   1.384   0.374   2.764
  129        1.005   1.384   0.373   2.762
  130        1.007   1.395   0.378   2.780
  131        1.008   1.396   0.380   2.784
  132        1.002   1.366   0.365   2.733
  133        1.006   1.391   0.377   2.774
  134        1.010   1.409   0.384   2.803
  135        1.004   1.376   0.370   2.750
  136        1.004   1.380   0.371   2.756
  137        1.009   1.408   0.384   2.801
  138        1.004   1.379   0.371   2.753
  139        1.005   1.385   0.373   2.764
  140        1.005   1.389   0.376   2.771
  141        1.006   1.391   0.376   2.774
  142        1.006   1.389   0.376   2.771
  143        1.004   1.382   0.372   2.759
  144        1.007   1.394   0.377   2.777
  145        1.005   1.383   0.372   2.760
  146        1.008   1.400   0.380   2.789
  147        1.006   1.390   0.376   2.772
  148        1.004   1.377   0.369   2.750
  149        1.005   1.388   0.375   2.768
  150        1.005   1.388   0.375   2.768
  151        1.239   2.453   0.000   3.692
  152        1.239   2.454   0.000   3.693
  153        1.239   2.448   0.000   3.688
  154        1.239   2.458   0.000   3.698
  155        1.239   2.444   0.000   3.684
  156        1.240   2.449   0.000   3.688
  157        1.239   2.457   0.000   3.696
  158        1.240   2.451   0.000   3.690
  159        1.240   2.453   0.000   3.692
  160        1.239   2.448   0.000   3.688
  161        1.239   2.459   0.000   3.698
  162        1.240   2.448   0.000   3.688
  163        1.240   2.446   0.000   3.686
  164        1.239   2.458   0.000   3.697
  165        1.239   2.455   0.000   3.695
  166        1.240   2.454   0.000   3.694
  167        1.239   2.455   0.000   3.694
  168        1.240   2.450   0.000   3.689
  169        1.242   2.443   0.000   3.685
  170        1.246   2.449   0.000   3.696
  171        1.240   2.445   0.000   3.685
  172        1.240   2.446   0.000   3.686
  173        1.253   2.419   0.000   3.672
  174        1.241   2.459   0.000   3.700
  175        1.240   2.448   0.000   3.688
  176        1.243   2.458   0.000   3.701
  177        1.241   2.438   0.000   3.679
  178        1.240   2.451   0.000   3.690
  179        1.239   2.453   0.000   3.693
  180        1.240   2.449   0.000   3.689
  181        1.241   2.446   0.000   3.687
  182        1.239   2.455   0.000   3.694
  183        1.240   2.456   0.000   3.695
  184        1.240   2.453   0.000   3.693
  185        1.249   2.433   0.000   3.682
  186        1.241   2.438   0.000   3.679
  187        1.242   2.442   0.000   3.684
  188        1.259   2.398   0.000   3.656
  189        1.242   2.464   0.000   3.706
  190        1.239   2.454   0.000   3.694
  191        1.246   2.431   0.000   3.677
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.689
  194        1.240   2.453   0.000   3.693
  195        1.240   2.450   0.000   3.690
  196        1.240   2.446   0.000   3.685
  197        1.239   2.448   0.000   3.687
  198        1.239   2.452   0.000   3.692
  199        1.240   2.449   0.000   3.689
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.241   2.448   0.000   3.688
  203        1.240   2.449   0.000   3.690
  204        1.240   2.443   0.000   3.683
  205        1.239   2.455   0.000   3.694
  206        1.244   2.461   0.000   3.705
  207        1.240   2.440   0.000   3.680
  208        1.239   2.452   0.000   3.691
  209        1.240   2.452   0.000   3.692
  210        1.240   2.449   0.000   3.689
  211        1.239   2.446   0.000   3.685
  212        1.239   2.453   0.000   3.692
  213        1.239   2.448   0.000   3.688
  214        1.239   2.453   0.000   3.692
  215        1.239   2.455   0.000   3.694
  216        1.239   2.451   0.000   3.690
  217        1.240   2.449   0.000   3.688
  218        1.240   2.454   0.000   3.693
  219        1.240   2.451   0.000   3.691
  220        1.240   2.447   0.000   3.687
  221        1.239   2.457   0.000   3.696
  222        1.239   2.453   0.000   3.692
  223        1.239   2.450   0.000   3.690
  224        1.239   2.460   0.000   3.699
  225        1.239   2.452   0.000   3.692
  226        1.242   2.449   0.000   3.692
  227        1.239   2.450   0.000   3.690
  228        1.239   2.452   0.000   3.691
  229        1.242   2.461   0.000   3.703
  230        1.239   2.445   0.000   3.684
  231        1.240   2.446   0.000   3.686
  232        1.241   2.457   0.000   3.698
  233        1.240   2.453   0.000   3.693
  234        1.239   2.457   0.000   3.696
  235        1.240   2.457   0.000   3.696
  236        1.241   2.444   0.000   3.684
  237        1.239   2.451   0.000   3.691
  238        1.239   2.452   0.000   3.691
  239        1.240   2.451   0.000   3.691
  240        1.239   2.453   0.000   3.692
  241        1.239   2.454   0.000   3.693
  242        1.240   2.446   0.000   3.686
  243        1.239   2.457   0.000   3.696
  244        1.251   2.437   0.000   3.688
  245        1.244   2.446   0.000   3.690
  246        1.240   2.444   0.000   3.683
  247        1.248   2.410   0.000   3.659
  248        1.249   2.436   0.000   3.685
  249        1.240   2.450   0.000   3.690
  250        1.240   2.454   0.000   3.695
  251        1.255   2.397   0.000   3.652
  252        1.239   2.452   0.000   3.691
  253        1.239   2.454   0.000   3.694
  254        1.241   2.440   0.000   3.681
  255        1.239   2.450   0.000   3.689
  256        1.242   2.448   0.000   3.691
  257        1.240   2.452   0.000   3.692
  258        1.239   2.456   0.000   3.696
  259        1.256   2.415   0.000   3.671
  260        1.243   2.454   0.000   3.697
  261        1.240   2.447   0.000   3.686
  262        1.245   2.437   0.000   3.683
  263        1.249   2.445   0.000   3.694
  264        1.240   2.451   0.000   3.691
  265        1.244   2.455   0.000   3.699
  266        1.254   2.401   0.000   3.655
  267        1.239   2.444   0.000   3.684
  268        1.241   2.459   0.000   3.699
  269        1.241   2.455   0.000   3.695
  270        1.239   2.455   0.000   3.694
  271        1.240   2.452   0.000   3.692
  272        1.239   2.458   0.000   3.697
  273        1.239   2.453   0.000   3.693
  274        1.242   2.448   0.000   3.691
  275        1.239   2.455   0.000   3.695
  276        1.239   2.452   0.000   3.692
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.691
  279        1.240   2.446   0.000   3.686
  280        1.242   2.456   0.000   3.698
  281        1.240   2.447   0.000   3.688
  282        1.240   2.443   0.000   3.683
  283        1.240   2.457   0.000   3.697
  284        1.240   2.445   0.000   3.685
  285        1.239   2.448   0.000   3.687
  286        1.240   2.453   0.000   3.693
  287        1.240   2.448   0.000   3.687
  288        1.239   2.449   0.000   3.689
  289        1.240   2.457   0.000   3.697
  290        1.240   2.453   0.000   3.692
  291        1.239   2.455   0.000   3.695
  292        1.239   2.459   0.000   3.698
  293        1.239   2.455   0.000   3.695
  294        1.239   2.455   0.000   3.694
  295        1.239   2.455   0.000   3.694
  296        1.240   2.449   0.000   3.689
  297        1.239   2.449   0.000   3.688
  298        1.240   2.456   0.000   3.696
  299        1.240   2.453   0.000   3.692
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.226 575.411  56.461 969.098



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000  -0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1340: real time      0.1346
    FORLOC:  cpu time      0.0681: real time      0.0683
    FORNL :  cpu time      1.8377: real time      1.8672
    FORCOR:  cpu time      1.1661: real time      1.1694
    FORHAR:  cpu time      0.0711: real time      0.0714
    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  =     -1810.93513361 eV

  energy  without entropy=    -1810.93513361  energy(sigma->0) =    -1810.93513361
 
 d Force = 0.5961389E+00[ 0.787E-01, 0.111E+01]  d Energy = 0.5989417E+00-0.280E-02
 d Force =-0.4638404E+01[-0.603E+01,-0.325E+01]  d Ewald  =-0.4637454E+01-0.950E-03


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


    POTLOK:  cpu time      1.1505: real time      1.1542


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.967567    0.189454
  FORCE total and by dimension    3.281444    0.653057
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.598942  1 .order   -0.596139   -1.113604   -0.078674
  (g-gl).g = 0.103E+01      g.g   = 0.106E+01  gl.gl    = 0.238E+01
 g(Force)  = 0.106E+01   g(Stress)= 0.000E+00 ortho     = 0.118E-01
 gamma     =   0.43292
 trial     =   1.04562
 opt step  =   1.12374  (harmonic =   1.12511) maximal distance =0.03815528
 next E    = -1810.938074   (d E  =  -0.60188)


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


    WAVPRE:  cpu time      0.0649: real time      0.0713
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135875.80 KBytes
  max/ min on nodes  :       6983.59       4307.97

    ORTHCH:  cpu time      0.7102: real time      0.7147
     LOOP+:  cpu time     46.2301: real time     46.5605


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


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      0.9987: real time      1.0012
     EDDAV:  cpu time      7.0831: real time      7.1335
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1377: real time      0.1383
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.3687: real time      8.4234

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.1990348E-02  (-0.1081304E+00)
 number of electron    1199.9999965 magnetization       0.0000000
 augmentation part      -31.8652664 magnetization      -0.0000055

  free energy =  -0.181093706922E+04  energy without entropy=  -0.181093706922E+04


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




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


    POTLOK:  cpu time      0.1476: real time      0.1496
    SETDIJ:  cpu time      0.9974: real time      0.9999
    EDDIAG:  cpu time      0.7369: real time      0.7415
  RMM-DIIS:  cpu time      3.4710: real time      3.4947
    ORTHCH:  cpu time      0.1628: real time      0.1638
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1623: real time      0.1630
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6818: real time      5.7165

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1327543E-02  (-0.1773455E-02)
 number of electron    1199.9999965 magnetization       0.0000000
 augmentation part      -31.8660508 magnetization      -0.0000082

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0166
  1.0166

  free energy =  -0.181093839676E+04  energy without entropy=  -0.181093839676E+04


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




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


    POTLOK:  cpu time      0.1666: real time      0.1676
    SETDIJ:  cpu time      1.9061: real time      1.9115
    EDDIAG:  cpu time      0.7300: real time      0.7348
  RMM-DIIS:  cpu time      3.5386: real time      3.5687
    ORTHCH:  cpu time      0.1579: real time      0.1590
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1333: real time      0.1337
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      6.6363: real time      6.6792

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.9756426E-04  (-0.2517310E-03)
 number of electron    1199.9999965 magnetization       0.0000000
 augmentation part      -31.8664303 magnetization      -0.0000051

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2335
  1.2335  1.2335

  free energy =  -0.181093849432E+04  energy without entropy=  -0.181093849432E+04


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




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


    POTLOK:  cpu time      0.1469: real time      0.1478
    SETDIJ:  cpu time      0.9916: real time      0.9943
    EDDIAG:  cpu time      0.7733: real time      0.7781
  RMM-DIIS:  cpu time      2.5208: real time      2.5376
    ORTHCH:  cpu time      0.1769: real time      0.1780
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6103: real time      4.6365

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.6412022E-04  (-0.3860866E-04)
 number of electron    1199.9999965 magnetization       0.0000000
 augmentation part      -31.8664303 magnetization      -0.0000051

  free energy =  -0.181093843020E+04  energy without entropy=  -0.181093843020E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.007   1.396   0.379   2.782
    2        1.005   1.388   0.375   2.769
    3        1.005   1.382   0.372   2.759
    4        1.008   1.397   0.379   2.783
    5        1.005   1.384   0.373   2.763
    6        1.008   1.402   0.381   2.791
    7        1.007   1.397   0.379   2.784
    8        1.006   1.388   0.375   2.769
    9        1.007   1.396   0.379   2.782
   10        1.008   1.402   0.381   2.791
   11        1.004   1.375   0.369   2.747
   12        1.005   1.387   0.374   2.767
   13        1.010   1.405   0.381   2.796
   14        1.006   1.394   0.377   2.778
   15        1.004   1.379   0.371   2.754
   16        1.012   1.410   0.393   2.814
   17        1.007   1.397   0.379   2.783
   18        1.008   1.400   0.380   2.788
   19        1.030   1.409   0.399   2.839
   20        0.999   1.361   0.373   2.734
   21        1.004   1.375   0.369   2.749
   22        1.017   1.389   0.381   2.787
   23        1.020   1.399   0.383   2.801
   24        1.003   1.374   0.369   2.746
   25        1.010   1.405   0.384   2.800
   26        1.004   1.300   0.345   2.649
   27        1.006   1.391   0.376   2.773
   28        1.008   1.396   0.379   2.783
   29        1.004   1.373   0.368   2.744
   30        1.006   1.390   0.376   2.771
   31        1.012   1.387   0.381   2.780
   32        1.008   1.400   0.380   2.788
   33        1.008   1.399   0.380   2.787
   34        1.043   1.364   0.388   2.794
   35        1.000   1.361   0.367   2.728
   36        1.008   1.394   0.376   2.778
   37        1.027   1.377   0.385   2.788
   38        1.035   1.398   0.380   2.812
   39        1.002   1.364   0.364   2.730
   40        1.013   1.414   0.388   2.816
   41        1.014   1.377   0.371   2.762
   42        1.006   1.389   0.376   2.770
   43        1.011   1.409   0.384   2.804
   44        1.007   1.391   0.376   2.774
   45        1.006   1.395   0.378   2.779
   46        1.004   1.375   0.369   2.749
   47        1.005   1.386   0.374   2.766
   48        1.006   1.392   0.377   2.774
   49        1.014   1.390   0.383   2.787
   50        1.006   1.394   0.378   2.778
   51        1.006   1.389   0.375   2.770
   52        1.011   1.411   0.394   2.816
   53        1.007   1.397   0.379   2.784
   54        1.006   1.385   0.373   2.763
   55        1.007   1.386   0.376   2.769
   56        1.001   1.326   0.357   2.684
   57        1.005   1.379   0.371   2.754
   58        1.007   1.397   0.380   2.784
   59        1.007   1.396   0.378   2.781
   60        1.006   1.394   0.378   2.778
   61        1.006   1.393   0.377   2.776
   62        1.005   1.382   0.372   2.759
   63        1.004   1.383   0.373   2.760
   64        1.010   1.404   0.382   2.795
   65        1.005   1.386   0.373   2.764
   66        1.007   1.400   0.381   2.788
   67        1.007   1.393   0.378   2.777
   68        1.006   1.389   0.375   2.770
   69        1.005   1.385   0.373   2.763
   70        1.010   1.410   0.383   2.804
   71        1.004   1.378   0.371   2.752
   72        1.004   1.379   0.371   2.755
   73        1.007   1.395   0.378   2.780
   74        1.004   1.379   0.371   2.754
   75        1.006   1.389   0.376   2.771
   76        1.003   1.375   0.369   2.748
   77        1.007   1.397   0.379   2.783
   78        1.005   1.388   0.375   2.768
   79        1.008   1.401   0.382   2.790
   80        1.008   1.409   0.387   2.804
   81        1.004   1.380   0.371   2.755
   82        1.007   1.394   0.378   2.779
   83        1.001   1.359   0.363   2.723
   84        1.008   1.396   0.378   2.781
   85        1.005   1.386   0.374   2.764
   86        1.009   1.409   0.385   2.804
   87        1.005   1.384   0.373   2.762
   88        1.004   1.377   0.370   2.751
   89        1.006   1.396   0.379   2.782
   90        1.006   1.395   0.378   2.779
   91        1.005   1.384   0.373   2.761
   92        1.007   1.391   0.376   2.774
   93        1.008   1.402   0.381   2.792
   94        1.014   1.416   0.395   2.826
   95        1.013   1.406   0.393   2.812
   96        1.003   1.371   0.367   2.741
   97        1.003   1.341   0.361   2.705
   98        1.010   1.323   0.415   2.747
   99        1.002   1.370   0.368   2.741
  100        1.007   1.391   0.377   2.774
  101        1.016   1.396   0.382   2.794
  102        1.006   1.393   0.378   2.777
  103        1.006   1.389   0.375   2.770
  104        1.009   1.407   0.384   2.800
  105        1.005   1.382   0.372   2.760
  106        1.003   1.371   0.367   2.742
  107        1.007   1.390   0.377   2.774
  108        1.008   1.398   0.379   2.785
  109        1.010   1.382   0.377   2.770
  110        1.007   1.390   0.384   2.781
  111        1.005   1.382   0.372   2.759
  112        1.005   1.380   0.382   2.767
  113        1.003   1.325   0.362   2.690
  114        1.009   1.397   0.377   2.783
  115        1.005   1.383   0.374   2.763
  116        1.025   1.372   0.375   2.772
  117        1.003   1.380   0.372   2.756
  118        1.006   1.391   0.377   2.773
  119        1.009   1.403   0.382   2.794
  120        1.007   1.392   0.376   2.775
  121        1.004   1.375   0.369   2.748
  122        1.006   1.390   0.376   2.771
  123        1.007   1.393   0.377   2.776
  124        1.004   1.377   0.370   2.751
  125        1.005   1.390   0.377   2.772
  126        1.007   1.395   0.378   2.779
  127        1.006   1.388   0.375   2.769
  128        1.005   1.384   0.374   2.764
  129        1.005   1.384   0.373   2.763
  130        1.007   1.394   0.378   2.779
  131        1.008   1.397   0.380   2.785
  132        1.002   1.366   0.365   2.734
  133        1.006   1.391   0.377   2.774
  134        1.010   1.408   0.384   2.802
  135        1.004   1.377   0.370   2.751
  136        1.004   1.381   0.371   2.757
  137        1.009   1.407   0.383   2.799
  138        1.004   1.379   0.371   2.754
  139        1.005   1.386   0.373   2.764
  140        1.005   1.390   0.377   2.772
  141        1.006   1.391   0.376   2.773
  142        1.006   1.390   0.376   2.772
  143        1.004   1.382   0.372   2.758
  144        1.007   1.394   0.377   2.777
  145        1.005   1.383   0.372   2.760
  146        1.008   1.399   0.380   2.786
  147        1.006   1.389   0.376   2.771
  148        1.004   1.378   0.370   2.751
  149        1.005   1.388   0.375   2.768
  150        1.005   1.386   0.374   2.765
  151        1.239   2.453   0.000   3.692
  152        1.239   2.453   0.000   3.692
  153        1.239   2.449   0.000   3.688
  154        1.239   2.458   0.000   3.698
  155        1.239   2.444   0.000   3.683
  156        1.240   2.449   0.000   3.689
  157        1.239   2.457   0.000   3.696
  158        1.240   2.451   0.000   3.690
  159        1.240   2.453   0.000   3.692
  160        1.239   2.448   0.000   3.688
  161        1.239   2.458   0.000   3.697
  162        1.240   2.448   0.000   3.687
  163        1.240   2.446   0.000   3.686
  164        1.239   2.459   0.000   3.697
  165        1.239   2.455   0.000   3.694
  166        1.240   2.454   0.000   3.694
  167        1.239   2.455   0.000   3.693
  168        1.240   2.450   0.000   3.690
  169        1.242   2.443   0.000   3.685
  170        1.246   2.448   0.000   3.695
  171        1.240   2.444   0.000   3.684
  172        1.240   2.446   0.000   3.686
  173        1.253   2.420   0.000   3.673
  174        1.241   2.459   0.000   3.700
  175        1.240   2.448   0.000   3.688
  176        1.243   2.458   0.000   3.701
  177        1.241   2.438   0.000   3.679
  178        1.240   2.451   0.000   3.690
  179        1.239   2.453   0.000   3.693
  180        1.240   2.449   0.000   3.689
  181        1.241   2.446   0.000   3.687
  182        1.239   2.455   0.000   3.694
  183        1.240   2.456   0.000   3.695
  184        1.240   2.453   0.000   3.693
  185        1.249   2.433   0.000   3.682
  186        1.241   2.438   0.000   3.679
  187        1.242   2.443   0.000   3.684
  188        1.259   2.398   0.000   3.657
  189        1.242   2.464   0.000   3.706
  190        1.239   2.454   0.000   3.693
  191        1.246   2.431   0.000   3.677
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.689
  194        1.240   2.453   0.000   3.692
  195        1.240   2.450   0.000   3.690
  196        1.240   2.445   0.000   3.685
  197        1.239   2.447   0.000   3.686
  198        1.239   2.452   0.000   3.692
  199        1.240   2.449   0.000   3.689
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.241   2.447   0.000   3.688
  203        1.240   2.449   0.000   3.689
  204        1.240   2.443   0.000   3.683
  205        1.239   2.455   0.000   3.695
  206        1.244   2.463   0.000   3.707
  207        1.240   2.440   0.000   3.680
  208        1.239   2.452   0.000   3.691
  209        1.240   2.452   0.000   3.692
  210        1.240   2.449   0.000   3.688
  211        1.239   2.446   0.000   3.685
  212        1.239   2.452   0.000   3.692
  213        1.239   2.448   0.000   3.688
  214        1.239   2.452   0.000   3.692
  215        1.239   2.454   0.000   3.693
  216        1.239   2.450   0.000   3.689
  217        1.240   2.449   0.000   3.688
  218        1.240   2.454   0.000   3.694
  219        1.240   2.452   0.000   3.691
  220        1.240   2.447   0.000   3.687
  221        1.239   2.458   0.000   3.697
  222        1.239   2.452   0.000   3.692
  223        1.239   2.450   0.000   3.690
  224        1.239   2.460   0.000   3.700
  225        1.239   2.452   0.000   3.692
  226        1.242   2.450   0.000   3.692
  227        1.239   2.450   0.000   3.689
  228        1.239   2.452   0.000   3.691
  229        1.242   2.461   0.000   3.703
  230        1.239   2.445   0.000   3.684
  231        1.240   2.446   0.000   3.686
  232        1.241   2.457   0.000   3.698
  233        1.240   2.453   0.000   3.693
  234        1.239   2.456   0.000   3.695
  235        1.240   2.457   0.000   3.697
  236        1.241   2.444   0.000   3.684
  237        1.239   2.451   0.000   3.691
  238        1.239   2.452   0.000   3.691
  239        1.240   2.452   0.000   3.691
  240        1.239   2.453   0.000   3.692
  241        1.239   2.454   0.000   3.693
  242        1.240   2.446   0.000   3.686
  243        1.239   2.457   0.000   3.696
  244        1.251   2.438   0.000   3.688
  245        1.244   2.446   0.000   3.689
  246        1.240   2.444   0.000   3.683
  247        1.248   2.410   0.000   3.658
  248        1.249   2.436   0.000   3.686
  249        1.240   2.450   0.000   3.690
  250        1.240   2.454   0.000   3.695
  251        1.255   2.397   0.000   3.651
  252        1.239   2.452   0.000   3.691
  253        1.239   2.454   0.000   3.694
  254        1.241   2.440   0.000   3.681
  255        1.239   2.449   0.000   3.689
  256        1.242   2.449   0.000   3.691
  257        1.240   2.453   0.000   3.692
  258        1.239   2.456   0.000   3.696
  259        1.255   2.416   0.000   3.672
  260        1.243   2.454   0.000   3.697
  261        1.240   2.447   0.000   3.686
  262        1.245   2.437   0.000   3.683
  263        1.249   2.445   0.000   3.694
  264        1.240   2.451   0.000   3.691
  265        1.244   2.455   0.000   3.699
  266        1.254   2.400   0.000   3.654
  267        1.239   2.444   0.000   3.683
  268        1.241   2.459   0.000   3.699
  269        1.241   2.455   0.000   3.695
  270        1.239   2.455   0.000   3.694
  271        1.240   2.453   0.000   3.692
  272        1.239   2.458   0.000   3.697
  273        1.239   2.453   0.000   3.693
  274        1.242   2.448   0.000   3.690
  275        1.239   2.455   0.000   3.695
  276        1.239   2.452   0.000   3.692
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.691
  279        1.240   2.446   0.000   3.685
  280        1.242   2.456   0.000   3.698
  281        1.240   2.447   0.000   3.688
  282        1.240   2.443   0.000   3.683
  283        1.240   2.457   0.000   3.697
  284        1.240   2.445   0.000   3.685
  285        1.239   2.447   0.000   3.687
  286        1.240   2.454   0.000   3.693
  287        1.240   2.448   0.000   3.687
  288        1.239   2.449   0.000   3.689
  289        1.240   2.457   0.000   3.697
  290        1.240   2.453   0.000   3.692
  291        1.239   2.455   0.000   3.695
  292        1.239   2.460   0.000   3.699
  293        1.239   2.455   0.000   3.695
  294        1.239   2.455   0.000   3.694
  295        1.239   2.455   0.000   3.694
  296        1.239   2.450   0.000   3.689
  297        1.239   2.449   0.000   3.688
  298        1.240   2.457   0.000   3.696
  299        1.240   2.453   0.000   3.692
  300        1.239   2.449   0.000   3.689
--------------------------------------------------
tot        337.227 575.422  56.465 969.113



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000  -0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -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      0.1364
    FORLOC:  cpu time      0.0632: real time      0.0682
    FORNL :  cpu time      1.8457: real time      1.8561
    FORCOR:  cpu time      1.1607: real time      1.1639
    FORHAR:  cpu time      0.0703: real time      0.0705
    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  =     -1810.93843020 eV

  energy  without entropy=    -1810.93843020  energy(sigma->0) =    -1810.93843020
 
 d Force = 0.3179158E-02[ 0.480E-03, 0.588E-02]  d Energy = 0.3296595E-02-0.117E-03
 d Force =-0.4583750E+00[-0.466E+00,-0.451E+00]  d Ewald  =-0.4583743E+00-0.653E-06


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


    POTLOK:  cpu time      1.1509: real time      1.1546


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.080302    0.202157
  FORCE total and by dimension    3.501457    0.701319
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0607: real time      0.0677
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135844.35 KBytes
  max/ min on nodes  :       6984.34       4306.18

    ORTHCH:  cpu time      0.7182: real time      0.7223
     LOOP+:  cpu time     30.5465: real time     30.7436


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


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0000: real time      1.0025
     EDDAV:  cpu time      5.9743: real time      6.0178
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1427: real time      0.1435
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.2683: real time      7.3162

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2009924E+00  (-0.1169369E+02)
 number of electron    1199.9999944 magnetization       0.0000000
 augmentation part      -31.8479267 magnetization       0.0001455

  free energy =  -0.181113948672E+04  energy without entropy=  -0.181113948672E+04


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




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


    POTLOK:  cpu time      0.1682: real time      0.1691
    SETDIJ:  cpu time      0.9934: real time      0.9959
    EDDIAG:  cpu time      0.7421: real time      0.7467
  RMM-DIIS:  cpu time      3.4666: real time      3.4957
    ORTHCH:  cpu time      0.1591: real time      0.1601
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1355: real time      0.1361
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6693: real time      5.7079

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1389726E+00  (-0.1863656E+00)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8407488 magnetization       0.0000967

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0281
  1.0281

  free energy =  -0.181127845931E+04  energy without entropy=  -0.181127845930E+04


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




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


    POTLOK:  cpu time      0.1477: real time      0.1487
    SETDIJ:  cpu time      0.9986: real time      1.0012
    EDDIAG:  cpu time      0.7368: real time      0.7414
  RMM-DIIS:  cpu time      3.6830: real time      3.7141
    ORTHCH:  cpu time      0.1580: real time      0.1590
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1405: real time      0.1411
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8690: real time      5.9099

 eigenvalue-minimisations  :  3524
 total energy-change (2. order) :-0.9584264E-02  (-0.2531427E-01)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8418388 magnetization       0.0000613

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2497
  1.2497  1.2497

  free energy =  -0.181128804357E+04  energy without entropy=  -0.181128804356E+04


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




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


    POTLOK:  cpu time      0.1500: real time      0.1509
    SETDIJ:  cpu time      0.9999: real time      1.0025
    EDDIAG:  cpu time      0.7436: real time      0.7483
  RMM-DIIS:  cpu time      3.5090: real time      3.5368
    ORTHCH:  cpu time      0.1900: real time      0.1910
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.1383: real time      0.1393
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7365: real time      5.7746

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.6773254E-02  (-0.3934340E-02)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8511246 magnetization       0.0000385

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4527
  2.1584  0.9139  1.2857

  free energy =  -0.181128127031E+04  energy without entropy=  -0.181128127031E+04


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




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


    POTLOK:  cpu time      0.1609: real time      0.1657
    SETDIJ:  cpu time      1.0002: real time      1.0028
    EDDIAG:  cpu time      0.7395: real time      0.7441
  RMM-DIIS:  cpu time      3.5515: real time      3.5760
    ORTHCH:  cpu time      0.1660: real time      0.1670
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1372: real time      0.1379
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7595: real time      5.7975

 eigenvalue-minimisations  :  3489
 total energy-change (2. order) :-0.4097752E-04  (-0.1294173E-02)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8545167 magnetization       0.0000122

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4625
  2.1743  1.3985  1.3985  0.8787

  free energy =  -0.181128131129E+04  energy without entropy=  -0.181128131129E+04


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




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


    POTLOK:  cpu time      0.1470: real time      0.1479
    SETDIJ:  cpu time      1.0043: real time      1.0070
    EDDIAG:  cpu time      0.7303: real time      0.7350
  RMM-DIIS:  cpu time      3.6174: real time      3.6483
    ORTHCH:  cpu time      0.1563: real time      0.1572
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1364: real time      0.1371
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7969: real time      5.8376

 eigenvalue-minimisations  :  3475
 total energy-change (2. order) :-0.1990514E-03  (-0.2844771E-03)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8513260 magnetization       0.0000184

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4575
  2.5911  1.5600  1.3154  0.9754  0.8456

  free energy =  -0.181128151034E+04  energy without entropy=  -0.181128151034E+04


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1463: real time      0.1496
    SETDIJ:  cpu time      0.9958: real time      0.9984
    EDDIAG:  cpu time      0.7307: real time      0.7353
  RMM-DIIS:  cpu time      2.4726: real time      2.4893
    ORTHCH:  cpu time      0.1588: real time      0.1597
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5051: real time      4.5332

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.2990352E-04  (-0.3740731E-04)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8513260 magnetization       0.0000184

  free energy =  -0.181128154025E+04  energy without entropy=  -0.181128154024E+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   1.385   0.373   2.763
    3        1.006   1.390   0.376   2.772
    4        1.008   1.399   0.380   2.786
    5        1.006   1.392   0.376   2.774
    6        1.007   1.393   0.377   2.777
    7        1.008   1.402   0.382   2.792
    8        1.007   1.397   0.379   2.783
    9        1.005   1.381   0.371   2.757
   10        1.007   1.396   0.379   2.782
   11        1.004   1.378   0.370   2.752
   12        1.006   1.392   0.376   2.775
   13        1.011   1.412   0.385   2.808
   14        1.007   1.395   0.378   2.780
   15        1.005   1.385   0.373   2.763
   16        1.011   1.404   0.389   2.804
   17        1.005   1.386   0.374   2.765
   18        1.008   1.403   0.382   2.793
   19        1.031   1.409   0.398   2.838
   20        0.997   1.353   0.369   2.719
   21        1.004   1.376   0.370   2.750
   22        1.017   1.388   0.381   2.786
   23        1.019   1.387   0.377   2.784
   24        1.003   1.378   0.371   2.753
   25        1.010   1.407   0.385   2.802
   26        1.003   1.305   0.347   2.655
   27        1.007   1.393   0.377   2.777
   28        1.007   1.392   0.377   2.776
   29        1.006   1.384   0.373   2.763
   30        1.006   1.392   0.377   2.774
   31        1.013   1.401   0.388   2.802
   32        1.008   1.399   0.380   2.786
   33        1.006   1.388   0.374   2.768
   34        1.046   1.381   0.399   2.826
   35        1.000   1.365   0.369   2.734
   36        1.007   1.393   0.376   2.776
   37        1.028   1.382   0.388   2.798
   38        1.033   1.387   0.375   2.795
   39        1.002   1.368   0.367   2.737
   40        1.012   1.409   0.385   2.807
   41        1.013   1.379   0.371   2.762
   42        1.005   1.383   0.373   2.761
   43        1.011   1.406   0.383   2.799
   44        1.008   1.401   0.381   2.790
   45        1.005   1.387   0.374   2.766
   46        1.004   1.382   0.372   2.758
   47        1.007   1.403   0.382   2.792
   48        1.006   1.393   0.377   2.776
   49        1.011   1.389   0.382   2.782
   50        1.007   1.397   0.380   2.784
   51        1.007   1.396   0.378   2.781
   52        1.010   1.404   0.391   2.805
   53        1.006   1.388   0.375   2.769
   54        1.005   1.378   0.369   2.752
   55        1.007   1.392   0.379   2.778
   56        1.002   1.326   0.357   2.685
   57        1.005   1.380   0.371   2.755
   58        1.007   1.397   0.379   2.783
   59        1.007   1.393   0.377   2.777
   60        1.006   1.394   0.378   2.778
   61        1.007   1.397   0.379   2.783
   62        1.006   1.394   0.377   2.777
   63        1.005   1.389   0.375   2.769
   64        1.009   1.397   0.378   2.783
   65        1.004   1.380   0.371   2.754
   66        1.006   1.395   0.378   2.780
   67        1.008   1.400   0.381   2.789
   68        1.007   1.399   0.380   2.786
   69        1.005   1.387   0.374   2.767
   70        1.011   1.414   0.386   2.811
   71        1.005   1.384   0.373   2.762
   72        1.006   1.389   0.375   2.770
   73        1.008   1.403   0.381   2.792
   74        1.004   1.381   0.372   2.757
   75        1.004   1.376   0.369   2.749
   76        1.003   1.374   0.368   2.745
   77        1.006   1.391   0.376   2.773
   78        1.006   1.391   0.376   2.773
   79        1.007   1.397   0.379   2.783
   80        1.005   1.395   0.380   2.780
   81        1.005   1.381   0.371   2.756
   82        1.006   1.390   0.377   2.773
   83        1.001   1.358   0.362   2.720
   84        1.007   1.392   0.376   2.776
   85        1.005   1.389   0.376   2.770
   86        1.008   1.401   0.381   2.790
   87        1.006   1.385   0.373   2.764
   88        1.005   1.387   0.374   2.766
   89        1.008   1.404   0.382   2.794
   90        1.005   1.386   0.374   2.766
   91        1.005   1.384   0.373   2.762
   92        1.008   1.400   0.381   2.788
   93        1.007   1.397   0.379   2.784
   94        1.015   1.415   0.395   2.825
   95        1.008   1.392   0.386   2.786
   96        1.003   1.370   0.366   2.739
   97        1.002   1.327   0.354   2.683
   98        1.006   1.309   0.409   2.724
   99        1.002   1.372   0.369   2.743
  100        1.007   1.393   0.378   2.778
  101        1.015   1.397   0.382   2.793
  102        1.006   1.394   0.378   2.777
  103        1.007   1.397   0.379   2.782
  104        1.009   1.401   0.381   2.790
  105        1.005   1.383   0.373   2.761
  106        1.004   1.378   0.370   2.752
  107        1.007   1.394   0.378   2.780
  108        1.007   1.396   0.378   2.781
  109        1.013   1.398   0.386   2.796
  110        1.007   1.387   0.383   2.778
  111        1.006   1.388   0.375   2.768
  112        1.003   1.370   0.377   2.751
  113        1.005   1.322   0.359   2.687
  114        1.008   1.394   0.376   2.779
  115        1.003   1.375   0.370   2.748
  116        1.024   1.387   0.384   2.795
  117        1.006   1.396   0.379   2.782
  118        1.005   1.385   0.374   2.764
  119        1.006   1.385   0.373   2.765
  120        1.006   1.388   0.375   2.769
  121        1.005   1.382   0.372   2.759
  122        1.005   1.385   0.373   2.763
  123        1.006   1.388   0.375   2.768
  124        1.004   1.377   0.370   2.751
  125        1.005   1.389   0.376   2.771
  126        1.006   1.387   0.374   2.767
  127        1.006   1.387   0.374   2.767
  128        1.005   1.383   0.373   2.761
  129        1.006   1.386   0.374   2.766
  130        1.005   1.386   0.374   2.766
  131        1.010   1.418   0.390   2.818
  132        1.004   1.374   0.369   2.746
  133        1.007   1.395   0.379   2.780
  134        1.011   1.416   0.388   2.815
  135        1.005   1.381   0.372   2.758
  136        1.005   1.388   0.374   2.767
  137        1.007   1.395   0.377   2.780
  138        1.005   1.384   0.373   2.762
  139        1.005   1.388   0.375   2.769
  140        1.005   1.386   0.374   2.765
  141        1.006   1.387   0.374   2.766
  142        1.006   1.392   0.377   2.775
  143        1.005   1.385   0.374   2.763
  144        1.007   1.392   0.376   2.774
  145        1.006   1.389   0.375   2.770
  146        1.007   1.394   0.377   2.778
  147        1.004   1.378   0.370   2.751
  148        1.005   1.388   0.375   2.768
  149        1.008   1.404   0.382   2.794
  150        1.003   1.374   0.368   2.746
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   0.000   3.695
  153        1.239   2.452   0.000   3.691
  154        1.239   2.456   0.000   3.695
  155        1.240   2.447   0.000   3.687
  156        1.240   2.449   0.000   3.689
  157        1.239   2.455   0.000   3.694
  158        1.240   2.449   0.000   3.689
  159        1.240   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.453   0.000   3.692
  162        1.240   2.448   0.000   3.687
  163        1.239   2.449   0.000   3.688
  164        1.239   2.457   0.000   3.696
  165        1.239   2.452   0.000   3.691
  166        1.240   2.452   0.000   3.693
  167        1.239   2.459   0.000   3.698
  168        1.240   2.453   0.000   3.693
  169        1.242   2.443   0.000   3.685
  170        1.246   2.463   0.000   3.708
  171        1.240   2.442   0.000   3.682
  172        1.240   2.446   0.000   3.686
  173        1.253   2.414   0.000   3.668
  174        1.241   2.458   0.000   3.700
  175        1.240   2.452   0.000   3.692
  176        1.243   2.457   0.000   3.699
  177        1.241   2.441   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.458   0.000   3.698
  180        1.239   2.452   0.000   3.692
  181        1.241   2.447   0.000   3.688
  182        1.239   2.455   0.000   3.694
  183        1.240   2.454   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.249   2.429   0.000   3.678
  186        1.241   2.442   0.000   3.683
  187        1.242   2.443   0.000   3.685
  188        1.258   2.401   0.000   3.660
  189        1.242   2.464   0.000   3.706
  190        1.240   2.450   0.000   3.689
  191        1.246   2.435   0.000   3.682
  192        1.240   2.447   0.000   3.687
  193        1.240   2.451   0.000   3.690
  194        1.240   2.450   0.000   3.690
  195        1.240   2.450   0.000   3.689
  196        1.239   2.448   0.000   3.687
  197        1.239   2.449   0.000   3.688
  198        1.239   2.452   0.000   3.691
  199        1.240   2.448   0.000   3.689
  200        1.239   2.455   0.000   3.694
  201        1.240   2.452   0.000   3.692
  202        1.241   2.444   0.000   3.685
  203        1.240   2.448   0.000   3.688
  204        1.240   2.447   0.000   3.687
  205        1.239   2.451   0.000   3.691
  206        1.244   2.464   0.000   3.708
  207        1.240   2.441   0.000   3.681
  208        1.239   2.454   0.000   3.693
  209        1.240   2.446   0.000   3.686
  210        1.240   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   3.690
  214        1.239   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.447   0.000   3.686
  217        1.239   2.452   0.000   3.691
  218        1.239   2.453   0.000   3.692
  219        1.239   2.454   0.000   3.694
  220        1.239   2.450   0.000   3.690
  221        1.239   2.459   0.000   3.698
  222        1.240   2.449   0.000   3.688
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.698
  225        1.239   2.450   0.000   3.689
  226        1.242   2.454   0.000   3.696
  227        1.239   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.461   0.000   3.703
  230        1.239   2.450   0.000   3.690
  231        1.240   2.448   0.000   3.688
  232        1.240   2.454   0.000   3.695
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.692
  235        1.239   2.455   0.000   3.694
  236        1.240   2.448   0.000   3.688
  237        1.239   2.448   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.240   2.453   0.000   3.693
  240        1.239   2.454   0.000   3.693
  241        1.239   2.454   0.000   3.693
  242        1.240   2.448   0.000   3.687
  243        1.239   2.454   0.000   3.693
  244        1.251   2.435   0.000   3.686
  245        1.243   2.445   0.000   3.688
  246        1.240   2.445   0.000   3.685
  247        1.249   2.412   0.000   3.660
  248        1.249   2.435   0.000   3.684
  249        1.240   2.451   0.000   3.691
  250        1.240   2.457   0.000   3.697
  251        1.254   2.395   0.000   3.649
  252        1.239   2.453   0.000   3.692
  253        1.239   2.456   0.000   3.695
  254        1.241   2.442   0.000   3.683
  255        1.239   2.449   0.000   3.689
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.694
  258        1.239   2.453   0.000   3.692
  259        1.252   2.422   0.000   3.674
  260        1.243   2.451   0.000   3.694
  261        1.239   2.448   0.000   3.687
  262        1.245   2.439   0.000   3.683
  263        1.249   2.441   0.000   3.690
  264        1.240   2.453   0.000   3.692
  265        1.244   2.453   0.000   3.697
  266        1.254   2.401   0.000   3.655
  267        1.239   2.449   0.000   3.689
  268        1.241   2.458   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.457   0.000   3.697
  272        1.239   2.455   0.000   3.694
  273        1.239   2.452   0.000   3.692
  274        1.243   2.447   0.000   3.690
  275        1.239   2.455   0.000   3.694
  276        1.239   2.455   0.000   3.694
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.691
  279        1.240   2.447   0.000   3.687
  280        1.242   2.455   0.000   3.697
  281        1.240   2.447   0.000   3.687
  282        1.240   2.444   0.000   3.683
  283        1.240   2.456   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.455   0.000   3.694
  290        1.239   2.454   0.000   3.694
  291        1.239   2.452   0.000   3.692
  292        1.239   2.459   0.000   3.698
  293        1.239   2.453   0.000   3.693
  294        1.239   2.452   0.000   3.691
  295        1.239   2.453   0.000   3.692
  296        1.239   2.451   0.000   3.690
  297        1.239   2.452   0.000   3.692
  298        1.240   2.456   0.000   3.695
  299        1.240   2.452   0.000   3.692
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.205 575.494  56.482 969.181



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000  -0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1357: real time      0.1363
    FORLOC:  cpu time      0.0672: real time      0.0674
    FORNL :  cpu time      1.8041: real time      1.8143
    FORCOR:  cpu time      1.1615: real time      1.1650
    FORHAR:  cpu time      0.0701: real time      0.0703
    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  =     -1811.28154025 eV

  energy  without entropy=    -1811.28154024  energy(sigma->0) =    -1811.28154024
 
 d Force = 0.3408669E+00[ 0.504E-01, 0.631E+00]  d Energy = 0.3431100E+00-0.224E-02
 d Force =-0.2948067E+01[-0.378E+01,-0.212E+01]  d Ewald  =-0.2947873E+01-0.194E-03


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


    POTLOK:  cpu time      1.1482: real time      1.1519


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.549302    0.138828
  FORCE total and by dimension    2.404571    0.428357
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.343110  1 .order   -0.340867   -0.631312   -0.050422
  (g-gl).g = 0.589E+00      g.g   = 0.591E+00  gl.gl    = 0.106E+01
 g(Force)  = 0.591E+00   g(Stress)= 0.000E+00 ortho     = 0.615E-02
 gamma     =   0.55530
 trial     =   1.06124
 opt step  =   1.15110  (harmonic =   1.15336) maximal distance =0.03790843
 next E    = -1811.283676   (d E  =  -0.34525)


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


    WAVPRE:  cpu time      0.0682: real time      0.0771
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135844.15 KBytes
  max/ min on nodes  :       6984.73       4306.42

    ORTHCH:  cpu time      0.7250: real time      0.7295
     LOOP+:  cpu time     45.8331: real time     46.1576


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


    POTLOK:  cpu time      0.1465: real time      0.1475
    SETDIJ:  cpu time      0.9975: real time      1.0002
     EDDAV:  cpu time      7.0539: real time      7.1006
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1480: real time      0.1491
    MIXING:  cpu time      0.0136: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time      8.3603: real time      8.4125

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.1388814E-02  (-0.8437628E-01)
 number of electron    1199.9999943 magnetization      -0.0000000
 augmentation part      -31.8506015 magnetization       0.0000095

  free energy =  -0.181128289916E+04  energy without entropy=  -0.181128289915E+04


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




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


    POTLOK:  cpu time      0.1566: real time      0.1575
    SETDIJ:  cpu time      1.0159: real time      1.0232
    EDDIAG:  cpu time      0.7842: real time      0.7888
  RMM-DIIS:  cpu time      3.4773: real time      3.5060
    ORTHCH:  cpu time      0.1582: real time      0.1590
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1352: real time      0.1358
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7315: real time      5.7745

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1028068E-02  (-0.1374060E-02)
 number of electron    1199.9999943 magnetization      -0.0000000
 augmentation part      -31.8510476 magnetization       0.0000032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0229
  1.0229

  free energy =  -0.181128392723E+04  energy without entropy=  -0.181128392722E+04


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




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


    POTLOK:  cpu time      0.1612: real time      0.1630
    SETDIJ:  cpu time      0.9917: real time      0.9944
    EDDIAG:  cpu time      0.7342: real time      0.7388
  RMM-DIIS:  cpu time      3.2115: real time      3.2359
    ORTHCH:  cpu time      0.1744: real time      0.1753
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.2737: real time      5.3082

 eigenvalue-minimisations  :  3073
 total energy-change (2. order) :-0.8309021E-04  (-0.1959488E-03)
 number of electron    1199.9999943 magnetization      -0.0000000
 augmentation part      -31.8510476 magnetization       0.0000032

  free energy =  -0.181128401032E+04  energy without entropy=  -0.181128401031E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.376   2.771
    2        1.005   1.384   0.373   2.762
    3        1.006   1.391   0.376   2.773
    4        1.008   1.399   0.380   2.786
    5        1.007   1.392   0.377   2.775
    6        1.006   1.393   0.377   2.776
    7        1.008   1.403   0.382   2.793
    8        1.007   1.398   0.379   2.785
    9        1.004   1.380   0.371   2.755
   10        1.007   1.396   0.378   2.782
   11        1.004   1.378   0.371   2.752
   12        1.006   1.392   0.377   2.775
   13        1.011   1.412   0.385   2.809
   14        1.007   1.395   0.378   2.780
   15        1.005   1.385   0.373   2.764
   16        1.011   1.403   0.389   2.803
   17        1.005   1.385   0.373   2.764
   18        1.008   1.403   0.382   2.794
   19        1.031   1.409   0.398   2.838
   20        0.997   1.352   0.368   2.718
   21        1.004   1.376   0.370   2.750
   22        1.017   1.388   0.381   2.786
   23        1.019   1.387   0.377   2.782
   24        1.003   1.379   0.372   2.754
   25        1.011   1.407   0.385   2.803
   26        1.003   1.305   0.347   2.656
   27        1.007   1.394   0.377   2.778
   28        1.007   1.392   0.377   2.776
   29        1.006   1.385   0.373   2.764
   30        1.006   1.392   0.377   2.775
   31        1.014   1.402   0.389   2.804
   32        1.008   1.399   0.380   2.786
   33        1.006   1.387   0.374   2.767
   34        1.046   1.383   0.400   2.829
   35        1.000   1.365   0.369   2.735
   36        1.007   1.393   0.376   2.776
   37        1.028   1.383   0.388   2.799
   38        1.033   1.386   0.374   2.793
   39        1.002   1.369   0.367   2.738
   40        1.012   1.409   0.385   2.806
   41        1.013   1.379   0.371   2.762
   42        1.005   1.383   0.373   2.760
   43        1.011   1.406   0.383   2.799
   44        1.008   1.402   0.381   2.792
   45        1.005   1.386   0.374   2.765
   46        1.005   1.382   0.373   2.759
   47        1.007   1.404   0.383   2.794
   48        1.006   1.393   0.377   2.776
   49        1.011   1.388   0.382   2.782
   50        1.007   1.398   0.380   2.784
   51        1.007   1.396   0.379   2.782
   52        1.010   1.404   0.391   2.804
   53        1.006   1.387   0.375   2.767
   54        1.005   1.377   0.369   2.751
   55        1.008   1.393   0.379   2.779
   56        1.002   1.326   0.357   2.685
   57        1.005   1.380   0.371   2.755
   58        1.007   1.397   0.379   2.783
   59        1.007   1.393   0.377   2.777
   60        1.006   1.394   0.378   2.777
   61        1.007   1.397   0.379   2.783
   62        1.006   1.395   0.378   2.779
   63        1.005   1.389   0.375   2.770
   64        1.009   1.396   0.378   2.782
   65        1.004   1.379   0.370   2.753
   66        1.006   1.395   0.378   2.779
   67        1.008   1.401   0.382   2.791
   68        1.007   1.400   0.380   2.787
   69        1.005   1.387   0.374   2.767
   70        1.011   1.414   0.386   2.811
   71        1.005   1.385   0.373   2.763
   72        1.006   1.390   0.376   2.772
   73        1.008   1.403   0.382   2.793
   74        1.004   1.381   0.372   2.757
   75        1.004   1.375   0.369   2.747
   76        1.003   1.373   0.368   2.745
   77        1.006   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.774
   79        1.007   1.396   0.379   2.782
   80        1.005   1.394   0.379   2.778
   81        1.005   1.381   0.371   2.756
   82        1.006   1.390   0.377   2.772
   83        1.001   1.358   0.362   2.720
   84        1.007   1.392   0.376   2.775
   85        1.006   1.390   0.376   2.771
   86        1.008   1.401   0.381   2.789
   87        1.006   1.385   0.373   2.764
   88        1.005   1.387   0.374   2.767
   89        1.008   1.405   0.383   2.795
   90        1.005   1.386   0.374   2.764
   91        1.005   1.385   0.373   2.762
   92        1.008   1.400   0.381   2.789
   93        1.007   1.397   0.379   2.783
   94        1.015   1.415   0.395   2.824
   95        1.008   1.391   0.386   2.784
   96        1.003   1.370   0.366   2.739
   97        1.002   1.326   0.354   2.681
   98        1.006   1.308   0.409   2.722
   99        1.002   1.372   0.369   2.744
  100        1.007   1.393   0.378   2.779
  101        1.014   1.397   0.382   2.793
  102        1.006   1.394   0.378   2.777
  103        1.007   1.397   0.379   2.783
  104        1.008   1.400   0.381   2.789
  105        1.005   1.383   0.373   2.761
  106        1.004   1.378   0.370   2.753
  107        1.007   1.394   0.378   2.780
  108        1.007   1.396   0.378   2.781
  109        1.013   1.399   0.386   2.799
  110        1.007   1.387   0.383   2.777
  111        1.006   1.389   0.375   2.769
  112        1.003   1.369   0.377   2.749
  113        1.006   1.322   0.359   2.687
  114        1.008   1.394   0.376   2.778
  115        1.003   1.374   0.370   2.747
  116        1.024   1.389   0.384   2.797
  117        1.006   1.398   0.380   2.784
  118        1.005   1.385   0.374   2.763
  119        1.006   1.384   0.372   2.762
  120        1.006   1.388   0.375   2.769
  121        1.005   1.383   0.372   2.760
  122        1.005   1.384   0.373   2.762
  123        1.005   1.388   0.374   2.767
  124        1.004   1.377   0.370   2.751
  125        1.005   1.389   0.376   2.771
  126        1.005   1.387   0.374   2.766
  127        1.005   1.387   0.374   2.767
  128        1.005   1.382   0.373   2.760
  129        1.006   1.386   0.374   2.766
  130        1.005   1.385   0.374   2.765
  131        1.011   1.420   0.391   2.821
  132        1.004   1.375   0.369   2.747
  133        1.007   1.395   0.379   2.781
  134        1.011   1.417   0.388   2.816
  135        1.005   1.382   0.372   2.758
  136        1.005   1.388   0.375   2.768
  137        1.007   1.394   0.377   2.778
  138        1.005   1.385   0.373   2.763
  139        1.005   1.389   0.375   2.769
  140        1.005   1.386   0.374   2.765
  141        1.006   1.386   0.374   2.766
  142        1.006   1.393   0.377   2.776
  143        1.005   1.385   0.374   2.764
  144        1.006   1.392   0.376   2.774
  145        1.006   1.390   0.375   2.771
  146        1.007   1.394   0.377   2.777
  147        1.004   1.377   0.369   2.750
  148        1.005   1.389   0.375   2.769
  149        1.008   1.405   0.383   2.796
  150        1.003   1.373   0.368   2.744
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   0.000   3.695
  153        1.239   2.452   0.000   3.692
  154        1.239   2.456   0.000   3.695
  155        1.240   2.448   0.000   3.687
  156        1.240   2.449   0.000   3.689
  157        1.239   2.455   0.000   3.694
  158        1.240   2.449   0.000   3.689
  159        1.240   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.691
  161        1.239   2.452   0.000   3.692
  162        1.240   2.448   0.000   3.687
  163        1.239   2.449   0.000   3.689
  164        1.239   2.457   0.000   3.696
  165        1.239   2.451   0.000   3.691
  166        1.240   2.452   0.000   3.693
  167        1.239   2.460   0.000   3.698
  168        1.240   2.453   0.000   3.693
  169        1.242   2.443   0.000   3.685
  170        1.246   2.464   0.000   3.710
  171        1.240   2.442   0.000   3.682
  172        1.241   2.445   0.000   3.686
  173        1.253   2.414   0.000   3.667
  174        1.241   2.458   0.000   3.700
  175        1.240   2.452   0.000   3.692
  176        1.243   2.456   0.000   3.699
  177        1.241   2.441   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.459   0.000   3.698
  180        1.239   2.452   0.000   3.692
  181        1.241   2.447   0.000   3.688
  182        1.239   2.455   0.000   3.694
  183        1.240   2.454   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.249   2.429   0.000   3.678
  186        1.241   2.442   0.000   3.683
  187        1.242   2.443   0.000   3.685
  188        1.258   2.402   0.000   3.660
  189        1.242   2.464   0.000   3.706
  190        1.240   2.449   0.000   3.689
  191        1.246   2.436   0.000   3.682
  192        1.240   2.446   0.000   3.687
  193        1.240   2.451   0.000   3.691
  194        1.240   2.450   0.000   3.690
  195        1.240   2.449   0.000   3.689
  196        1.239   2.448   0.000   3.688
  197        1.239   2.449   0.000   3.688
  198        1.239   2.452   0.000   3.691
  199        1.240   2.448   0.000   3.689
  200        1.239   2.455   0.000   3.694
  201        1.240   2.452   0.000   3.692
  202        1.241   2.444   0.000   3.685
  203        1.240   2.448   0.000   3.688
  204        1.240   2.447   0.000   3.687
  205        1.239   2.451   0.000   3.690
  206        1.244   2.464   0.000   3.708
  207        1.240   2.441   0.000   3.681
  208        1.239   2.454   0.000   3.693
  209        1.240   2.445   0.000   3.685
  210        1.240   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.691
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.447   0.000   3.686
  217        1.239   2.452   0.000   3.691
  218        1.239   2.453   0.000   3.692
  219        1.239   2.455   0.000   3.694
  220        1.239   2.450   0.000   3.690
  221        1.239   2.459   0.000   3.698
  222        1.239   2.449   0.000   3.688
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.449   0.000   3.689
  226        1.242   2.454   0.000   3.696
  227        1.239   2.451   0.000   3.691
  228        1.239   2.454   0.000   3.693
  229        1.242   2.462   0.000   3.703
  230        1.239   2.451   0.000   3.690
  231        1.240   2.448   0.000   3.688
  232        1.240   2.454   0.000   3.694
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.454   0.000   3.694
  236        1.240   2.448   0.000   3.689
  237        1.239   2.448   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.240   2.453   0.000   3.693
  240        1.239   2.454   0.000   3.693
  241        1.239   2.453   0.000   3.693
  242        1.240   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.251   2.434   0.000   3.686
  245        1.243   2.444   0.000   3.688
  246        1.240   2.445   0.000   3.685
  247        1.249   2.412   0.000   3.660
  248        1.249   2.435   0.000   3.684
  249        1.240   2.451   0.000   3.691
  250        1.240   2.457   0.000   3.697
  251        1.254   2.394   0.000   3.649
  252        1.239   2.453   0.000   3.693
  253        1.239   2.456   0.000   3.696
  254        1.241   2.442   0.000   3.683
  255        1.239   2.449   0.000   3.689
  256        1.243   2.450   0.000   3.693
  257        1.239   2.455   0.000   3.694
  258        1.239   2.453   0.000   3.692
  259        1.252   2.422   0.000   3.674
  260        1.243   2.451   0.000   3.694
  261        1.239   2.448   0.000   3.688
  262        1.245   2.439   0.000   3.684
  263        1.249   2.441   0.000   3.690
  264        1.240   2.453   0.000   3.692
  265        1.244   2.453   0.000   3.696
  266        1.253   2.401   0.000   3.655
  267        1.239   2.450   0.000   3.689
  268        1.241   2.457   0.000   3.698
  269        1.240   2.451   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.458   0.000   3.697
  272        1.239   2.455   0.000   3.694
  273        1.239   2.452   0.000   3.692
  274        1.243   2.447   0.000   3.690
  275        1.239   2.455   0.000   3.694
  276        1.239   2.455   0.000   3.694
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.691
  279        1.240   2.447   0.000   3.687
  280        1.242   2.455   0.000   3.697
  281        1.240   2.447   0.000   3.687
  282        1.240   2.444   0.000   3.683
  283        1.240   2.456   0.000   3.695
  284        1.240   2.444   0.000   3.684
  285        1.240   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.455   0.000   3.694
  290        1.239   2.454   0.000   3.694
  291        1.239   2.452   0.000   3.691
  292        1.239   2.459   0.000   3.698
  293        1.239   2.453   0.000   3.692
  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   3.690
  297        1.239   2.453   0.000   3.692
  298        1.240   2.456   0.000   3.695
  299        1.240   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.205 575.500  56.484 969.189



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1377: real time      0.1382
    FORLOC:  cpu time      0.0679: real time      0.0681
    FORNL :  cpu time      1.7996: real time      1.8101
    FORCOR:  cpu time      1.1596: real time      1.1629
    FORHAR:  cpu time      0.0704: real time      0.0705
    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  =     -1811.28401032 eV

  energy  without entropy=    -1811.28401031  energy(sigma->0) =    -1811.28401031
 
 d Force = 0.2224637E-02[ 0.180E-03, 0.427E-02]  d Energy = 0.2470069E-02-0.245E-03
 d Force =-0.3256934E+00[-0.332E+00,-0.320E+00]  d Ewald  =-0.3256936E+00 0.182E-06


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


    POTLOK:  cpu time      1.1463: real time      1.1510


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.652512    0.149049
  FORCE total and by dimension    2.581609    0.524725
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6826: real time     11.0413
    FEWALD:  cpu time      0.0090: real time      0.0091

 real space projection operators:
  total allocation   :     135844.06 KBytes
  max/ min on nodes  :       6984.05       4305.03

    ORTHCH:  cpu time      0.7268: real time      0.7314
     LOOP+:  cpu time     35.1985: real time     35.7222


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


    POTLOK:  cpu time      0.1785: real time      0.1795
    SETDIJ:  cpu time      0.9995: real time      1.0023
     EDDAV:  cpu time      5.9475: real time      6.0313
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1434: real time      0.1442
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2732: real time      7.3616

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.1039735E+00  (-0.7131050E+01)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8404596 magnetization       0.0000298

  free energy =  -0.181138790071E+04  energy without entropy=  -0.181138790070E+04


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




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


    POTLOK:  cpu time      0.1672: real time      0.1881
    SETDIJ:  cpu time      0.9938: real time      0.9965
    EDDIAG:  cpu time      0.7361: real time      0.7412
  RMM-DIIS:  cpu time      3.4742: real time      3.4982
    ORTHCH:  cpu time      0.1579: real time      0.1588
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1345: real time      0.1352
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6675: real time      5.7216

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.8531163E-01  (-0.1125802E+00)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8364384 magnetization      -0.0000103

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0235
  1.0235

  free energy =  -0.181147321234E+04  energy without entropy=  -0.181147321231E+04


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




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


    POTLOK:  cpu time      0.1459: real time      0.1481
    SETDIJ:  cpu time      0.9995: real time      1.0026
    EDDIAG:  cpu time      0.7445: real time      0.7492
  RMM-DIIS:  cpu time      3.6329: real time      3.6580
    ORTHCH:  cpu time      0.1583: real time      0.1592
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1384: real time      0.1391
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8242: real time      5.8609

 eigenvalue-minimisations  :  3538
 total energy-change (2. order) :-0.6985390E-02  (-0.1570311E-01)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8374039 magnetization      -0.0000151

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2428
  1.2428  1.2428

  free energy =  -0.181148019773E+04  energy without entropy=  -0.181148019771E+04


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




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


    POTLOK:  cpu time      0.1481: real time      0.1490
    SETDIJ:  cpu time      0.9882: real time      0.9908
    EDDIAG:  cpu time      0.7484: real time      0.7531
  RMM-DIIS:  cpu time      3.4584: real time      3.4825
    ORTHCH:  cpu time      0.1596: real time      0.1605
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1844: real time      0.1854
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6914: real time      5.7255

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3793570E-02  (-0.2267673E-02)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8434675 magnetization      -0.0000132

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4487
  2.1347  0.9198  1.2916

  free energy =  -0.181147640416E+04  energy without entropy=  -0.181147640415E+04


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




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


    POTLOK:  cpu time      0.1595: real time      0.1613
    SETDIJ:  cpu time      0.9951: real time      0.9978
    EDDIAG:  cpu time      0.8384: real time      1.3980
  RMM-DIIS:  cpu time      3.5828: real time      3.6076
    ORTHCH:  cpu time      0.1581: real time      0.1589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1375: real time      0.1380
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8752: real time      6.4656

 eigenvalue-minimisations  :  3473
 total energy-change (2. order) :-0.1879129E-04  (-0.7287211E-03)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8456928 magnetization      -0.0000218

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4610
  2.1672  0.8786  1.3990  1.3990

  free energy =  -0.181147642295E+04  energy without entropy=  -0.181147642294E+04


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




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


    POTLOK:  cpu time      0.1474: real time      0.1484
    SETDIJ:  cpu time      0.9963: real time      0.9988
    EDDIAG:  cpu time      0.7774: real time      0.8147
  RMM-DIIS:  cpu time      3.2958: real time      3.3309
    ORTHCH:  cpu time      0.1621: real time      0.1630
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.3800: real time      5.4568

 eigenvalue-minimisations  :  3089
 total energy-change (2. order) :-0.1245294E-03  (-0.1647691E-03)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8456928 magnetization      -0.0000218

  free energy =  -0.181147654748E+04  energy without entropy=  -0.181147654747E+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        1.004   1.380   0.371   2.755
    3        1.006   1.393   0.377   2.776
    4        1.008   1.401   0.381   2.789
    5        1.007   1.395   0.378   2.780
    6        1.006   1.389   0.375   2.770
    7        1.007   1.397   0.380   2.784
    8        1.007   1.396   0.379   2.782
    9        1.005   1.383   0.372   2.760
   10        1.007   1.391   0.376   2.774
   11        1.004   1.381   0.372   2.757
   12        1.006   1.392   0.376   2.774
   13        1.011   1.411   0.385   2.807
   14        1.006   1.391   0.376   2.774
   15        1.006   1.389   0.375   2.769
   16        1.012   1.407   0.391   2.809
   17        1.005   1.384   0.373   2.762
   18        1.007   1.395   0.378   2.780
   19        1.033   1.414   0.401   2.848
   20        0.998   1.359   0.372   2.729
   21        1.005   1.381   0.372   2.757
   22        1.016   1.385   0.379   2.780
   23        1.020   1.389   0.378   2.787
   24        1.002   1.369   0.367   2.739
   25        1.011   1.409   0.386   2.805
   26        1.002   1.309   0.349   2.660
   27        1.007   1.395   0.378   2.780
   28        1.009   1.400   0.381   2.790
   29        1.006   1.389   0.375   2.771
   30        1.006   1.390   0.376   2.772
   31        1.013   1.402   0.389   2.804
   32        1.007   1.397   0.379   2.784
   33        1.006   1.385   0.373   2.764
   34        1.040   1.384   0.402   2.826
   35        0.999   1.360   0.367   2.725
   36        1.008   1.395   0.377   2.780
   37        1.030   1.384   0.389   2.803
   38        1.032   1.384   0.374   2.790
   39        1.002   1.371   0.369   2.742
   40        1.012   1.411   0.386   2.810
   41        1.012   1.375   0.369   2.755
   42        1.005   1.387   0.375   2.768
   43        1.010   1.405   0.382   2.798
   44        1.008   1.399   0.380   2.787
   45        1.005   1.386   0.374   2.765
   46        1.005   1.385   0.374   2.765
   47        1.007   1.398   0.379   2.784
   48        1.006   1.390   0.375   2.771
   49        1.013   1.400   0.388   2.802
   50        1.006   1.395   0.378   2.779
   51        1.006   1.389   0.375   2.771
   52        1.009   1.398   0.387   2.794
   53        1.005   1.386   0.374   2.765
   54        1.005   1.383   0.372   2.760
   55        1.009   1.401   0.383   2.793
   56        1.001   1.324   0.356   2.682
   57        1.006   1.387   0.374   2.767
   58        1.006   1.389   0.375   2.770
   59        1.006   1.390   0.376   2.772
   60        1.006   1.388   0.375   2.769
   61        1.006   1.394   0.377   2.777
   62        1.007   1.398   0.379   2.785
   63        1.006   1.389   0.375   2.770
   64        1.009   1.400   0.379   2.789
   65        1.005   1.385   0.374   2.764
   66        1.004   1.382   0.372   2.758
   67        1.007   1.399   0.381   2.787
   68        1.007   1.400   0.380   2.787
   69        1.005   1.387   0.374   2.766
   70        1.011   1.413   0.385   2.809
   71        1.005   1.384   0.373   2.762
   72        1.006   1.389   0.375   2.770
   73        1.008   1.401   0.381   2.790
   74        1.004   1.379   0.371   2.754
   75        1.004   1.380   0.371   2.755
   76        1.004   1.382   0.372   2.758
   77        1.006   1.393   0.378   2.777
   78        1.006   1.393   0.377   2.776
   79        1.006   1.394   0.378   2.779
   80        1.006   1.403   0.384   2.793
   81        1.005   1.383   0.372   2.760
   82        1.006   1.388   0.376   2.770
   83        1.001   1.363   0.365   2.729
   84        1.007   1.394   0.377   2.778
   85        1.006   1.392   0.377   2.775
   86        1.007   1.393   0.377   2.777
   87        1.004   1.377   0.369   2.750
   88        1.006   1.391   0.376   2.774
   89        1.007   1.399   0.380   2.786
   90        1.005   1.385   0.373   2.763
   91        1.005   1.386   0.374   2.765
   92        1.009   1.407   0.384   2.800
   93        1.007   1.394   0.377   2.778
   94        1.012   1.402   0.389   2.803
   95        1.013   1.414   0.397   2.823
   96        1.003   1.376   0.369   2.749
   97        1.001   1.316   0.350   2.667
   98        1.003   1.296   0.405   2.704
   99        1.003   1.377   0.372   2.752
  100        1.007   1.393   0.378   2.778
  101        1.016   1.401   0.384   2.801
  102        1.006   1.397   0.380   2.784
  103        1.007   1.396   0.379   2.782
  104        1.008   1.398   0.380   2.785
  105        1.005   1.383   0.372   2.760
  106        1.005   1.383   0.373   2.761
  107        1.007   1.393   0.378   2.777
  108        1.006   1.390   0.376   2.772
  109        1.012   1.395   0.384   2.791
  110        1.005   1.381   0.379   2.765
  111        1.006   1.390   0.376   2.772
  112        1.002   1.364   0.374   2.740
  113        1.004   1.318   0.356   2.678
  114        1.009   1.400   0.380   2.789
  115        1.003   1.372   0.369   2.744
  116        1.023   1.390   0.386   2.799
  117        1.007   1.403   0.382   2.792
  118        1.005   1.385   0.374   2.764
  119        1.006   1.382   0.372   2.760
  120        1.006   1.386   0.374   2.766
  121        1.006   1.394   0.378   2.778
  122        1.005   1.382   0.372   2.759
  123        1.005   1.385   0.373   2.763
  124        1.005   1.382   0.372   2.759
  125        1.005   1.387   0.375   2.767
  126        1.005   1.386   0.373   2.765
  127        1.006   1.388   0.375   2.769
  128        1.004   1.381   0.373   2.758
  129        1.006   1.390   0.375   2.772
  130        1.004   1.381   0.372   2.757
  131        1.010   1.416   0.389   2.815
  132        1.004   1.378   0.370   2.752
  133        1.006   1.394   0.378   2.778
  134        1.010   1.410   0.385   2.805
  135        1.005   1.380   0.371   2.757
  136        1.006   1.392   0.377   2.775
  137        1.007   1.398   0.379   2.784
  138        1.005   1.387   0.375   2.767
  139        1.005   1.388   0.375   2.768
  140        1.005   1.382   0.372   2.759
  141        1.005   1.386   0.374   2.765
  142        1.005   1.388   0.375   2.769
  143        1.005   1.386   0.374   2.765
  144        1.006   1.390   0.375   2.771
  145        1.006   1.389   0.375   2.770
  146        1.007   1.399   0.379   2.786
  147        1.004   1.379   0.370   2.753
  148        1.005   1.390   0.376   2.771
  149        1.009   1.409   0.384   2.802
  150        1.004   1.380   0.371   2.756
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   0.000   3.695
  153        1.239   2.452   0.000   3.691
  154        1.239   2.455   0.000   3.694
  155        1.239   2.451   0.000   3.690
  156        1.240   2.447   0.000   3.686
  157        1.239   2.453   0.000   3.693
  158        1.240   2.448   0.000   3.688
  159        1.240   2.450   0.000   3.689
  160        1.239   2.455   0.000   3.695
  161        1.239   2.455   0.000   3.694
  162        1.240   2.449   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.457   0.000   3.696
  165        1.239   2.449   0.000   3.689
  166        1.240   2.453   0.000   3.693
  167        1.239   2.458   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.443   0.000   3.685
  170        1.246   2.453   0.000   3.699
  171        1.240   2.444   0.000   3.684
  172        1.241   2.443   0.000   3.684
  173        1.253   2.416   0.000   3.669
  174        1.241   2.459   0.000   3.700
  175        1.240   2.455   0.000   3.694
  176        1.242   2.460   0.000   3.702
  177        1.241   2.443   0.000   3.684
  178        1.239   2.453   0.000   3.693
  179        1.239   2.458   0.000   3.698
  180        1.239   2.453   0.000   3.692
  181        1.241   2.450   0.000   3.691
  182        1.239   2.454   0.000   3.693
  183        1.240   2.452   0.000   3.692
  184        1.240   2.452   0.000   3.692
  185        1.249   2.426   0.000   3.674
  186        1.241   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.681
  188        1.258   2.404   0.000   3.662
  189        1.242   2.462   0.000   3.704
  190        1.240   2.450   0.000   3.689
  191        1.246   2.437   0.000   3.683
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.690
  194        1.240   2.450   0.000   3.690
  195        1.240   2.451   0.000   3.691
  196        1.239   2.451   0.000   3.690
  197        1.239   2.453   0.000   3.693
  198        1.239   2.452   0.000   3.691
  199        1.241   2.449   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.447   0.000   3.687
  203        1.240   2.450   0.000   3.689
  204        1.240   2.449   0.000   3.690
  205        1.239   2.447   0.000   3.686
  206        1.244   2.467   0.000   3.711
  207        1.240   2.442   0.000   3.683
  208        1.239   2.454   0.000   3.693
  209        1.240   2.446   0.000   3.685
  210        1.240   2.452   0.000   3.692
  211        1.239   2.454   0.000   3.693
  212        1.239   2.450   0.000   3.689
  213        1.239   2.454   0.000   3.693
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.240   2.448   0.000   3.688
  217        1.240   2.453   0.000   3.692
  218        1.239   2.451   0.000   3.690
  219        1.239   2.454   0.000   3.693
  220        1.239   2.452   0.000   3.692
  221        1.239   2.459   0.000   3.698
  222        1.239   2.447   0.000   3.687
  223        1.239   2.453   0.000   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.448   0.000   3.687
  226        1.242   2.451   0.000   3.693
  227        1.239   2.452   0.000   3.691
  228        1.239   2.455   0.000   3.694
  229        1.242   2.461   0.000   3.702
  230        1.239   2.450   0.000   3.689
  231        1.240   2.449   0.000   3.688
  232        1.241   2.454   0.000   3.694
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.455   0.000   3.695
  236        1.240   2.448   0.000   3.688
  237        1.239   2.448   0.000   3.687
  238        1.239   2.452   0.000   3.691
  239        1.239   2.452   0.000   3.692
  240        1.239   2.452   0.000   3.692
  241        1.239   2.456   0.000   3.695
  242        1.239   2.449   0.000   3.689
  243        1.239   2.452   0.000   3.692
  244        1.252   2.437   0.000   3.688
  245        1.243   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.249   2.412   0.000   3.662
  248        1.248   2.435   0.000   3.683
  249        1.240   2.453   0.000   3.693
  250        1.240   2.455   0.000   3.696
  251        1.254   2.394   0.000   3.648
  252        1.239   2.453   0.000   3.692
  253        1.239   2.458   0.000   3.697
  254        1.241   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.453   0.000   3.696
  257        1.239   2.455   0.000   3.695
  258        1.239   2.450   0.000   3.689
  259        1.250   2.426   0.000   3.676
  260        1.243   2.449   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.245   2.437   0.000   3.682
  263        1.248   2.440   0.000   3.687
  264        1.239   2.455   0.000   3.694
  265        1.244   2.453   0.000   3.697
  266        1.253   2.400   0.000   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.456   0.000   3.697
  269        1.240   2.451   0.000   3.691
  270        1.239   2.450   0.000   3.689
  271        1.240   2.454   0.000   3.694
  272        1.239   2.453   0.000   3.692
  273        1.239   2.451   0.000   3.691
  274        1.243   2.449   0.000   3.692
  275        1.239   2.454   0.000   3.693
  276        1.239   2.453   0.000   3.693
  277        1.239   2.452   0.000   3.691
  278        1.239   2.454   0.000   3.693
  279        1.240   2.450   0.000   3.690
  280        1.242   2.454   0.000   3.696
  281        1.240   2.449   0.000   3.689
  282        1.240   2.445   0.000   3.684
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.240   2.447   0.000   3.687
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.240   2.455   0.000   3.694
  290        1.239   2.454   0.000   3.693
  291        1.239   2.450   0.000   3.689
  292        1.239   2.456   0.000   3.695
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.451   0.000   3.690
  297        1.239   2.452   0.000   3.691
  298        1.240   2.456   0.000   3.696
  299        1.240   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.192 575.527  56.491 969.210



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1333: real time      0.1339
    FORLOC:  cpu time      0.0679: real time      0.0681
    FORNL :  cpu time      1.7934: real time      1.8039
    FORCOR:  cpu time      1.1646: real time      1.1679
    FORHAR:  cpu time      0.0701: real time      0.0703
    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  =     -1811.47654748 eV

  energy  without entropy=    -1811.47654747  energy(sigma->0) =    -1811.47654747
 
 d Force = 0.1911460E+00[ 0.341E-01, 0.348E+00]  d Energy = 0.1925372E+00-0.139E-02
 d Force =-0.1677100E+01[-0.205E+01,-0.131E+01]  d Ewald  =-0.1676934E+01-0.166E-03


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


    POTLOK:  cpu time      1.1453: real time      1.1485


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.562662    0.108861
  FORCE total and by dimension    1.885536    0.391284
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.192537  1 .order   -0.191146   -0.348171   -0.034121
  (g-gl).g = 0.323E+00      g.g   = 0.322E+00  gl.gl    = 0.591E+00
 g(Force)  = 0.322E+00   g(Stress)= 0.000E+00 ortho     = 0.200E-02
 gamma     =   0.54556
 trial     =   1.07922
 opt step  =   1.19312  (harmonic =   1.19647) maximal distance =0.03181462
 next E    = -1811.478350   (d E  =  -0.19434)


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


    WAVPRE:  cpu time      0.0610: real time      0.1205
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135838.36 KBytes
  max/ min on nodes  :       6984.22       4303.34

    ORTHCH:  cpu time      0.7091: real time      0.7138
     LOOP+:  cpu time     40.9008: real time     41.8748


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


    POTLOK:  cpu time      0.1463: real time      0.1474
    SETDIJ:  cpu time      1.0010: real time      1.0036
     EDDAV:  cpu time      6.9883: real time      7.0429
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.2782: real time      8.3372

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.1039550E-02  (-0.7951504E-01)
 number of electron    1199.9999941 magnetization      -0.0000000
 augmentation part      -31.8429004 magnetization      -0.0000016

  free energy =  -0.181147746250E+04  energy without entropy=  -0.181147746249E+04


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




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


    POTLOK:  cpu time      0.1463: real time      0.1473
    SETDIJ:  cpu time      0.9961: real time      0.9987
    EDDIAG:  cpu time      0.7494: real time      0.7542
  RMM-DIIS:  cpu time      3.5280: real time      3.5580
    ORTHCH:  cpu time      0.1580: real time      0.1590
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1431: real time      0.1438
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7255: real time      5.7656

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1013248E-02  (-0.1293493E-02)
 number of electron    1199.9999941 magnetization      -0.0000000
 augmentation part      -31.8434106 magnetization      -0.0000032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0127
  1.0127

  free energy =  -0.181147847575E+04  energy without entropy=  -0.181147847574E+04


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




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


    POTLOK:  cpu time      0.1571: real time      0.1581
    SETDIJ:  cpu time      0.9989: real time      1.0014
    EDDIAG:  cpu time      0.7403: real time      0.7451
  RMM-DIIS:  cpu time      3.2725: real time      3.3021
    ORTHCH:  cpu time      0.1590: real time      0.1600
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3285: real time      5.3675

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1112792E-03  (-0.1941454E-03)
 number of electron    1199.9999941 magnetization      -0.0000000
 augmentation part      -31.8434106 magnetization      -0.0000032

  free energy =  -0.181147858703E+04  energy without entropy=  -0.181147858702E+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        1.004   1.380   0.371   2.755
    3        1.006   1.393   0.377   2.776
    4        1.008   1.401   0.381   2.790
    5        1.007   1.395   0.378   2.780
    6        1.006   1.389   0.375   2.770
    7        1.007   1.397   0.379   2.783
    8        1.007   1.396   0.378   2.782
    9        1.005   1.384   0.373   2.761
   10        1.007   1.391   0.375   2.773
   11        1.004   1.381   0.372   2.757
   12        1.006   1.391   0.376   2.774
   13        1.011   1.411   0.385   2.807
   14        1.006   1.391   0.376   2.773
   15        1.006   1.389   0.375   2.770
   16        1.012   1.407   0.391   2.810
   17        1.005   1.384   0.373   2.761
   18        1.007   1.394   0.377   2.779
   19        1.033   1.414   0.401   2.849
   20        0.999   1.360   0.372   2.731
   21        1.005   1.381   0.372   2.758
   22        1.016   1.384   0.379   2.779
   23        1.020   1.389   0.378   2.787
   24        1.002   1.368   0.367   2.737
   25        1.011   1.409   0.386   2.805
   26        1.002   1.310   0.349   2.661
   27        1.007   1.395   0.378   2.780
   28        1.009   1.401   0.381   2.791
   29        1.006   1.390   0.376   2.771
   30        1.006   1.390   0.375   2.771
   31        1.013   1.402   0.389   2.804
   32        1.007   1.397   0.379   2.784
   33        1.006   1.385   0.373   2.763
   34        1.040   1.384   0.402   2.827
   35        0.999   1.359   0.367   2.724
   36        1.008   1.396   0.377   2.781
   37        1.031   1.384   0.389   2.804
   38        1.032   1.384   0.374   2.789
   39        1.002   1.371   0.369   2.742
   40        1.013   1.412   0.386   2.810
   41        1.011   1.375   0.368   2.755
   42        1.006   1.388   0.375   2.768
   43        1.010   1.405   0.382   2.798
   44        1.008   1.399   0.380   2.787
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.007   1.397   0.379   2.782
   48        1.006   1.389   0.375   2.770
   49        1.014   1.402   0.389   2.804
   50        1.006   1.394   0.378   2.778
   51        1.006   1.389   0.375   2.769
   52        1.009   1.397   0.387   2.793
   53        1.005   1.385   0.374   2.764
   54        1.006   1.384   0.372   2.761
   55        1.009   1.402   0.384   2.794
   56        1.001   1.324   0.356   2.681
   57        1.006   1.388   0.375   2.769
   58        1.005   1.388   0.375   2.768
   59        1.006   1.390   0.376   2.771
   60        1.006   1.388   0.375   2.768
   61        1.006   1.393   0.377   2.777
   62        1.007   1.399   0.380   2.786
   63        1.006   1.389   0.375   2.770
   64        1.009   1.401   0.380   2.790
   65        1.005   1.386   0.374   2.765
   66        1.004   1.381   0.371   2.756
   67        1.007   1.399   0.380   2.787
   68        1.007   1.400   0.380   2.788
   69        1.005   1.387   0.374   2.766
   70        1.011   1.413   0.385   2.809
   71        1.005   1.384   0.373   2.762
   72        1.006   1.389   0.375   2.770
   73        1.008   1.401   0.381   2.790
   74        1.004   1.379   0.371   2.753
   75        1.004   1.380   0.371   2.756
   76        1.004   1.383   0.373   2.760
   77        1.006   1.394   0.378   2.778
   78        1.006   1.393   0.377   2.777
   79        1.006   1.394   0.378   2.779
   80        1.007   1.404   0.384   2.795
   81        1.005   1.383   0.372   2.760
   82        1.006   1.388   0.376   2.769
   83        1.002   1.364   0.365   2.731
   84        1.007   1.394   0.377   2.778
   85        1.006   1.392   0.377   2.776
   86        1.006   1.392   0.377   2.775
   87        1.004   1.376   0.369   2.749
   88        1.006   1.392   0.376   2.774
   89        1.007   1.398   0.380   2.785
   90        1.005   1.384   0.373   2.762
   91        1.005   1.387   0.374   2.765
   92        1.009   1.408   0.384   2.802
   93        1.006   1.393   0.377   2.777
   94        1.012   1.401   0.388   2.801
   95        1.013   1.416   0.398   2.828
   96        1.004   1.377   0.370   2.750
   97        1.001   1.315   0.349   2.665
   98        1.003   1.295   0.404   2.702
   99        1.003   1.378   0.372   2.753
  100        1.007   1.393   0.378   2.778
  101        1.016   1.401   0.384   2.802
  102        1.006   1.398   0.380   2.784
  103        1.007   1.396   0.378   2.781
  104        1.008   1.397   0.379   2.785
  105        1.005   1.383   0.372   2.760
  106        1.005   1.384   0.373   2.762
  107        1.007   1.393   0.377   2.777
  108        1.006   1.390   0.375   2.771
  109        1.012   1.394   0.384   2.790
  110        1.004   1.380   0.379   2.763
  111        1.006   1.391   0.376   2.772
  112        1.002   1.363   0.374   2.739
  113        1.004   1.318   0.356   2.677
  114        1.009   1.401   0.380   2.790
  115        1.003   1.372   0.369   2.744
  116        1.023   1.390   0.386   2.799
  117        1.008   1.403   0.382   2.793
  118        1.005   1.385   0.374   2.764
  119        1.006   1.382   0.372   2.760
  120        1.006   1.386   0.374   2.766
  121        1.007   1.396   0.378   2.781
  122        1.005   1.382   0.372   2.759
  123        1.005   1.385   0.373   2.763
  124        1.005   1.383   0.372   2.759
  125        1.005   1.387   0.375   2.767
  126        1.005   1.386   0.373   2.765
  127        1.006   1.389   0.375   2.769
  128        1.004   1.380   0.373   2.757
  129        1.006   1.390   0.376   2.772
  130        1.004   1.381   0.372   2.757
  131        1.010   1.415   0.389   2.814
  132        1.004   1.378   0.370   2.752
  133        1.006   1.394   0.378   2.778
  134        1.010   1.409   0.385   2.803
  135        1.005   1.380   0.371   2.756
  136        1.006   1.393   0.377   2.776
  137        1.007   1.398   0.379   2.785
  138        1.005   1.388   0.375   2.768
  139        1.005   1.388   0.375   2.768
  140        1.005   1.382   0.372   2.759
  141        1.005   1.386   0.374   2.765
  142        1.005   1.388   0.375   2.768
  143        1.005   1.386   0.374   2.765
  144        1.006   1.390   0.375   2.771
  145        1.006   1.389   0.375   2.770
  146        1.008   1.399   0.380   2.787
  147        1.004   1.379   0.371   2.753
  148        1.005   1.390   0.376   2.771
  149        1.009   1.409   0.384   2.802
  150        1.004   1.381   0.372   2.757
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   0.000   3.695
  153        1.239   2.452   0.000   3.691
  154        1.239   2.455   0.000   3.694
  155        1.239   2.451   0.000   3.690
  156        1.240   2.447   0.000   3.686
  157        1.239   2.453   0.000   3.693
  158        1.240   2.448   0.000   3.688
  159        1.240   2.450   0.000   3.689
  160        1.239   2.456   0.000   3.695
  161        1.239   2.455   0.000   3.695
  162        1.240   2.449   0.000   3.689
  163        1.239   2.451   0.000   3.691
  164        1.239   2.457   0.000   3.696
  165        1.239   2.449   0.000   3.688
  166        1.240   2.453   0.000   3.693
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.443   0.000   3.685
  170        1.246   2.452   0.000   3.698
  171        1.240   2.444   0.000   3.684
  172        1.241   2.443   0.000   3.684
  173        1.253   2.416   0.000   3.670
  174        1.241   2.459   0.000   3.700
  175        1.240   2.455   0.000   3.694
  176        1.242   2.460   0.000   3.703
  177        1.241   2.443   0.000   3.684
  178        1.239   2.453   0.000   3.693
  179        1.239   2.458   0.000   3.698
  180        1.239   2.453   0.000   3.693
  181        1.241   2.451   0.000   3.691
  182        1.239   2.454   0.000   3.693
  183        1.240   2.452   0.000   3.692
  184        1.240   2.452   0.000   3.692
  185        1.249   2.425   0.000   3.674
  186        1.241   2.442   0.000   3.682
  187        1.242   2.439   0.000   3.681
  188        1.258   2.405   0.000   3.662
  189        1.242   2.462   0.000   3.704
  190        1.240   2.450   0.000   3.690
  191        1.246   2.437   0.000   3.683
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.690
  194        1.240   2.450   0.000   3.690
  195        1.240   2.451   0.000   3.691
  196        1.239   2.451   0.000   3.691
  197        1.239   2.454   0.000   3.693
  198        1.239   2.452   0.000   3.691
  199        1.241   2.449   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.447   0.000   3.687
  203        1.240   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.239   2.446   0.000   3.686
  206        1.244   2.467   0.000   3.711
  207        1.240   2.442   0.000   3.683
  208        1.239   2.454   0.000   3.693
  209        1.240   2.446   0.000   3.685
  210        1.240   2.452   0.000   3.692
  211        1.239   2.454   0.000   3.693
  212        1.239   2.450   0.000   3.689
  213        1.239   2.454   0.000   3.693
  214        1.240   2.451   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.240   2.448   0.000   3.688
  217        1.240   2.453   0.000   3.692
  218        1.239   2.451   0.000   3.690
  219        1.239   2.454   0.000   3.693
  220        1.239   2.453   0.000   3.692
  221        1.239   2.459   0.000   3.698
  222        1.239   2.447   0.000   3.687
  223        1.239   2.453   0.000   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.448   0.000   3.687
  226        1.242   2.451   0.000   3.693
  227        1.239   2.452   0.000   3.691
  228        1.239   2.455   0.000   3.694
  229        1.242   2.461   0.000   3.702
  230        1.239   2.450   0.000   3.689
  231        1.240   2.449   0.000   3.688
  232        1.241   2.454   0.000   3.694
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.455   0.000   3.695
  236        1.240   2.448   0.000   3.688
  237        1.239   2.447   0.000   3.687
  238        1.239   2.452   0.000   3.691
  239        1.239   2.452   0.000   3.692
  240        1.239   2.452   0.000   3.691
  241        1.239   2.456   0.000   3.695
  242        1.239   2.450   0.000   3.689
  243        1.239   2.452   0.000   3.692
  244        1.252   2.437   0.000   3.689
  245        1.243   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.249   2.412   0.000   3.662
  248        1.248   2.435   0.000   3.683
  249        1.240   2.454   0.000   3.693
  250        1.240   2.455   0.000   3.696
  251        1.254   2.394   0.000   3.648
  252        1.239   2.453   0.000   3.692
  253        1.239   2.458   0.000   3.698
  254        1.241   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.454   0.000   3.696
  257        1.239   2.455   0.000   3.695
  258        1.239   2.450   0.000   3.689
  259        1.250   2.426   0.000   3.676
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.245   2.437   0.000   3.682
  263        1.248   2.439   0.000   3.687
  264        1.239   2.455   0.000   3.694
  265        1.244   2.453   0.000   3.696
  266        1.253   2.400   0.000   3.654
  267        1.239   2.454   0.000   3.693
  268        1.240   2.456   0.000   3.697
  269        1.240   2.451   0.000   3.691
  270        1.239   2.449   0.000   3.689
  271        1.240   2.454   0.000   3.693
  272        1.239   2.453   0.000   3.692
  273        1.239   2.451   0.000   3.691
  274        1.243   2.449   0.000   3.692
  275        1.239   2.453   0.000   3.693
  276        1.239   2.453   0.000   3.693
  277        1.239   2.452   0.000   3.691
  278        1.239   2.454   0.000   3.694
  279        1.240   2.451   0.000   3.690
  280        1.242   2.454   0.000   3.696
  281        1.240   2.450   0.000   3.690
  282        1.240   2.445   0.000   3.684
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.240   2.447   0.000   3.687
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.240   2.455   0.000   3.694
  290        1.239   2.454   0.000   3.693
  291        1.239   2.450   0.000   3.689
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.451   0.000   3.690
  297        1.239   2.452   0.000   3.691
  298        1.240   2.456   0.000   3.696
  299        1.240   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.191 575.530  56.492 969.213



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1319: real time      0.1325
    FORLOC:  cpu time      0.0676: real time      0.0678
    FORNL :  cpu time      1.8509: real time      1.8962
    FORCOR:  cpu time      1.1656: real time      1.1688
    FORHAR:  cpu time      0.0706: real time      0.0708
    MIXING:  cpu time      0.0024: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.47858703 eV

  energy  without entropy=    -1811.47858702  energy(sigma->0) =    -1811.47858702
 
 d Force = 0.1813485E-02[ 0.257E-04, 0.360E-02]  d Energy = 0.2039547E-02-0.226E-03
 d Force =-0.2201477E+00[-0.224E+00,-0.216E+00]  d Ewald  =-0.2201496E+00 0.187E-05


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


    POTLOK:  cpu time      1.1389: real time      1.1513


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.658586    0.118706
  FORCE total and by dimension    2.056042    0.456904
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0611: real time      0.0986
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135833.19 KBytes
  max/ min on nodes  :       6982.71       4304.62

    ORTHCH:  cpu time      0.7127: real time      0.7212
     LOOP+:  cpu time     24.5724: real time     24.8235


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


    POTLOK:  cpu time      0.1461: real time      0.1472
    SETDIJ:  cpu time      0.9954: real time      0.9979
     EDDAV:  cpu time      5.9609: real time      6.0017
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1401: real time      0.1406
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.2461: real time      7.2911

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5631543E-01  (-0.5380742E+01)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8360723 magnetization      -0.0000426

  free energy =  -0.181153479118E+04  energy without entropy=  -0.181153479118E+04


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




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


    POTLOK:  cpu time      0.1643: real time      0.1686
    SETDIJ:  cpu time      0.9977: real time      1.0005
    EDDIAG:  cpu time      0.7312: real time      0.7359
  RMM-DIIS:  cpu time      3.4692: real time      3.4921
    ORTHCH:  cpu time      0.1721: real time      0.1730
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.6787: real time      5.7148

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6601752E-01  (-0.8497257E-01)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8320114 magnetization      -0.0000596

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0251
  1.0251

  free energy =  -0.181160080871E+04  energy without entropy=  -0.181160080869E+04


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




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


    POTLOK:  cpu time      0.1472: real time      0.1482
    SETDIJ:  cpu time      0.9929: real time      0.9955
    EDDIAG:  cpu time      0.7345: real time      0.7393
  RMM-DIIS:  cpu time      3.7214: real time      3.7523
    ORTHCH:  cpu time      0.1606: real time      0.1616
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1357: real time      0.1362
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8960: real time      5.9370

 eigenvalue-minimisations  :  3541
 total energy-change (2. order) :-0.6031901E-02  (-0.1234627E-01)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8326371 magnetization      -0.0000337

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2169
  1.2169  1.2169

  free energy =  -0.181160684061E+04  energy without entropy=  -0.181160684060E+04


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




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


    POTLOK:  cpu time      0.1580: real time      0.1600
    SETDIJ:  cpu time      1.0071: real time      1.0097
    EDDIAG:  cpu time      0.7398: real time      0.7448
  RMM-DIIS:  cpu time      3.5543: real time      3.5781
    ORTHCH:  cpu time      0.1629: real time      0.1639
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1378: real time      0.1384
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7638: real time      5.7989

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) : 0.2840958E-02  (-0.1643083E-02)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8368383 magnetization      -0.0000178

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4536
  2.1509  0.9311  1.2787

  free energy =  -0.181160399965E+04  energy without entropy=  -0.181160399964E+04


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




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


    POTLOK:  cpu time      0.1472: real time      0.1481
    SETDIJ:  cpu time      0.9996: real time      1.0022
    EDDIAG:  cpu time      0.7686: real time      0.7769
  RMM-DIIS:  cpu time      3.5277: real time      3.5667
    ORTHCH:  cpu time      0.1574: real time      0.1582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1350: real time      0.1356
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7394: real time      5.7918

 eigenvalue-minimisations  :  3443
 total energy-change (2. order) : 0.7381629E-04  (-0.5671925E-03)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8385320 magnetization      -0.0000157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  2.1443  0.8782  1.3794  1.3794

  free energy =  -0.181160392583E+04  energy without entropy=  -0.181160392583E+04


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




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


    POTLOK:  cpu time      0.1473: real time      0.1482
    SETDIJ:  cpu time      0.9977: real time      1.0003
    EDDIAG:  cpu time      0.7410: real time      0.7457
  RMM-DIIS:  cpu time      3.0746: real time      3.0975
    ORTHCH:  cpu time      0.1629: real time      0.1637
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      5.1248: real time      5.1569

 eigenvalue-minimisations  :  2938
 total energy-change (2. order) :-0.1053585E-03  (-0.1398321E-03)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8385320 magnetization      -0.0000157

  free energy =  -0.181160403119E+04  energy without entropy=  -0.181160403119E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.004   1.378   0.370   2.752
    3        1.006   1.390   0.376   2.772
    4        1.008   1.401   0.381   2.790
    5        1.006   1.390   0.375   2.772
    6        1.006   1.390   0.376   2.771
    7        1.006   1.391   0.376   2.774
    8        1.006   1.389   0.375   2.770
    9        1.006   1.391   0.376   2.773
   10        1.008   1.398   0.379   2.785
   11        1.004   1.381   0.372   2.757
   12        1.006   1.389   0.375   2.771
   13        1.010   1.405   0.382   2.796
   14        1.005   1.387   0.374   2.766
   15        1.006   1.389   0.375   2.770
   16        1.012   1.407   0.390   2.809
   17        1.005   1.387   0.374   2.766
   18        1.006   1.389   0.375   2.770
   19        1.033   1.412   0.400   2.845
   20        0.999   1.364   0.374   2.737
   21        1.005   1.384   0.374   2.763
   22        1.016   1.382   0.378   2.776
   23        1.020   1.397   0.381   2.798
   24        1.001   1.362   0.364   2.727
   25        1.011   1.412   0.387   2.810
   26        1.002   1.313   0.350   2.665
   27        1.007   1.395   0.378   2.780
   28        1.010   1.408   0.385   2.803
   29        1.005   1.387   0.375   2.767
   30        1.006   1.388   0.374   2.768
   31        1.013   1.399   0.387   2.799
   32        1.007   1.396   0.379   2.782
   33        1.006   1.391   0.376   2.773
   34        1.040   1.393   0.408   2.841
   35        0.997   1.348   0.362   2.708
   36        1.008   1.400   0.379   2.788
   37        1.029   1.368   0.382   2.779
   38        1.031   1.386   0.375   2.792
   39        1.002   1.370   0.368   2.741
   40        1.013   1.416   0.388   2.817
   41        1.011   1.374   0.368   2.753
   42        1.006   1.394   0.378   2.779
   43        1.011   1.407   0.383   2.801
   44        1.007   1.395   0.378   2.779
   45        1.006   1.387   0.374   2.766
   46        1.005   1.387   0.375   2.767
   47        1.005   1.387   0.374   2.766
   48        1.005   1.385   0.373   2.763
   49        1.013   1.402   0.389   2.804
   50        1.005   1.389   0.376   2.771
   51        1.006   1.387   0.374   2.766
   52        1.009   1.401   0.388   2.798
   53        1.006   1.394   0.378   2.778
   54        1.007   1.395   0.378   2.780
   55        1.009   1.401   0.384   2.794
   56        1.001   1.323   0.356   2.679
   57        1.006   1.391   0.376   2.774
   58        1.005   1.385   0.373   2.763
   59        1.006   1.390   0.376   2.772
   60        1.006   1.386   0.374   2.765
   61        1.005   1.387   0.374   2.767
   62        1.006   1.393   0.377   2.776
   63        1.006   1.388   0.375   2.768
   64        1.010   1.407   0.383   2.801
   65        1.006   1.392   0.377   2.774
   66        1.004   1.379   0.371   2.754
   67        1.006   1.391   0.377   2.775
   68        1.007   1.395   0.378   2.780
   69        1.005   1.387   0.374   2.767
   70        1.011   1.411   0.384   2.806
   71        1.005   1.383   0.372   2.760
   72        1.005   1.385   0.373   2.763
   73        1.007   1.396   0.378   2.781
   74        1.004   1.376   0.369   2.750
   75        1.006   1.390   0.376   2.771
   76        1.005   1.386   0.374   2.766
   77        1.006   1.396   0.379   2.781
   78        1.006   1.391   0.376   2.773
   79        1.006   1.393   0.378   2.777
   80        1.007   1.405   0.385   2.796
   81        1.004   1.382   0.372   2.758
   82        1.006   1.387   0.375   2.768
   83        1.002   1.367   0.367   2.736
   84        1.008   1.396   0.378   2.782
   85        1.006   1.395   0.378   2.779
   86        1.007   1.396   0.379   2.783
   87        1.003   1.371   0.367   2.742
   88        1.006   1.392   0.377   2.775
   89        1.006   1.394   0.378   2.778
   90        1.005   1.387   0.374   2.766
   91        1.006   1.392   0.377   2.775
   92        1.009   1.405   0.383   2.797
   93        1.006   1.391   0.376   2.773
   94        1.013   1.407   0.391   2.811
   95        1.010   1.400   0.390   2.801
   96        1.004   1.377   0.370   2.751
   97        1.001   1.311   0.348   2.661
   98        1.001   1.289   0.403   2.693
   99        1.004   1.380   0.374   2.758
  100        1.007   1.391   0.377   2.775
  101        1.016   1.403   0.386   2.805
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.377   2.778
  104        1.009   1.403   0.382   2.794
  105        1.005   1.384   0.373   2.762
  106        1.005   1.386   0.374   2.766
  107        1.007   1.394   0.378   2.779
  108        1.005   1.386   0.374   2.766
  109        1.012   1.393   0.383   2.788
  110        1.005   1.382   0.381   2.767
  111        1.005   1.387   0.374   2.766
  112        1.004   1.368   0.376   2.748
  113        1.006   1.334   0.363   2.703
  114        1.009   1.402   0.381   2.792
  115        1.003   1.373   0.369   2.745
  116        1.022   1.386   0.384   2.792
  117        1.007   1.402   0.382   2.792
  118        1.006   1.388   0.375   2.769
  119        1.007   1.389   0.375   2.772
  120        1.007   1.389   0.375   2.770
  121        1.007   1.397   0.379   2.782
  122        1.005   1.387   0.375   2.767
  123        1.005   1.389   0.375   2.769
  124        1.006   1.389   0.375   2.770
  125        1.006   1.390   0.376   2.772
  126        1.006   1.389   0.375   2.770
  127        1.006   1.389   0.375   2.771
  128        1.004   1.381   0.373   2.759
  129        1.007   1.394   0.377   2.778
  130        1.004   1.380   0.371   2.755
  131        1.008   1.404   0.384   2.796
  132        1.004   1.378   0.370   2.752
  133        1.006   1.389   0.376   2.771
  134        1.009   1.402   0.381   2.792
  135        1.005   1.380   0.371   2.756
  136        1.006   1.391   0.376   2.774
  137        1.008   1.405   0.382   2.796
  138        1.005   1.387   0.374   2.766
  139        1.005   1.387   0.374   2.767
  140        1.005   1.386   0.374   2.765
  141        1.005   1.387   0.374   2.766
  142        1.005   1.385   0.373   2.763
  143        1.004   1.381   0.372   2.758
  144        1.006   1.388   0.374   2.768
  145        1.006   1.391   0.376   2.773
  146        1.008   1.405   0.382   2.796
  147        1.004   1.383   0.373   2.760
  148        1.006   1.389   0.375   2.770
  149        1.008   1.402   0.381   2.790
  150        1.005   1.388   0.375   2.768
  151        1.239   2.455   0.000   3.694
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.690
  154        1.239   2.454   0.000   3.694
  155        1.239   2.451   0.000   3.690
  156        1.240   2.447   0.000   3.687
  157        1.239   2.453   0.000   3.692
  158        1.240   2.448   0.000   3.687
  159        1.240   2.450   0.000   3.690
  160        1.239   2.455   0.000   3.694
  161        1.239   2.456   0.000   3.696
  162        1.239   2.450   0.000   3.690
  163        1.239   2.452   0.000   3.691
  164        1.239   2.456   0.000   3.695
  165        1.239   2.451   0.000   3.690
  166        1.240   2.452   0.000   3.692
  167        1.239   2.459   0.000   3.697
  168        1.240   2.449   0.000   3.688
  169        1.242   2.441   0.000   3.683
  170        1.246   2.461   0.000   3.707
  171        1.240   2.447   0.000   3.687
  172        1.241   2.441   0.000   3.681
  173        1.253   2.411   0.000   3.665
  174        1.241   2.460   0.000   3.701
  175        1.239   2.454   0.000   3.693
  176        1.242   2.460   0.000   3.702
  177        1.241   2.441   0.000   3.682
  178        1.239   2.453   0.000   3.693
  179        1.239   2.456   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.451   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.451   0.000   3.691
  184        1.240   2.450   0.000   3.689
  185        1.248   2.429   0.000   3.677
  186        1.241   2.441   0.000   3.682
  187        1.242   2.437   0.000   3.679
  188        1.257   2.401   0.000   3.658
  189        1.242   2.463   0.000   3.705
  190        1.240   2.452   0.000   3.691
  191        1.246   2.437   0.000   3.683
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.689
  194        1.240   2.451   0.000   3.691
  195        1.239   2.452   0.000   3.692
  196        1.239   2.452   0.000   3.691
  197        1.239   2.453   0.000   3.692
  198        1.239   2.452   0.000   3.691
  199        1.241   2.449   0.000   3.689
  200        1.239   2.452   0.000   3.691
  201        1.240   2.450   0.000   3.690
  202        1.240   2.450   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.450   0.000   3.690
  205        1.240   2.448   0.000   3.687
  206        1.244   2.464   0.000   3.708
  207        1.240   2.442   0.000   3.682
  208        1.239   2.453   0.000   3.692
  209        1.240   2.449   0.000   3.688
  210        1.240   2.450   0.000   3.690
  211        1.239   2.453   0.000   3.692
  212        1.239   2.450   0.000   3.690
  213        1.239   2.454   0.000   3.693
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.240   2.450   0.000   3.689
  217        1.240   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.691
  221        1.239   2.459   0.000   3.698
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   0.000   3.692
  224        1.239   2.459   0.000   3.698
  225        1.239   2.449   0.000   3.689
  226        1.242   2.449   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.454   0.000   3.694
  229        1.242   2.462   0.000   3.703
  230        1.239   2.449   0.000   3.689
  231        1.240   2.449   0.000   3.688
  232        1.241   2.457   0.000   3.697
  233        1.240   2.453   0.000   3.693
  234        1.239   2.453   0.000   3.692
  235        1.239   2.456   0.000   3.695
  236        1.240   2.446   0.000   3.686
  237        1.239   2.448   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.458   0.000   3.697
  242        1.239   2.450   0.000   3.689
  243        1.239   2.452   0.000   3.692
  244        1.253   2.432   0.000   3.685
  245        1.243   2.447   0.000   3.690
  246        1.240   2.445   0.000   3.685
  247        1.250   2.411   0.000   3.661
  248        1.248   2.441   0.000   3.688
  249        1.240   2.454   0.000   3.693
  250        1.240   2.455   0.000   3.696
  251        1.254   2.397   0.000   3.651
  252        1.239   2.452   0.000   3.691
  253        1.239   2.459   0.000   3.698
  254        1.240   2.445   0.000   3.686
  255        1.239   2.449   0.000   3.688
  256        1.242   2.455   0.000   3.697
  257        1.239   2.453   0.000   3.693
  258        1.239   2.450   0.000   3.690
  259        1.249   2.431   0.000   3.680
  260        1.243   2.448   0.000   3.692
  261        1.239   2.452   0.000   3.691
  262        1.246   2.435   0.000   3.681
  263        1.247   2.444   0.000   3.691
  264        1.239   2.456   0.000   3.695
  265        1.244   2.455   0.000   3.698
  266        1.253   2.400   0.000   3.654
  267        1.239   2.454   0.000   3.694
  268        1.240   2.456   0.000   3.697
  269        1.240   2.452   0.000   3.692
  270        1.239   2.450   0.000   3.689
  271        1.240   2.451   0.000   3.690
  272        1.239   2.452   0.000   3.691
  273        1.239   2.450   0.000   3.689
  274        1.242   2.453   0.000   3.696
  275        1.239   2.452   0.000   3.692
  276        1.239   2.449   0.000   3.689
  277        1.239   2.453   0.000   3.691
  278        1.239   2.454   0.000   3.693
  279        1.240   2.451   0.000   3.691
  280        1.242   2.454   0.000   3.697
  281        1.240   2.449   0.000   3.689
  282        1.239   2.448   0.000   3.687
  283        1.240   2.457   0.000   3.697
  284        1.240   2.444   0.000   3.684
  285        1.240   2.447   0.000   3.686
  286        1.239   2.455   0.000   3.695
  287        1.239   2.450   0.000   3.689
  288        1.239   2.451   0.000   3.691
  289        1.240   2.456   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.449   0.000   3.688
  292        1.239   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.456   0.000   3.695
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.689
  298        1.240   2.456   0.000   3.696
  299        1.240   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.183 575.556  56.503 969.242



 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      0.1373: real time      0.1380
    FORLOC:  cpu time      0.0677: real time      0.0679
    FORNL :  cpu time      1.8299: real time      1.8414
    FORCOR:  cpu time      1.1643: real time      1.1678
    FORHAR:  cpu time      0.0707: real time      0.0709
    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  =     -1811.60403119 eV

  energy  without entropy=    -1811.60403119  energy(sigma->0) =    -1811.60403119
 
 d Force = 0.1237108E+00[ 0.225E-01, 0.225E+00]  d Energy = 0.1254442E+00-0.173E-02
 d Force =-0.1178554E+01[-0.144E+01,-0.917E+00]  d Ewald  =-0.1178328E+01-0.225E-03


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


    POTLOK:  cpu time      1.1430: real time      1.1465


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.369709    0.089073
  FORCE total and by dimension    1.542796    0.339308
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.125444  1 .order   -0.123711   -0.224896   -0.022526
  (g-gl).g = 0.204E+00      g.g   = 0.204E+00  gl.gl    = 0.322E+00
 g(Force)  = 0.204E+00   g(Stress)= 0.000E+00 ortho     = 0.226E-03
 gamma     =   0.63535
 trial     =   1.10200
 opt step  =   1.21807  (harmonic =   1.22466) maximal distance =0.03533703
 next E    = -1811.605220   (d E  =  -0.12663)


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


    WAVPRE:  cpu time      0.0615: real time      0.0689
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135837.48 KBytes
  max/ min on nodes  :       6983.73       4305.06

    ORTHCH:  cpu time      0.7084: real time      0.7169
     LOOP+:  cpu time     40.6877: real time     40.9697


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


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      1.0093: real time      1.0120
     EDDAV:  cpu time      6.9644: real time      7.0118
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1415: real time      0.1422
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.2647: real time      8.3167

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) :-0.6010593E-03  (-0.5976690E-01)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8363838 magnetization      -0.0000103

  free energy =  -0.181160452689E+04  energy without entropy=  -0.181160452689E+04


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




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


    POTLOK:  cpu time      0.1475: real time      0.1485
    SETDIJ:  cpu time      0.9988: real time      1.0014
    EDDIAG:  cpu time      0.7523: real time      0.7572
  RMM-DIIS:  cpu time      3.5126: real time      3.5366
    ORTHCH:  cpu time      0.1576: real time      0.1585
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1358: real time      0.1365
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7085: real time      5.7426

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7835164E-03  (-0.9704321E-03)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8366601 magnetization      -0.0000103

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0222
  1.0222

  free energy =  -0.181160531041E+04  energy without entropy=  -0.181160531040E+04


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




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


    POTLOK:  cpu time      0.1497: real time      0.1506
    SETDIJ:  cpu time      0.9992: real time      1.0047
    EDDIAG:  cpu time      0.7473: real time      0.7521
  RMM-DIIS:  cpu time      3.0520: real time      3.0835
    ORTHCH:  cpu time      0.1572: real time      0.1581
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1062: real time      5.1499

 eigenvalue-minimisations  :  2906
 total energy-change (2. order) :-0.9036222E-04  (-0.1484230E-03)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8366601 magnetization      -0.0000103

  free energy =  -0.181160540077E+04  energy without entropy=  -0.181160540076E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.004   1.378   0.370   2.752
    3        1.006   1.390   0.376   2.772
    4        1.008   1.401   0.381   2.790
    5        1.006   1.390   0.375   2.771
    6        1.006   1.390   0.376   2.771
    7        1.006   1.390   0.376   2.772
    8        1.006   1.388   0.375   2.769
    9        1.006   1.392   0.377   2.775
   10        1.008   1.399   0.379   2.786
   11        1.004   1.381   0.372   2.757
   12        1.006   1.389   0.375   2.770
   13        1.010   1.404   0.381   2.795
   14        1.005   1.386   0.374   2.766
   15        1.006   1.389   0.375   2.770
   16        1.012   1.407   0.390   2.809
   17        1.005   1.387   0.375   2.767
   18        1.006   1.389   0.375   2.770
   19        1.033   1.412   0.400   2.845
   20        0.999   1.364   0.374   2.738
   21        1.005   1.385   0.374   2.764
   22        1.016   1.381   0.378   2.775
   23        1.020   1.397   0.382   2.799
   24        1.001   1.362   0.364   2.726
   25        1.011   1.412   0.387   2.810
   26        1.002   1.313   0.351   2.665
   27        1.007   1.395   0.378   2.780
   28        1.010   1.409   0.385   2.804
   29        1.005   1.387   0.375   2.767
   30        1.005   1.387   0.374   2.767
   31        1.013   1.399   0.387   2.799
   32        1.007   1.396   0.379   2.781
   33        1.006   1.392   0.376   2.774
   34        1.040   1.394   0.409   2.843
   35        0.997   1.347   0.361   2.706
   36        1.008   1.401   0.380   2.789
   37        1.028   1.366   0.381   2.776
   38        1.031   1.386   0.375   2.792
   39        1.002   1.370   0.368   2.740
   40        1.013   1.416   0.388   2.818
   41        1.011   1.374   0.368   2.753
   42        1.007   1.395   0.378   2.780
   43        1.011   1.407   0.383   2.801
   44        1.007   1.394   0.378   2.779
   45        1.006   1.387   0.374   2.766
   46        1.005   1.387   0.375   2.767
   47        1.005   1.386   0.374   2.765
   48        1.005   1.384   0.373   2.762
   49        1.013   1.402   0.389   2.804
   50        1.005   1.389   0.375   2.770
   51        1.006   1.386   0.374   2.766
   52        1.009   1.401   0.388   2.799
   53        1.007   1.395   0.378   2.780
   54        1.007   1.397   0.379   2.783
   55        1.009   1.401   0.384   2.794
   56        1.001   1.323   0.356   2.679
   57        1.006   1.391   0.376   2.774
   58        1.005   1.384   0.373   2.762
   59        1.006   1.390   0.376   2.772
   60        1.005   1.386   0.373   2.765
   61        1.005   1.387   0.374   2.766
   62        1.006   1.393   0.377   2.775
   63        1.006   1.388   0.374   2.768
   64        1.011   1.408   0.383   2.802
   65        1.006   1.392   0.377   2.775
   66        1.004   1.379   0.370   2.754
   67        1.006   1.391   0.376   2.773
   68        1.007   1.395   0.378   2.779
   69        1.005   1.387   0.374   2.767
   70        1.011   1.411   0.384   2.806
   71        1.005   1.383   0.372   2.760
   72        1.005   1.385   0.373   2.763
   73        1.007   1.395   0.378   2.780
   74        1.004   1.376   0.369   2.749
   75        1.006   1.391   0.376   2.773
   76        1.005   1.387   0.375   2.766
   77        1.006   1.396   0.379   2.781
   78        1.006   1.391   0.376   2.773
   79        1.006   1.393   0.378   2.777
   80        1.007   1.405   0.385   2.796
   81        1.004   1.381   0.372   2.757
   82        1.006   1.387   0.375   2.767
   83        1.002   1.368   0.367   2.737
   84        1.008   1.397   0.378   2.782
   85        1.006   1.395   0.378   2.779
   86        1.007   1.397   0.379   2.784
   87        1.003   1.371   0.367   2.741
   88        1.006   1.393   0.377   2.775
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.374   2.767
   91        1.006   1.393   0.377   2.776
   92        1.009   1.405   0.383   2.796
   93        1.006   1.391   0.376   2.773
   94        1.013   1.408   0.391   2.812
   95        1.010   1.398   0.389   2.797
   96        1.004   1.378   0.370   2.751
   97        1.001   1.311   0.348   2.660
   98        1.001   1.288   0.403   2.692
   99        1.004   1.381   0.374   2.758
  100        1.007   1.390   0.377   2.774
  101        1.017   1.404   0.386   2.806
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.377   2.777
  104        1.009   1.404   0.382   2.795
  105        1.005   1.384   0.373   2.762
  106        1.005   1.386   0.374   2.766
  107        1.007   1.394   0.378   2.780
  108        1.005   1.386   0.374   2.765
  109        1.012   1.393   0.383   2.788
  110        1.005   1.382   0.381   2.767
  111        1.005   1.386   0.374   2.766
  112        1.004   1.369   0.376   2.749
  113        1.006   1.336   0.364   2.706
  114        1.009   1.402   0.381   2.792
  115        1.003   1.373   0.369   2.745
  116        1.022   1.386   0.384   2.791
  117        1.007   1.402   0.382   2.791
  118        1.006   1.389   0.375   2.770
  119        1.007   1.390   0.376   2.773
  120        1.007   1.389   0.375   2.771
  121        1.007   1.397   0.379   2.783
  122        1.005   1.388   0.375   2.768
  123        1.006   1.389   0.375   2.770
  124        1.006   1.389   0.376   2.771
  125        1.006   1.390   0.376   2.772
  126        1.006   1.390   0.376   2.771
  127        1.006   1.389   0.375   2.771
  128        1.004   1.381   0.373   2.759
  129        1.007   1.394   0.378   2.779
  130        1.004   1.379   0.371   2.755
  131        1.008   1.403   0.383   2.794
  132        1.004   1.378   0.370   2.752
  133        1.006   1.389   0.375   2.770
  134        1.008   1.401   0.381   2.790
  135        1.005   1.380   0.371   2.756
  136        1.006   1.391   0.376   2.773
  137        1.009   1.406   0.383   2.797
  138        1.005   1.387   0.374   2.766
  139        1.005   1.387   0.374   2.767
  140        1.005   1.386   0.374   2.766
  141        1.005   1.387   0.374   2.767
  142        1.005   1.384   0.373   2.762
  143        1.004   1.381   0.372   2.757
  144        1.006   1.387   0.374   2.767
  145        1.006   1.391   0.376   2.773
  146        1.009   1.406   0.382   2.797
  147        1.005   1.384   0.373   2.761
  148        1.006   1.389   0.375   2.770
  149        1.007   1.401   0.381   2.789
  150        1.005   1.388   0.375   2.769
  151        1.239   2.455   0.000   3.694
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.689
  154        1.239   2.454   0.000   3.694
  155        1.239   2.450   0.000   3.690
  156        1.240   2.448   0.000   3.687
  157        1.239   2.453   0.000   3.692
  158        1.240   2.448   0.000   3.687
  159        1.240   2.450   0.000   3.690
  160        1.239   2.455   0.000   3.694
  161        1.239   2.457   0.000   3.696
  162        1.239   2.450   0.000   3.690
  163        1.239   2.452   0.000   3.691
  164        1.239   2.456   0.000   3.695
  165        1.239   2.451   0.000   3.690
  166        1.240   2.452   0.000   3.692
  167        1.239   2.459   0.000   3.697
  168        1.240   2.448   0.000   3.688
  169        1.242   2.441   0.000   3.683
  170        1.246   2.462   0.000   3.709
  171        1.240   2.448   0.000   3.688
  172        1.241   2.440   0.000   3.681
  173        1.253   2.411   0.000   3.664
  174        1.241   2.460   0.000   3.701
  175        1.239   2.454   0.000   3.693
  176        1.242   2.460   0.000   3.702
  177        1.241   2.441   0.000   3.682
  178        1.239   2.453   0.000   3.693
  179        1.239   2.456   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.451   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.451   0.000   3.691
  184        1.240   2.449   0.000   3.689
  185        1.248   2.429   0.000   3.677
  186        1.240   2.441   0.000   3.682
  187        1.242   2.437   0.000   3.679
  188        1.257   2.400   0.000   3.658
  189        1.242   2.463   0.000   3.705
  190        1.240   2.452   0.000   3.692
  191        1.246   2.437   0.000   3.683
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.689
  194        1.240   2.451   0.000   3.691
  195        1.239   2.453   0.000   3.692
  196        1.239   2.452   0.000   3.691
  197        1.239   2.453   0.000   3.692
  198        1.239   2.452   0.000   3.691
  199        1.241   2.449   0.000   3.689
  200        1.239   2.452   0.000   3.691
  201        1.240   2.450   0.000   3.689
  202        1.240   2.451   0.000   3.691
  203        1.239   2.447   0.000   3.687
  204        1.240   2.450   0.000   3.690
  205        1.240   2.448   0.000   3.688
  206        1.244   2.464   0.000   3.708
  207        1.240   2.442   0.000   3.682
  208        1.239   2.453   0.000   3.692
  209        1.240   2.449   0.000   3.689
  210        1.240   2.450   0.000   3.689
  211        1.239   2.453   0.000   3.692
  212        1.239   2.450   0.000   3.690
  213        1.239   2.454   0.000   3.693
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.240   2.450   0.000   3.689
  217        1.240   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.691
  221        1.239   2.459   0.000   3.698
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   0.000   3.692
  224        1.239   2.459   0.000   3.698
  225        1.239   2.449   0.000   3.689
  226        1.242   2.449   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.454   0.000   3.694
  229        1.242   2.462   0.000   3.703
  230        1.239   2.449   0.000   3.689
  231        1.240   2.449   0.000   3.688
  232        1.241   2.457   0.000   3.697
  233        1.240   2.453   0.000   3.693
  234        1.239   2.453   0.000   3.692
  235        1.239   2.456   0.000   3.695
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.458   0.000   3.697
  242        1.239   2.450   0.000   3.689
  243        1.239   2.452   0.000   3.692
  244        1.253   2.431   0.000   3.684
  245        1.243   2.447   0.000   3.690
  246        1.240   2.445   0.000   3.685
  247        1.250   2.411   0.000   3.661
  248        1.248   2.441   0.000   3.689
  249        1.240   2.454   0.000   3.693
  250        1.240   2.455   0.000   3.696
  251        1.254   2.397   0.000   3.651
  252        1.239   2.452   0.000   3.691
  253        1.239   2.459   0.000   3.698
  254        1.240   2.445   0.000   3.686
  255        1.239   2.449   0.000   3.688
  256        1.242   2.455   0.000   3.697
  257        1.239   2.453   0.000   3.692
  258        1.239   2.450   0.000   3.690
  259        1.249   2.431   0.000   3.680
  260        1.243   2.448   0.000   3.692
  261        1.239   2.452   0.000   3.691
  262        1.246   2.434   0.000   3.680
  263        1.247   2.445   0.000   3.691
  264        1.239   2.456   0.000   3.695
  265        1.244   2.455   0.000   3.699
  266        1.253   2.400   0.000   3.654
  267        1.239   2.455   0.000   3.694
  268        1.240   2.456   0.000   3.697
  269        1.240   2.452   0.000   3.693
  270        1.239   2.450   0.000   3.689
  271        1.240   2.450   0.000   3.690
  272        1.239   2.452   0.000   3.691
  273        1.239   2.450   0.000   3.689
  274        1.242   2.453   0.000   3.696
  275        1.239   2.452   0.000   3.692
  276        1.239   2.449   0.000   3.688
  277        1.239   2.453   0.000   3.691
  278        1.239   2.454   0.000   3.693
  279        1.240   2.451   0.000   3.691
  280        1.242   2.454   0.000   3.697
  281        1.240   2.449   0.000   3.689
  282        1.239   2.448   0.000   3.688
  283        1.239   2.457   0.000   3.697
  284        1.240   2.444   0.000   3.684
  285        1.240   2.447   0.000   3.686
  286        1.239   2.455   0.000   3.695
  287        1.239   2.450   0.000   3.689
  288        1.239   2.451   0.000   3.691
  289        1.240   2.456   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.449   0.000   3.688
  292        1.239   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.457   0.000   3.696
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.689
  298        1.240   2.456   0.000   3.696
  299        1.240   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.182 575.559  56.504 969.245



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000   0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1369: real time      0.1374
    FORLOC:  cpu time      0.0676: real time      0.0678
    FORNL :  cpu time      1.7986: real time      1.8093
    FORCOR:  cpu time      1.1601: real time      1.1634
    FORHAR:  cpu time      0.0704: real time      0.0707
    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  =     -1811.60540077 eV

  energy  without entropy=    -1811.60540076  energy(sigma->0) =    -1811.60540077
 
 d Force = 0.1179255E-02[-0.141E-04, 0.237E-02]  d Energy = 0.1369579E-02-0.190E-03
 d Force =-0.1545359E+00[-0.157E+00,-0.152E+00]  d Ewald  =-0.1545364E+00 0.435E-06


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


    POTLOK:  cpu time      1.1534: real time      1.1571


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.427966    0.097220
  FORCE total and by dimension    1.683895    0.421667
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.0661
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135841.24 KBytes
  max/ min on nodes  :       6983.54       4307.50

    ORTHCH:  cpu time      0.7156: real time      0.7201
     LOOP+:  cpu time     24.2842: real time     24.4457


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


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      0.9939: real time      0.9963
     EDDAV:  cpu time      5.9855: real time      6.0249
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1420: real time      0.1427
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2728: real time      7.3165

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.4091162E-01  (-0.3590097E+01)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8339032 magnetization      -0.0000434

  free energy =  -0.181164622203E+04  energy without entropy=  -0.181164622202E+04


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




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


    POTLOK:  cpu time      0.1593: real time      0.1658
    SETDIJ:  cpu time      1.0004: real time      1.0028
    EDDIAG:  cpu time      0.7309: real time      0.7356
  RMM-DIIS:  cpu time      3.4930: real time      3.5172
    ORTHCH:  cpu time      0.1589: real time      0.1598
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1353: real time      0.1359
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6813: real time      5.7207

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4388941E-01  (-0.5704677E-01)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8310927 magnetization      -0.0000436

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0212
  1.0212

  free energy =  -0.181169011144E+04  energy without entropy=  -0.181169011142E+04


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




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


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      1.0044: real time      1.0072
    EDDIAG:  cpu time      0.7511: real time      0.7559
  RMM-DIIS:  cpu time      3.7050: real time      3.7308
    ORTHCH:  cpu time      0.1623: real time      0.1633
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1378: real time      0.1384
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9119: real time      5.9480

 eigenvalue-minimisations  :  3577
 total energy-change (2. order) :-0.4293344E-02  (-0.8387595E-02)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8316077 magnetization      -0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2435
  1.2435  1.2435

  free energy =  -0.181169440479E+04  energy without entropy=  -0.181169440477E+04


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




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


    POTLOK:  cpu time      0.1604: real time      0.1622
    SETDIJ:  cpu time      0.9994: real time      1.0026
    EDDIAG:  cpu time      0.7531: real time      0.7760
  RMM-DIIS:  cpu time      3.4921: real time      3.5493
    ORTHCH:  cpu time      0.1599: real time      0.1609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1354: real time      0.1361
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7045: real time      5.7912

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1942309E-02  (-0.1080084E-02)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8350180 magnetization       0.0000082

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4394
  2.1216  0.9535  1.2432

  free energy =  -0.181169246248E+04  energy without entropy=  -0.181169246247E+04


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




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


    POTLOK:  cpu time      0.1459: real time      0.1470
    SETDIJ:  cpu time      1.0000: real time      1.0031
    EDDIAG:  cpu time      0.7340: real time      0.7393
  RMM-DIIS:  cpu time      3.4994: real time      3.5269
    ORTHCH:  cpu time      0.1599: real time      0.1610
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1390: real time      0.1396
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6820: real time      5.7208

 eigenvalue-minimisations  :  3436
 total energy-change (2. order) : 0.3904818E-04  (-0.3473140E-03)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8360766 magnetization      -0.0000013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4327
  2.2489  1.2981  1.2981  0.8857

  free energy =  -0.181169242343E+04  energy without entropy=  -0.181169242342E+04


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




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


    POTLOK:  cpu time      0.1669: real time      0.1690
    SETDIJ:  cpu time      1.0111: real time      1.0145
    EDDIAG:  cpu time      0.7412: real time      0.7465
  RMM-DIIS:  cpu time      2.7744: real time      2.7961
    ORTHCH:  cpu time      0.1707: real time      0.1720
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.8659: real time      4.8996

 eigenvalue-minimisations  :  2583
 total energy-change (2. order) :-0.6095150E-04  (-0.7916418E-04)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8360766 magnetization      -0.0000013

  free energy =  -0.181169248438E+04  energy without entropy=  -0.181169248437E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.388   0.375   2.768
    2        1.004   1.378   0.370   2.752
    3        1.006   1.389   0.375   2.770
    4        1.008   1.403   0.382   2.792
    5        1.006   1.389   0.375   2.770
    6        1.006   1.392   0.376   2.774
    7        1.007   1.395   0.378   2.779
    8        1.006   1.389   0.375   2.770
    9        1.006   1.393   0.377   2.776
   10        1.009   1.408   0.384   2.801
   11        1.004   1.379   0.371   2.753
   12        1.005   1.386   0.374   2.765
   13        1.010   1.402   0.380   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.388   0.374   2.767
   16        1.012   1.408   0.390   2.810
   17        1.005   1.388   0.375   2.769
   18        1.006   1.390   0.376   2.772
   19        1.038   1.417   0.402   2.857
   20        1.000   1.372   0.377   2.750
   21        1.005   1.382   0.373   2.760
   22        1.017   1.379   0.377   2.773
   23        1.021   1.405   0.385   2.811
   24        1.001   1.364   0.365   2.730
   25        1.011   1.412   0.387   2.809
   26        1.001   1.312   0.350   2.664
   27        1.007   1.394   0.377   2.778
   28        1.009   1.406   0.384   2.800
   29        1.004   1.379   0.371   2.755
   30        1.005   1.386   0.374   2.765
   31        1.013   1.401   0.388   2.802
   32        1.007   1.395   0.378   2.780
   33        1.007   1.395   0.378   2.780
   34        1.036   1.392   0.409   2.836
   35        0.997   1.351   0.364   2.712
   36        1.008   1.399   0.379   2.786
   37        1.030   1.361   0.378   2.769
   38        1.030   1.395   0.379   2.804
   39        1.002   1.367   0.366   2.735
   40        1.013   1.415   0.388   2.815
   41        1.011   1.377   0.369   2.757
   42        1.007   1.396   0.379   2.781
   43        1.011   1.409   0.384   2.803
   44        1.007   1.394   0.377   2.778
   45        1.005   1.387   0.374   2.766
   46        1.005   1.385   0.374   2.764
   47        1.005   1.384   0.373   2.762
   48        1.004   1.380   0.371   2.756
   49        1.012   1.400   0.387   2.799
   50        1.005   1.388   0.375   2.768
   51        1.006   1.386   0.374   2.766
   52        1.010   1.405   0.390   2.805
   53        1.008   1.401   0.381   2.790
   54        1.008   1.402   0.381   2.791
   55        1.008   1.397   0.382   2.787
   56        1.000   1.321   0.354   2.675
   57        1.006   1.391   0.376   2.774
   58        1.005   1.388   0.375   2.769
   59        1.006   1.391   0.376   2.773
   60        1.006   1.388   0.375   2.768
   61        1.005   1.385   0.373   2.763
   62        1.005   1.388   0.374   2.768
   63        1.005   1.386   0.374   2.766
   64        1.011   1.412   0.385   2.808
   65        1.006   1.393   0.377   2.776
   66        1.005   1.384   0.373   2.761
   67        1.006   1.391   0.376   2.773
   68        1.006   1.393   0.377   2.776
   69        1.005   1.384   0.373   2.762
   70        1.011   1.411   0.385   2.806
   71        1.005   1.385   0.373   2.763
   72        1.005   1.385   0.373   2.763
   73        1.007   1.396   0.378   2.781
   74        1.004   1.379   0.371   2.754
   75        1.006   1.392   0.377   2.774
   76        1.004   1.383   0.373   2.760
   77        1.006   1.393   0.378   2.777
   78        1.006   1.389   0.375   2.769
   79        1.006   1.394   0.378   2.779
   80        1.007   1.409   0.386   2.802
   81        1.004   1.380   0.371   2.755
   82        1.006   1.387   0.375   2.768
   83        1.001   1.361   0.364   2.726
   84        1.008   1.400   0.380   2.788
   85        1.006   1.393   0.377   2.776
   86        1.008   1.401   0.381   2.790
   87        1.004   1.374   0.368   2.746
   88        1.006   1.391   0.376   2.772
   89        1.006   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.769
   91        1.007   1.395   0.378   2.780
   92        1.008   1.400   0.381   2.789
   93        1.006   1.388   0.375   2.769
   94        1.012   1.404   0.389   2.805
   95        1.011   1.401   0.390   2.802
   96        1.003   1.375   0.369   2.747
   97        1.000   1.309   0.348   2.656
   98        0.998   1.275   0.397   2.671
   99        1.004   1.383   0.375   2.761
  100        1.006   1.387   0.376   2.769
  101        1.017   1.399   0.384   2.800
  102        1.007   1.397   0.379   2.783
  103        1.006   1.392   0.377   2.775
  104        1.010   1.406   0.383   2.799
  105        1.005   1.382   0.372   2.760
  106        1.005   1.384   0.373   2.763
  107        1.006   1.391   0.377   2.774
  108        1.006   1.388   0.374   2.767
  109        1.011   1.393   0.383   2.787
  110        1.005   1.383   0.382   2.770
  111        1.005   1.383   0.372   2.759
  112        1.004   1.370   0.376   2.750
  113        1.006   1.347   0.367   2.720
  114        1.008   1.397   0.379   2.784
  115        1.004   1.378   0.372   2.754
  116        1.020   1.380   0.380   2.780
  117        1.007   1.400   0.381   2.788
  118        1.006   1.392   0.377   2.775
  119        1.008   1.396   0.378   2.782
  120        1.007   1.390   0.375   2.772
  121        1.005   1.387   0.374   2.767
  122        1.006   1.392   0.377   2.775
  123        1.006   1.389   0.375   2.771
  124        1.005   1.388   0.375   2.769
  125        1.006   1.391   0.377   2.774
  126        1.006   1.389   0.375   2.770
  127        1.005   1.387   0.375   2.767
  128        1.004   1.380   0.372   2.756
  129        1.007   1.393   0.377   2.776
  130        1.005   1.385   0.374   2.763
  131        1.007   1.395   0.379   2.782
  132        1.005   1.379   0.371   2.754
  133        1.006   1.391   0.376   2.773
  134        1.009   1.403   0.382   2.794
  135        1.005   1.381   0.371   2.757
  136        1.005   1.388   0.375   2.768
  137        1.009   1.408   0.383   2.800
  138        1.005   1.385   0.374   2.764
  139        1.005   1.388   0.375   2.769
  140        1.006   1.389   0.375   2.770
  141        1.006   1.387   0.374   2.767
  142        1.005   1.385   0.373   2.763
  143        1.004   1.380   0.372   2.756
  144        1.005   1.387   0.374   2.766
  145        1.006   1.390   0.376   2.771
  146        1.008   1.405   0.382   2.796
  147        1.005   1.385   0.374   2.764
  148        1.005   1.389   0.375   2.770
  149        1.007   1.398   0.380   2.784
  150        1.006   1.392   0.376   2.774
  151        1.239   2.455   0.000   3.694
  152        1.239   2.458   0.000   3.697
  153        1.239   2.449   0.000   3.688
  154        1.239   2.454   0.000   3.693
  155        1.239   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.447   0.000   3.687
  159        1.240   2.450   0.000   3.689
  160        1.239   2.453   0.000   3.692
  161        1.239   2.456   0.000   3.695
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.691
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.692
  166        1.240   2.453   0.000   3.693
  167        1.239   2.458   0.000   3.696
  168        1.240   2.450   0.000   3.689
  169        1.242   2.442   0.000   3.684
  170        1.246   2.457   0.000   3.704
  171        1.240   2.448   0.000   3.688
  172        1.241   2.440   0.000   3.681
  173        1.254   2.411   0.000   3.665
  174        1.241   2.462   0.000   3.704
  175        1.240   2.453   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.439   0.000   3.680
  178        1.239   2.453   0.000   3.693
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.690
  181        1.240   2.451   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.451   0.000   3.691
  184        1.240   2.451   0.000   3.691
  185        1.248   2.430   0.000   3.678
  186        1.241   2.440   0.000   3.681
  187        1.242   2.439   0.000   3.681
  188        1.257   2.404   0.000   3.662
  189        1.242   2.465   0.000   3.707
  190        1.240   2.453   0.000   3.692
  191        1.246   2.437   0.000   3.683
  192        1.240   2.448   0.000   3.688
  193        1.240   2.451   0.000   3.691
  194        1.240   2.454   0.000   3.693
  195        1.239   2.451   0.000   3.691
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.449   0.000   3.689
  202        1.240   2.453   0.000   3.693
  203        1.239   2.447   0.000   3.686
  204        1.240   2.451   0.000   3.691
  205        1.240   2.450   0.000   3.689
  206        1.244   2.456   0.000   3.701
  207        1.240   2.441   0.000   3.681
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.240   2.448   0.000   3.688
  211        1.239   2.451   0.000   3.691
  212        1.239   2.451   0.000   3.690
  213        1.239   2.452   0.000   3.691
  214        1.240   2.449   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.689
  217        1.240   2.450   0.000   3.689
  218        1.239   2.451   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.458   0.000   3.697
  222        1.239   2.451   0.000   3.691
  223        1.239   2.452   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.690
  226        1.242   2.449   0.000   3.691
  227        1.240   2.450   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.242   2.462   0.000   3.703
  230        1.239   2.450   0.000   3.689
  231        1.240   2.448   0.000   3.688
  232        1.241   2.456   0.000   3.697
  233        1.240   2.455   0.000   3.695
  234        1.239   2.454   0.000   3.693
  235        1.239   2.456   0.000   3.695
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.689
  238        1.239   2.454   0.000   3.694
  239        1.240   2.450   0.000   3.689
  240        1.239   2.451   0.000   3.690
  241        1.239   2.458   0.000   3.697
  242        1.239   2.449   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.255   2.429   0.000   3.684
  245        1.243   2.446   0.000   3.689
  246        1.240   2.446   0.000   3.686
  247        1.250   2.407   0.000   3.657
  248        1.248   2.440   0.000   3.688
  249        1.240   2.453   0.000   3.693
  250        1.241   2.458   0.000   3.698
  251        1.253   2.399   0.000   3.652
  252        1.239   2.451   0.000   3.691
  253        1.239   2.459   0.000   3.699
  254        1.240   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.453   0.000   3.695
  257        1.239   2.451   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.248   2.431   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.452   0.000   3.691
  262        1.248   2.433   0.000   3.681
  263        1.246   2.450   0.000   3.696
  264        1.239   2.457   0.000   3.696
  265        1.244   2.453   0.000   3.696
  266        1.253   2.401   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.458   0.000   3.699
  269        1.240   2.454   0.000   3.694
  270        1.239   2.451   0.000   3.691
  271        1.240   2.451   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.454   0.000   3.696
  275        1.239   2.453   0.000   3.692
  276        1.239   2.449   0.000   3.688
  277        1.239   2.454   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.239   2.452   0.000   3.692
  280        1.242   2.454   0.000   3.697
  281        1.240   2.447   0.000   3.687
  282        1.239   2.450   0.000   3.690
  283        1.239   2.455   0.000   3.695
  284        1.240   2.443   0.000   3.683
  285        1.240   2.448   0.000   3.687
  286        1.239   2.455   0.000   3.694
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.239   2.457   0.000   3.697
  290        1.239   2.453   0.000   3.692
  291        1.239   2.450   0.000   3.690
  292        1.239   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.693
  294        1.239   2.451   0.000   3.691
  295        1.239   2.455   0.000   3.694
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.689
  298        1.240   2.454   0.000   3.694
  299        1.240   2.452   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.177 575.549  56.501 969.227



 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
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1344: real time      0.1351
    FORLOC:  cpu time      0.0677: real time      0.0680
    FORNL :  cpu time      1.8237: real time      1.8380
    FORCOR:  cpu time      1.1604: real time      1.1642
    FORHAR:  cpu time      0.0705: real time      0.0708
    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  =     -1811.69248438 eV

  energy  without entropy=    -1811.69248437  energy(sigma->0) =    -1811.69248437
 
 d Force = 0.8569561E-01[ 0.176E-01, 0.154E+00]  d Energy = 0.8708361E-01-0.139E-02
 d Force =-0.2926169E+00[-0.473E+00,-0.112E+00]  d Ewald  =-0.2923301E+00-0.287E-03


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


    POTLOK:  cpu time      1.1422: real time      1.1462


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.272708    0.074125
  FORCE total and by dimension    1.283881    0.257905
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.087084  1 .order   -0.085696   -0.153830   -0.017561
  (g-gl).g = 0.135E+00      g.g   = 0.137E+00  gl.gl    = 0.204E+00
 g(Force)  = 0.137E+00   g(Stress)= 0.000E+00 ortho     =-0.121E-03
 gamma     =   0.66080
 trial     =   1.12521
 opt step  =   1.26093  (harmonic =   1.27022) maximal distance =0.03569219
 next E    = -1811.693546   (d E  =  -0.08815)


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


    WAVPRE:  cpu time      0.0613: real time      0.0983
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135844.28 KBytes
  max/ min on nodes  :       6984.22       4308.44

    ORTHCH:  cpu time      0.7125: real time      0.7175
     LOOP+:  cpu time     40.3332: real time     40.6820


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


    POTLOK:  cpu time      0.1462: real time      0.1473
    SETDIJ:  cpu time      0.9944: real time      0.9970
     EDDAV:  cpu time      7.0289: real time      7.0773
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1404: real time      0.1410
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.3137: real time      8.3665

 eigenvalue-minimisations  :  4048
 total energy-change (2. order) :-0.5480614E-03  (-0.5237928E-01)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8347741 magnetization      -0.0000072

  free energy =  -0.181169297149E+04  energy without entropy=  -0.181169297148E+04


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




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


    POTLOK:  cpu time      0.1492: real time      0.1501
    SETDIJ:  cpu time      1.0011: real time      1.0037
    EDDIAG:  cpu time      0.7626: real time      0.7758
  RMM-DIIS:  cpu time      3.4656: real time      3.5002
    ORTHCH:  cpu time      0.1674: real time      0.1684
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1404: real time      0.1410
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6907: real time      5.7437

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6882825E-03  (-0.8614378E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8349160 magnetization      -0.0000047

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0083
  1.0083

  free energy =  -0.181169365977E+04  energy without entropy=  -0.181169365976E+04


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




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


    POTLOK:  cpu time      0.1462: real time      0.1472
    SETDIJ:  cpu time      2.1375: real time      2.1424
    EDDIAG:  cpu time      0.7327: real time      0.7375
  RMM-DIIS:  cpu time      3.0077: real time      3.0340
    ORTHCH:  cpu time      0.1573: real time      0.1582
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      6.1825: real time      6.2202

 eigenvalue-minimisations  :  2875
 total energy-change (2. order) :-0.8271018E-04  (-0.1328148E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8349160 magnetization      -0.0000047

  free energy =  -0.181169374248E+04  energy without entropy=  -0.181169374247E+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        1.004   1.378   0.370   2.752
    3        1.006   1.389   0.375   2.770
    4        1.008   1.403   0.382   2.792
    5        1.006   1.389   0.375   2.770
    6        1.006   1.392   0.377   2.774
    7        1.007   1.395   0.378   2.780
    8        1.006   1.389   0.375   2.770
    9        1.006   1.393   0.377   2.776
   10        1.009   1.409   0.384   2.802
   11        1.004   1.378   0.370   2.753
   12        1.005   1.386   0.374   2.765
   13        1.010   1.402   0.380   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.767
   16        1.012   1.408   0.390   2.810
   17        1.005   1.389   0.375   2.769
   18        1.006   1.390   0.376   2.772
   19        1.039   1.417   0.403   2.859
   20        1.000   1.373   0.378   2.751
   21        1.005   1.382   0.372   2.759
   22        1.017   1.378   0.377   2.773
   23        1.021   1.406   0.385   2.812
   24        1.001   1.364   0.365   2.731
   25        1.011   1.411   0.387   2.809
   26        1.001   1.312   0.350   2.664
   27        1.007   1.394   0.377   2.777
   28        1.009   1.406   0.383   2.799
   29        1.004   1.378   0.371   2.753
   30        1.005   1.386   0.374   2.764
   31        1.013   1.401   0.388   2.802
   32        1.007   1.395   0.378   2.779
   33        1.007   1.395   0.378   2.781
   34        1.035   1.392   0.409   2.835
   35        0.997   1.352   0.364   2.713
   36        1.008   1.399   0.379   2.786
   37        1.030   1.360   0.378   2.768
   38        1.030   1.396   0.380   2.806
   39        1.002   1.367   0.366   2.735
   40        1.013   1.415   0.388   2.815
   41        1.011   1.377   0.369   2.758
   42        1.007   1.396   0.379   2.781
   43        1.011   1.409   0.384   2.804
   44        1.007   1.393   0.377   2.777
   45        1.005   1.387   0.374   2.766
   46        1.005   1.385   0.374   2.764
   47        1.005   1.384   0.373   2.762
   48        1.004   1.380   0.371   2.755
   49        1.012   1.399   0.387   2.798
   50        1.005   1.388   0.375   2.768
   51        1.006   1.386   0.374   2.766
   52        1.010   1.405   0.390   2.805
   53        1.008   1.402   0.382   2.792
   54        1.008   1.403   0.381   2.792
   55        1.008   1.396   0.381   2.786
   56        1.000   1.320   0.354   2.675
   57        1.006   1.391   0.376   2.774
   58        1.005   1.389   0.375   2.770
   59        1.006   1.391   0.376   2.773
   60        1.006   1.388   0.375   2.768
   61        1.005   1.385   0.373   2.762
   62        1.005   1.387   0.374   2.767
   63        1.005   1.386   0.374   2.765
   64        1.011   1.412   0.385   2.808
   65        1.006   1.393   0.377   2.777
   66        1.005   1.384   0.373   2.762
   67        1.006   1.391   0.376   2.773
   68        1.006   1.392   0.377   2.775
   69        1.005   1.384   0.373   2.761
   70        1.011   1.411   0.385   2.807
   71        1.005   1.385   0.373   2.763
   72        1.005   1.385   0.373   2.763
   73        1.007   1.396   0.378   2.781
   74        1.004   1.379   0.371   2.754
   75        1.006   1.392   0.377   2.775
   76        1.004   1.382   0.373   2.759
   77        1.006   1.393   0.378   2.777
   78        1.006   1.389   0.375   2.769
   79        1.006   1.394   0.379   2.779
   80        1.007   1.409   0.386   2.803
   81        1.004   1.380   0.371   2.755
   82        1.006   1.387   0.375   2.768
   83        1.001   1.360   0.364   2.725
   84        1.008   1.401   0.380   2.789
   85        1.006   1.393   0.377   2.776
   86        1.008   1.401   0.382   2.791
   87        1.004   1.375   0.369   2.747
   88        1.006   1.390   0.376   2.772
   89        1.006   1.393   0.377   2.776
   90        1.005   1.389   0.375   2.769
   91        1.007   1.396   0.378   2.780
   92        1.008   1.400   0.380   2.788
   93        1.006   1.388   0.375   2.768
   94        1.012   1.403   0.389   2.804
   95        1.011   1.401   0.390   2.802
   96        1.003   1.375   0.369   2.747
   97        1.000   1.308   0.348   2.656
   98        0.998   1.274   0.396   2.668
   99        1.004   1.383   0.375   2.762
  100        1.006   1.387   0.375   2.768
  101        1.017   1.399   0.384   2.799
  102        1.007   1.396   0.379   2.782
  103        1.006   1.392   0.377   2.775
  104        1.010   1.406   0.384   2.799
  105        1.005   1.382   0.372   2.759
  106        1.005   1.384   0.373   2.762
  107        1.006   1.391   0.377   2.774
  108        1.006   1.388   0.374   2.768
  109        1.011   1.393   0.383   2.787
  110        1.005   1.383   0.382   2.770
  111        1.004   1.382   0.372   2.759
  112        1.003   1.370   0.376   2.750
  113        1.006   1.348   0.368   2.722
  114        1.008   1.397   0.378   2.783
  115        1.004   1.379   0.372   2.755
  116        1.020   1.379   0.380   2.779
  117        1.007   1.400   0.381   2.788
  118        1.006   1.392   0.377   2.775
  119        1.008   1.396   0.379   2.783
  120        1.007   1.390   0.375   2.773
  121        1.005   1.386   0.374   2.765
  122        1.006   1.393   0.377   2.776
  123        1.006   1.390   0.375   2.771
  124        1.005   1.388   0.375   2.769
  125        1.006   1.391   0.377   2.774
  126        1.006   1.389   0.375   2.769
  127        1.005   1.387   0.375   2.767
  128        1.004   1.379   0.372   2.756
  129        1.007   1.393   0.377   2.776
  130        1.005   1.385   0.374   2.764
  131        1.007   1.394   0.379   2.780
  132        1.005   1.379   0.371   2.754
  133        1.006   1.391   0.376   2.774
  134        1.009   1.404   0.382   2.795
  135        1.005   1.381   0.371   2.757
  136        1.005   1.388   0.375   2.768
  137        1.009   1.408   0.383   2.800
  138        1.005   1.385   0.373   2.764
  139        1.005   1.388   0.375   2.769
  140        1.006   1.389   0.376   2.770
  141        1.006   1.387   0.374   2.767
  142        1.005   1.385   0.373   2.763
  143        1.004   1.380   0.372   2.756
  144        1.005   1.387   0.374   2.766
  145        1.006   1.390   0.375   2.771
  146        1.008   1.405   0.382   2.796
  147        1.005   1.386   0.374   2.764
  148        1.006   1.390   0.376   2.771
  149        1.007   1.398   0.379   2.784
  150        1.006   1.392   0.377   2.775
  151        1.239   2.455   0.000   3.694
  152        1.239   2.458   0.000   3.697
  153        1.239   2.449   0.000   3.688
  154        1.239   2.454   0.000   3.693
  155        1.239   2.449   0.000   3.688
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.447   0.000   3.687
  159        1.240   2.449   0.000   3.689
  160        1.239   2.452   0.000   3.692
  161        1.239   2.456   0.000   3.695
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.691
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.692
  166        1.240   2.453   0.000   3.693
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.443   0.000   3.684
  170        1.246   2.457   0.000   3.703
  171        1.240   2.448   0.000   3.688
  172        1.241   2.440   0.000   3.681
  173        1.254   2.411   0.000   3.665
  174        1.241   2.463   0.000   3.704
  175        1.240   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.439   0.000   3.680
  178        1.239   2.453   0.000   3.693
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.690
  181        1.240   2.451   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.451   0.000   3.691
  184        1.240   2.452   0.000   3.691
  185        1.248   2.430   0.000   3.678
  186        1.241   2.440   0.000   3.681
  187        1.242   2.439   0.000   3.681
  188        1.257   2.405   0.000   3.662
  189        1.242   2.466   0.000   3.708
  190        1.240   2.453   0.000   3.693
  191        1.246   2.437   0.000   3.683
  192        1.240   2.448   0.000   3.688
  193        1.240   2.451   0.000   3.691
  194        1.240   2.454   0.000   3.694
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.449   0.000   3.689
  202        1.240   2.453   0.000   3.693
  203        1.239   2.446   0.000   3.686
  204        1.240   2.451   0.000   3.691
  205        1.240   2.450   0.000   3.690
  206        1.244   2.455   0.000   3.700
  207        1.240   2.441   0.000   3.681
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.240   2.448   0.000   3.688
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   2.449   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.689
  217        1.240   2.450   0.000   3.689
  218        1.239   2.451   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.452   0.000   3.691
  223        1.239   2.452   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.451   0.000   3.690
  226        1.242   2.449   0.000   3.691
  227        1.240   2.450   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.242   2.462   0.000   3.703
  230        1.239   2.450   0.000   3.689
  231        1.240   2.448   0.000   3.688
  232        1.241   2.456   0.000   3.697
  233        1.240   2.455   0.000   3.695
  234        1.239   2.454   0.000   3.693
  235        1.239   2.456   0.000   3.695
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.689
  238        1.239   2.455   0.000   3.694
  239        1.240   2.450   0.000   3.689
  240        1.239   2.451   0.000   3.690
  241        1.239   2.458   0.000   3.697
  242        1.239   2.449   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.255   2.429   0.000   3.684
  245        1.243   2.445   0.000   3.689
  246        1.240   2.447   0.000   3.686
  247        1.250   2.406   0.000   3.656
  248        1.248   2.440   0.000   3.687
  249        1.240   2.453   0.000   3.693
  250        1.241   2.458   0.000   3.698
  251        1.253   2.399   0.000   3.653
  252        1.239   2.451   0.000   3.691
  253        1.239   2.459   0.000   3.699
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.695
  257        1.239   2.451   0.000   3.690
  258        1.239   2.453   0.000   3.692
  259        1.248   2.431   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.452   0.000   3.691
  262        1.248   2.433   0.000   3.681
  263        1.246   2.451   0.000   3.697
  264        1.239   2.457   0.000   3.696
  265        1.244   2.453   0.000   3.696
  266        1.253   2.401   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.699
  269        1.240   2.454   0.000   3.694
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.454   0.000   3.696
  275        1.239   2.453   0.000   3.692
  276        1.239   2.449   0.000   3.688
  277        1.239   2.454   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.452   0.000   3.692
  280        1.242   2.454   0.000   3.697
  281        1.240   2.447   0.000   3.687
  282        1.239   2.451   0.000   3.690
  283        1.239   2.455   0.000   3.695
  284        1.240   2.443   0.000   3.683
  285        1.240   2.448   0.000   3.687
  286        1.239   2.455   0.000   3.694
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.239   2.457   0.000   3.697
  290        1.239   2.453   0.000   3.692
  291        1.239   2.450   0.000   3.690
  292        1.239   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.692
  294        1.239   2.451   0.000   3.691
  295        1.239   2.455   0.000   3.694
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.454   0.000   3.693
  299        1.240   2.451   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.176 575.548  56.501 969.226



 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      0.1352: real time      0.1358
    FORLOC:  cpu time      0.0680: real time      0.0681
    FORNL :  cpu time      1.8259: real time      1.8374
    FORCOR:  cpu time      1.1618: real time      1.1650
    FORHAR:  cpu time      0.0703: real time      0.0705
    MIXING:  cpu time      0.0024: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.69374248 eV

  energy  without entropy=    -1811.69374247  energy(sigma->0) =    -1811.69374248
 
 d Force = 0.1082552E-02[ 0.470E-04, 0.212E-02]  d Energy = 0.1258103E-02-0.176E-03
 d Force =-0.5971525E-01[-0.624E-01,-0.571E-01]  d Ewald  =-0.5971611E-01 0.856E-06


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


    POTLOK:  cpu time      1.1539: real time      1.1572


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.330723    0.081648
  FORCE total and by dimension    1.414184    0.278562
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0610: real time      0.0963
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135830.30 KBytes
  max/ min on nodes  :       6983.55       4307.15

    ORTHCH:  cpu time      0.7058: real time      0.7139
     LOOP+:  cpu time     25.4121: real time     25.6213


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


    POTLOK:  cpu time      0.1472: real time      0.1482
    SETDIJ:  cpu time      0.9922: real time      0.9949
     EDDAV:  cpu time      7.8917: real time      7.9447
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1393: real time      0.1400
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      9.1744: real time      9.2318

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2091409E-01  (-0.3169577E+01)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8315169 magnetization      -0.0000115

  free energy =  -0.181171457387E+04  energy without entropy=  -0.181171457386E+04


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




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


    POTLOK:  cpu time      0.1655: real time      0.1696
    SETDIJ:  cpu time      0.9902: real time      0.9930
    EDDIAG:  cpu time      0.7335: real time      0.7387
  RMM-DIIS:  cpu time      3.5301: real time      3.5587
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.1380: real time      0.1386
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7195: real time      5.7617

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3788928E-01  (-0.4948408E-01)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8290300 magnetization      -0.0000092

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0212
  1.0212

  free energy =  -0.181175246315E+04  energy without entropy=  -0.181175246314E+04


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




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


    POTLOK:  cpu time      0.1582: real time      0.1601
    SETDIJ:  cpu time      1.0043: real time      1.0069
    EDDIAG:  cpu time      0.7771: real time      0.7916
  RMM-DIIS:  cpu time      3.6306: real time      3.6561
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1348: real time      0.1354
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8661: real time      5.9121

 eigenvalue-minimisations  :  3523
 total energy-change (2. order) :-0.3611667E-02  (-0.7077609E-02)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8294654 magnetization      -0.0000086

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2151
  1.2151  1.2151

  free energy =  -0.181175607482E+04  energy without entropy=  -0.181175607480E+04


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




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


    POTLOK:  cpu time      0.1466: real time      0.1476
    SETDIJ:  cpu time      0.9993: real time      1.0019
    EDDIAG:  cpu time      0.7326: real time      0.7372
  RMM-DIIS:  cpu time      3.4539: real time      3.4833
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1398: real time      0.1404
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.6350: real time      5.6742

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) : 0.1545547E-02  (-0.9582380E-03)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8320458 magnetization      -0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4540
  2.1605  0.9265  1.2750

  free energy =  -0.181175452927E+04  energy without entropy=  -0.181175452926E+04


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




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


    POTLOK:  cpu time      0.1598: real time      0.1622
    SETDIJ:  cpu time      1.0014: real time      1.0039
    EDDIAG:  cpu time      0.7303: real time      0.7351
  RMM-DIIS:  cpu time      3.5326: real time      3.5571
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1355: real time      0.1361
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7223: real time      5.7580

 eigenvalue-minimisations  :  3441
 total energy-change (2. order) : 0.3139918E-04  (-0.3240659E-03)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8330026 magnetization      -0.0000038

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4378
  2.1590  0.8769  1.3577  1.3577

  free energy =  -0.181175449787E+04  energy without entropy=  -0.181175449786E+04


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1478
    SETDIJ:  cpu time      0.9970: real time      0.9996
    EDDIAG:  cpu time      0.7330: real time      0.7380
  RMM-DIIS:  cpu time      2.7056: real time      2.7248
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7415: real time      4.7701

 eigenvalue-minimisations  :  2542
 total energy-change (2. order) :-0.5525583E-04  (-0.7503391E-04)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8330026 magnetization      -0.0000038

  free energy =  -0.181175455313E+04  energy without entropy=  -0.181175455312E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.771
    2        1.004   1.379   0.371   2.754
    3        1.006   1.389   0.375   2.770
    4        1.007   1.401   0.381   2.789
    5        1.007   1.395   0.377   2.779
    6        1.006   1.392   0.377   2.775
    7        1.008   1.402   0.381   2.791
    8        1.007   1.395   0.378   2.781
    9        1.006   1.391   0.376   2.773
   10        1.009   1.405   0.383   2.797
   11        1.004   1.378   0.370   2.753
   12        1.005   1.384   0.373   2.762
   13        1.010   1.403   0.381   2.794
   14        1.005   1.388   0.375   2.768
   15        1.005   1.386   0.374   2.765
   16        1.013   1.412   0.392   2.817
   17        1.005   1.385   0.374   2.764
   18        1.007   1.395   0.378   2.779
   19        1.038   1.405   0.396   2.839
   20        1.000   1.371   0.376   2.746
   21        1.005   1.380   0.371   2.756
   22        1.017   1.371   0.374   2.762
   23        1.022   1.409   0.387   2.817
   24        1.002   1.370   0.367   2.739
   25        1.011   1.414   0.388   2.813
   26        1.001   1.311   0.349   2.661
   27        1.006   1.392   0.377   2.775
   28        1.009   1.403   0.382   2.795
   29        1.004   1.374   0.369   2.747
   30        1.005   1.386   0.374   2.765
   31        1.013   1.399   0.387   2.799
   32        1.006   1.392   0.377   2.775
   33        1.007   1.394   0.378   2.779
   34        1.036   1.403   0.415   2.854
   35        0.998   1.359   0.368   2.726
   36        1.008   1.399   0.379   2.786
   37        1.032   1.360   0.378   2.769
   38        1.029   1.411   0.387   2.827
   39        1.002   1.368   0.367   2.737
   40        1.012   1.413   0.387   2.812
   41        1.011   1.381   0.371   2.763
   42        1.007   1.394   0.378   2.779
   43        1.012   1.412   0.385   2.809
   44        1.007   1.393   0.377   2.776
   45        1.006   1.390   0.375   2.771
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.767
   48        1.005   1.382   0.372   2.759
   49        1.013   1.403   0.389   2.805
   50        1.006   1.390   0.376   2.772
   51        1.006   1.388   0.375   2.768
   52        1.010   1.402   0.389   2.800
   53        1.008   1.401   0.381   2.789
   54        1.007   1.399   0.380   2.786
   55        1.007   1.389   0.378   2.773
   56        1.000   1.317   0.352   2.669
   57        1.007   1.393   0.377   2.776
   58        1.006   1.393   0.377   2.776
   59        1.006   1.388   0.375   2.769
   60        1.006   1.391   0.376   2.773
   61        1.005   1.388   0.375   2.768
   62        1.005   1.387   0.374   2.767
   63        1.005   1.386   0.374   2.765
   64        1.011   1.410   0.384   2.805
   65        1.005   1.389   0.376   2.770
   66        1.005   1.388   0.375   2.768
   67        1.007   1.396   0.379   2.782
   68        1.006   1.393   0.377   2.776
   69        1.005   1.384   0.373   2.761
   70        1.010   1.407   0.382   2.799
   71        1.005   1.384   0.373   2.762
   72        1.006   1.389   0.375   2.770
   73        1.007   1.395   0.378   2.779
   74        1.004   1.380   0.371   2.756
   75        1.006   1.388   0.375   2.769
   76        1.004   1.379   0.371   2.754
   77        1.005   1.389   0.376   2.770
   78        1.006   1.390   0.376   2.771
   79        1.007   1.397   0.380   2.784
   80        1.006   1.403   0.384   2.793
   81        1.004   1.380   0.371   2.756
   82        1.006   1.386   0.375   2.766
   83        1.000   1.357   0.362   2.719
   84        1.009   1.403   0.381   2.793
   85        1.006   1.390   0.376   2.771
   86        1.008   1.401   0.382   2.791
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.768
   89        1.006   1.394   0.378   2.777
   90        1.006   1.390   0.376   2.771
   91        1.006   1.394   0.377   2.778
   92        1.008   1.400   0.381   2.789
   93        1.006   1.388   0.375   2.769
   94        1.013   1.408   0.391   2.812
   95        1.012   1.406   0.393   2.810
   96        1.003   1.374   0.369   2.746
   97        0.999   1.308   0.348   2.655
   98        0.997   1.274   0.397   2.668
   99        1.004   1.384   0.375   2.763
  100        1.006   1.387   0.376   2.769
  101        1.018   1.400   0.386   2.803
  102        1.006   1.395   0.378   2.780
  103        1.006   1.393   0.377   2.777
  104        1.010   1.407   0.384   2.801
  105        1.004   1.378   0.370   2.753
  106        1.004   1.380   0.371   2.756
  107        1.006   1.387   0.375   2.767
  108        1.006   1.390   0.376   2.772
  109        1.011   1.393   0.384   2.787
  110        1.004   1.379   0.379   2.762
  111        1.004   1.381   0.372   2.758
  112        1.005   1.379   0.380   2.765
  113        1.008   1.360   0.373   2.740
  114        1.008   1.394   0.377   2.779
  115        1.005   1.382   0.374   2.760
  116        1.021   1.382   0.382   2.785
  117        1.007   1.400   0.381   2.788
  118        1.007   1.394   0.378   2.779
  119        1.008   1.397   0.379   2.784
  120        1.006   1.389   0.375   2.770
  121        1.004   1.380   0.371   2.756
  122        1.006   1.390   0.376   2.772
  123        1.005   1.384   0.373   2.762
  124        1.004   1.381   0.372   2.757
  125        1.006   1.390   0.376   2.771
  126        1.005   1.386   0.374   2.764
  127        1.005   1.386   0.374   2.765
  128        1.004   1.377   0.371   2.752
  129        1.006   1.391   0.376   2.774
  130        1.006   1.391   0.376   2.773
  131        1.007   1.392   0.377   2.776
  132        1.005   1.382   0.372   2.759
  133        1.007   1.395   0.378   2.780
  134        1.009   1.403   0.382   2.794
  135        1.005   1.381   0.372   2.757
  136        1.005   1.386   0.374   2.765
  137        1.009   1.405   0.382   2.796
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.386   0.374   2.766
  141        1.005   1.387   0.374   2.767
  142        1.006   1.388   0.374   2.768
  143        1.005   1.383   0.373   2.761
  144        1.006   1.388   0.375   2.769
  145        1.005   1.385   0.373   2.764
  146        1.007   1.398   0.379   2.785
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.006   1.395   0.378   2.780
  150        1.006   1.393   0.377   2.777
  151        1.239   2.453   0.000   3.692
  152        1.239   2.458   0.000   3.697
  153        1.239   2.449   0.000   3.689
  154        1.239   2.455   0.000   3.694
  155        1.239   2.450   0.000   3.690
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.447   0.000   3.686
  159        1.240   2.450   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.454   0.000   3.693
  165        1.239   2.451   0.000   3.691
  166        1.240   2.453   0.000   3.694
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.242   2.443   0.000   3.684
  170        1.246   2.461   0.000   3.707
  171        1.240   2.446   0.000   3.686
  172        1.241   2.442   0.000   3.682
  173        1.254   2.409   0.000   3.663
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.691
  176        1.243   2.463   0.000   3.706
  177        1.241   2.440   0.000   3.680
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.697
  180        1.239   2.451   0.000   3.690
  181        1.240   2.451   0.000   3.692
  182        1.239   2.452   0.000   3.691
  183        1.240   2.451   0.000   3.691
  184        1.239   2.453   0.000   3.692
  185        1.246   2.433   0.000   3.679
  186        1.241   2.440   0.000   3.681
  187        1.242   2.441   0.000   3.683
  188        1.257   2.404   0.000   3.661
  189        1.242   2.466   0.000   3.707
  190        1.240   2.453   0.000   3.693
  191        1.246   2.436   0.000   3.681
  192        1.240   2.448   0.000   3.688
  193        1.239   2.452   0.000   3.692
  194        1.239   2.455   0.000   3.694
  195        1.239   2.451   0.000   3.690
  196        1.239   2.448   0.000   3.688
  197        1.239   2.453   0.000   3.692
  198        1.239   2.450   0.000   3.689
  199        1.241   2.450   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.449   0.000   3.689
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.452   0.000   3.692
  205        1.240   2.450   0.000   3.690
  206        1.244   2.459   0.000   3.703
  207        1.240   2.441   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.452   0.000   3.691
  210        1.240   2.449   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.691
  213        1.239   2.450   0.000   3.689
  214        1.239   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.449   0.000   3.689
  217        1.240   2.451   0.000   3.691
  218        1.239   2.449   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.452   0.000   3.691
  221        1.239   2.457   0.000   3.696
  222        1.239   2.451   0.000   3.690
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.691
  229        1.242   2.463   0.000   3.705
  230        1.239   2.451   0.000   3.690
  231        1.240   2.448   0.000   3.688
  232        1.241   2.455   0.000   3.695
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.694
  235        1.239   2.457   0.000   3.697
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.455   0.000   3.694
  239        1.240   2.450   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.457   0.000   3.695
  242        1.239   2.447   0.000   3.687
  243        1.239   2.453   0.000   3.692
  244        1.257   2.424   0.000   3.680
  245        1.243   2.445   0.000   3.689
  246        1.239   2.446   0.000   3.686
  247        1.250   2.407   0.000   3.657
  248        1.247   2.446   0.000   3.693
  249        1.239   2.453   0.000   3.692
  250        1.241   2.457   0.000   3.698
  251        1.253   2.400   0.000   3.653
  252        1.239   2.451   0.000   3.690
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.684
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.247   2.431   0.000   3.679
  260        1.243   2.447   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.249   2.432   0.000   3.681
  263        1.245   2.454   0.000   3.699
  264        1.239   2.456   0.000   3.695
  265        1.243   2.451   0.000   3.695
  266        1.253   2.401   0.000   3.654
  267        1.240   2.451   0.000   3.691
  268        1.240   2.460   0.000   3.700
  269        1.240   2.455   0.000   3.695
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.243   2.453   0.000   3.696
  281        1.240   2.447   0.000   3.688
  282        1.239   2.450   0.000   3.690
  283        1.239   2.455   0.000   3.695
  284        1.240   2.443   0.000   3.684
  285        1.240   2.449   0.000   3.688
  286        1.239   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.239   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.453   0.000   3.692
  294        1.239   2.451   0.000   3.691
  295        1.239   2.455   0.000   3.694
  296        1.239   2.448   0.000   3.688
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.240   2.451   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.174 575.564  56.507 969.246



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -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      0.1464
    FORLOC:  cpu time      0.0680: real time      0.0681
    FORNL :  cpu time      1.8137: real time      1.8254
    FORCOR:  cpu time      1.1623: real time      1.1656
    FORHAR:  cpu time      0.0710: real time      0.0712
    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  =     -1811.75455313 eV

  energy  without entropy=    -1811.75455312  energy(sigma->0) =    -1811.75455312
 
 d Force = 0.5960137E-01[ 0.774E-02, 0.111E+00]  d Energy = 0.6081064E-01-0.121E-02
 d Force =-0.5084395E+00[-0.669E+00,-0.348E+00]  d Ewald  =-0.5082012E+00-0.238E-03


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


    POTLOK:  cpu time      1.1573: real time      1.1612


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.312861    0.061424
  FORCE total and by dimension    1.063896    0.227101
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.060811  1 .order   -0.059601   -0.111459   -0.007743
  (g-gl).g = 0.956E-01      g.g   = 0.965E-01  gl.gl    = 0.137E+00
 g(Force)  = 0.965E-01   g(Stress)= 0.000E+00 ortho     = 0.346E-03
 gamma     =   0.69867
 trial     =   1.15235
 opt step  =   1.23240  (harmonic =   1.23839) maximal distance =0.02323867
 next E    = -1811.754822   (d E  =  -0.06108)


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


    WAVPRE:  cpu time      0.0607: real time      0.0685
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135835.57 KBytes
  max/ min on nodes  :       6983.49       4307.23

    ORTHCH:  cpu time      0.7437: real time      0.7483
     LOOP+:  cpu time     42.1182: real time     42.4158


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


    POTLOK:  cpu time      0.1466: real time      0.1476
    SETDIJ:  cpu time      0.9935: real time      0.9963
     EDDAV:  cpu time      7.0177: real time      7.0935
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1415: real time      0.1422
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.3031: real time      8.3835

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.1750097E-03  (-0.1532360E-01)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8319100 magnetization      -0.0000024

  free energy =  -0.181175467288E+04  energy without entropy=  -0.181175467287E+04


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




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


    POTLOK:  cpu time      0.1469: real time      0.1479
    SETDIJ:  cpu time      0.9954: real time      0.9980
    EDDIAG:  cpu time      0.7438: real time      0.7484
  RMM-DIIS:  cpu time      3.4541: real time      3.4872
    ORTHCH:  cpu time      0.1575: real time      0.1585
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.1363: real time      0.1369
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6401: real time      5.6830

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2066326E-03  (-0.2539701E-03)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8320596 magnetization      -0.0000022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0050
  1.0050

  free energy =  -0.181175487951E+04  energy without entropy=  -0.181175487950E+04


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




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


    POTLOK:  cpu time      0.1469: real time      0.1479
    SETDIJ:  cpu time      0.9949: real time      0.9975
    EDDIAG:  cpu time      0.7384: real time      0.7430
  RMM-DIIS:  cpu time      2.4790: real time      2.4959
    ORTHCH:  cpu time      0.1569: real time      0.1579
       DOS:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.5179: real time      4.5441

 eigenvalue-minimisations  :  2298
 total energy-change (2. order) :-0.2546460E-04  (-0.3766306E-04)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8320596 magnetization      -0.0000022

  free energy =  -0.181175490498E+04  energy without entropy=  -0.181175490497E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.771
    2        1.004   1.379   0.371   2.754
    3        1.006   1.389   0.375   2.770
    4        1.007   1.401   0.381   2.789
    5        1.007   1.395   0.378   2.780
    6        1.006   1.392   0.377   2.775
    7        1.008   1.402   0.381   2.792
    8        1.007   1.396   0.378   2.781
    9        1.006   1.391   0.376   2.773
   10        1.009   1.405   0.383   2.796
   11        1.004   1.378   0.370   2.753
   12        1.005   1.384   0.373   2.762
   13        1.010   1.403   0.381   2.794
   14        1.005   1.388   0.375   2.768
   15        1.005   1.386   0.374   2.765
   16        1.013   1.412   0.392   2.817
   17        1.005   1.385   0.374   2.763
   18        1.007   1.395   0.378   2.780
   19        1.038   1.404   0.396   2.837
   20        1.000   1.370   0.376   2.746
   21        1.005   1.380   0.371   2.755
   22        1.017   1.371   0.373   2.761
   23        1.022   1.409   0.387   2.818
   24        1.002   1.370   0.368   2.740
   25        1.011   1.414   0.388   2.814
   26        1.001   1.311   0.349   2.661
   27        1.006   1.392   0.377   2.775
   28        1.009   1.403   0.382   2.794
   29        1.004   1.374   0.369   2.746
   30        1.005   1.386   0.374   2.765
   31        1.013   1.399   0.387   2.798
   32        1.006   1.392   0.377   2.775
   33        1.007   1.394   0.377   2.778
   34        1.036   1.403   0.415   2.855
   35        0.998   1.360   0.368   2.727
   36        1.008   1.399   0.379   2.786
   37        1.032   1.359   0.378   2.769
   38        1.029   1.412   0.387   2.828
   39        1.002   1.368   0.367   2.737
   40        1.012   1.413   0.387   2.812
   41        1.011   1.381   0.371   2.764
   42        1.007   1.394   0.378   2.779
   43        1.012   1.413   0.386   2.810
   44        1.007   1.393   0.377   2.776
   45        1.006   1.390   0.376   2.771
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.767
   48        1.005   1.382   0.372   2.759
   49        1.013   1.403   0.389   2.806
   50        1.006   1.390   0.376   2.772
   51        1.006   1.388   0.375   2.769
   52        1.010   1.402   0.389   2.800
   53        1.008   1.401   0.381   2.789
   54        1.007   1.399   0.380   2.786
   55        1.007   1.388   0.377   2.772
   56        1.000   1.316   0.352   2.668
   57        1.007   1.393   0.377   2.776
   58        1.006   1.393   0.378   2.777
   59        1.006   1.388   0.375   2.768
   60        1.006   1.391   0.376   2.774
   61        1.005   1.388   0.375   2.768
   62        1.005   1.387   0.374   2.767
   63        1.005   1.386   0.374   2.765
   64        1.011   1.410   0.384   2.805
   65        1.005   1.389   0.376   2.770
   66        1.005   1.388   0.375   2.768
   67        1.007   1.396   0.379   2.782
   68        1.006   1.393   0.377   2.776
   69        1.005   1.384   0.373   2.761
   70        1.010   1.406   0.382   2.798
   71        1.005   1.384   0.373   2.761
   72        1.006   1.390   0.375   2.771
   73        1.007   1.395   0.378   2.779
   74        1.004   1.380   0.371   2.756
   75        1.006   1.388   0.375   2.768
   76        1.004   1.379   0.371   2.754
   77        1.005   1.388   0.376   2.769
   78        1.006   1.390   0.376   2.772
   79        1.007   1.397   0.380   2.784
   80        1.006   1.403   0.383   2.793
   81        1.004   1.380   0.371   2.756
   82        1.006   1.386   0.375   2.766
   83        1.000   1.356   0.362   2.718
   84        1.009   1.404   0.381   2.794
   85        1.006   1.390   0.375   2.771
   86        1.008   1.401   0.382   2.791
   87        1.004   1.379   0.371   2.755
   88        1.005   1.388   0.375   2.768
   89        1.006   1.394   0.378   2.777
   90        1.006   1.390   0.376   2.771
   91        1.006   1.394   0.377   2.777
   92        1.008   1.400   0.381   2.789
   93        1.006   1.388   0.375   2.769
   94        1.013   1.409   0.391   2.813
   95        1.012   1.406   0.393   2.810
   96        1.003   1.374   0.369   2.746
   97        0.999   1.308   0.348   2.654
   98        0.997   1.274   0.397   2.669
   99        1.004   1.384   0.375   2.763
  100        1.006   1.387   0.376   2.769
  101        1.018   1.400   0.386   2.803
  102        1.006   1.395   0.378   2.780
  103        1.007   1.393   0.377   2.777
  104        1.010   1.407   0.384   2.801
  105        1.004   1.378   0.370   2.753
  106        1.004   1.380   0.371   2.755
  107        1.006   1.386   0.375   2.766
  108        1.006   1.390   0.376   2.772
  109        1.011   1.393   0.384   2.787
  110        1.004   1.378   0.379   2.762
  111        1.004   1.381   0.372   2.758
  112        1.005   1.380   0.381   2.766
  113        1.008   1.361   0.373   2.742
  114        1.008   1.394   0.377   2.779
  115        1.005   1.382   0.374   2.761
  116        1.021   1.382   0.382   2.786
  117        1.007   1.400   0.381   2.788
  118        1.007   1.395   0.378   2.779
  119        1.008   1.397   0.379   2.784
  120        1.006   1.389   0.375   2.770
  121        1.004   1.380   0.371   2.755
  122        1.006   1.390   0.376   2.772
  123        1.005   1.384   0.373   2.762
  124        1.004   1.380   0.372   2.756
  125        1.006   1.390   0.376   2.771
  126        1.005   1.385   0.373   2.764
  127        1.005   1.386   0.374   2.765
  128        1.004   1.377   0.371   2.752
  129        1.006   1.391   0.376   2.774
  130        1.006   1.391   0.377   2.773
  131        1.007   1.391   0.377   2.775
  132        1.005   1.383   0.372   2.760
  133        1.007   1.395   0.378   2.780
  134        1.009   1.403   0.382   2.793
  135        1.005   1.381   0.372   2.757
  136        1.005   1.386   0.374   2.764
  137        1.009   1.405   0.382   2.796
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.386   0.374   2.766
  141        1.005   1.387   0.374   2.767
  142        1.006   1.388   0.375   2.768
  143        1.005   1.383   0.373   2.761
  144        1.006   1.388   0.375   2.769
  145        1.005   1.385   0.373   2.763
  146        1.007   1.398   0.379   2.784
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.006   1.395   0.378   2.780
  150        1.006   1.393   0.377   2.777
  151        1.239   2.453   0.000   3.692
  152        1.239   2.458   0.000   3.697
  153        1.239   2.449   0.000   3.689
  154        1.239   2.455   0.000   3.694
  155        1.239   2.450   0.000   3.690
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.447   0.000   3.686
  159        1.240   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.691
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.454   0.000   3.693
  165        1.239   2.451   0.000   3.690
  166        1.240   2.453   0.000   3.694
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.242   2.443   0.000   3.684
  170        1.246   2.461   0.000   3.707
  171        1.240   2.446   0.000   3.686
  172        1.241   2.442   0.000   3.682
  173        1.254   2.409   0.000   3.663
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.691
  176        1.243   2.463   0.000   3.706
  177        1.241   2.440   0.000   3.681
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.697
  180        1.239   2.451   0.000   3.690
  181        1.240   2.451   0.000   3.692
  182        1.239   2.452   0.000   3.691
  183        1.240   2.451   0.000   3.691
  184        1.239   2.453   0.000   3.693
  185        1.246   2.433   0.000   3.679
  186        1.240   2.440   0.000   3.681
  187        1.242   2.442   0.000   3.683
  188        1.257   2.403   0.000   3.660
  189        1.242   2.466   0.000   3.707
  190        1.240   2.453   0.000   3.693
  191        1.246   2.435   0.000   3.681
  192        1.240   2.448   0.000   3.688
  193        1.239   2.452   0.000   3.692
  194        1.239   2.455   0.000   3.694
  195        1.239   2.451   0.000   3.690
  196        1.239   2.448   0.000   3.687
  197        1.239   2.453   0.000   3.692
  198        1.239   2.450   0.000   3.689
  199        1.241   2.450   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.449   0.000   3.689
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.452   0.000   3.692
  205        1.240   2.450   0.000   3.690
  206        1.244   2.459   0.000   3.704
  207        1.240   2.441   0.000   3.682
  208        1.239   2.451   0.000   3.691
  209        1.240   2.452   0.000   3.691
  210        1.240   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.691
  213        1.239   2.450   0.000   3.689
  214        1.239   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.449   0.000   3.689
  217        1.240   2.451   0.000   3.691
  218        1.239   2.449   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.452   0.000   3.691
  221        1.239   2.457   0.000   3.696
  222        1.239   2.451   0.000   3.690
  223        1.239   2.452   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.691
  229        1.242   2.463   0.000   3.705
  230        1.239   2.451   0.000   3.690
  231        1.240   2.448   0.000   3.688
  232        1.241   2.454   0.000   3.695
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.694
  235        1.239   2.457   0.000   3.697
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.455   0.000   3.694
  239        1.240   2.450   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.456   0.000   3.695
  242        1.239   2.447   0.000   3.687
  243        1.239   2.453   0.000   3.692
  244        1.257   2.423   0.000   3.680
  245        1.243   2.445   0.000   3.689
  246        1.239   2.446   0.000   3.686
  247        1.250   2.407   0.000   3.657
  248        1.247   2.446   0.000   3.693
  249        1.239   2.453   0.000   3.692
  250        1.241   2.457   0.000   3.698
  251        1.253   2.400   0.000   3.654
  252        1.239   2.451   0.000   3.690
  253        1.239   2.459   0.000   3.698
  254        1.240   2.443   0.000   3.684
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.247   2.431   0.000   3.679
  260        1.243   2.447   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.249   2.431   0.000   3.680
  263        1.245   2.454   0.000   3.699
  264        1.239   2.456   0.000   3.695
  265        1.243   2.451   0.000   3.695
  266        1.253   2.401   0.000   3.654
  267        1.240   2.451   0.000   3.691
  268        1.240   2.460   0.000   3.700
  269        1.240   2.455   0.000   3.695
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.693
  280        1.243   2.453   0.000   3.696
  281        1.240   2.447   0.000   3.688
  282        1.239   2.450   0.000   3.690
  283        1.239   2.455   0.000   3.695
  284        1.240   2.443   0.000   3.684
  285        1.240   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.692
  294        1.239   2.451   0.000   3.691
  295        1.239   2.455   0.000   3.694
  296        1.239   2.448   0.000   3.688
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.451   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.174 575.565  56.508 969.247



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000  -0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.1373
    FORLOC:  cpu time      0.0645: real time      0.0678
    FORNL :  cpu time      1.7993: real time      1.8100
    FORCOR:  cpu time      1.1598: real time      1.1632
    FORHAR:  cpu time      0.0710: real time      0.0713
    MIXING:  cpu time      0.0024: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.75490498 eV

  energy  without entropy=    -1811.75490497  energy(sigma->0) =    -1811.75490497
 
 d Force = 0.2720534E-03[ 0.624E-05, 0.538E-03]  d Energy = 0.3518510E-03-0.798E-04
 d Force =-0.4726758E-01[-0.480E-01,-0.465E-01]  d Ewald  =-0.4726891E-01 0.133E-05


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


    POTLOK:  cpu time      1.1439: real time      1.1473


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.350310    0.065278
  FORCE total and by dimension    1.130657    0.256682
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0610: real time      0.0675
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135847.29 KBytes
  max/ min on nodes  :       6983.56       4305.64

    ORTHCH:  cpu time      0.7573: real time      0.7617
     LOOP+:  cpu time     23.6984: real time     23.9025


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1601: real time      0.1613
    SETDIJ:  cpu time      0.9925: real time      0.9953
     EDDAV:  cpu time      5.9969: real time      6.0397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1436: real time      0.1442
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.2969: real time      7.3445

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1257161E-01  (-0.2015897E+01)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8306428 magnetization      -0.0000360

  free energy =  -0.181176745112E+04  energy without entropy=  -0.181176745111E+04


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1495: real time      0.1803
    SETDIJ:  cpu time      0.9884: real time      0.9910
    EDDIAG:  cpu time      0.7361: real time      0.7407
  RMM-DIIS:  cpu time      3.4959: real time      3.5304
    ORTHCH:  cpu time      0.1626: real time      0.1636
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1354: real time      0.1359
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6718: real time      5.7459

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2519085E-01  (-0.3198649E-01)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8291818 magnetization      -0.0000262

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0286
  1.0286

  free energy =  -0.181179264197E+04  energy without entropy=  -0.181179264197E+04


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1672: real time      0.1687
    SETDIJ:  cpu time      0.9991: real time      1.0017
    EDDIAG:  cpu time      0.7573: real time      0.7622
  RMM-DIIS:  cpu time      3.6468: real time      3.6716
    ORTHCH:  cpu time      0.2074: real time      0.2085
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1388: real time      0.1394
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.9211: real time      5.9566

 eigenvalue-minimisations  :  3555
 total energy-change (2. order) :-0.2550803E-02  (-0.4659866E-02)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8298151 magnetization      -0.0000214

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2328
  1.2328  1.2328

  free energy =  -0.181179519277E+04  energy without entropy=  -0.181179519277E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1478
    SETDIJ:  cpu time      1.0014: real time      1.0040
    EDDIAG:  cpu time      0.7487: real time      0.7534
  RMM-DIIS:  cpu time      3.4664: real time      3.4904
    ORTHCH:  cpu time      0.1583: real time      0.1592
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1370: real time      0.1376
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6626: real time      5.6966

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) : 0.1010380E-02  (-0.5923156E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8315489 magnetization      -0.0000132

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4526
  2.1723  0.9443  1.2412

  free energy =  -0.181179418240E+04  energy without entropy=  -0.181179418239E+04


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1631: real time      0.1648
    SETDIJ:  cpu time      0.9949: real time      0.9974
    EDDIAG:  cpu time      0.7317: real time      0.7365
  RMM-DIIS:  cpu time      3.4534: real time      3.4773
    ORTHCH:  cpu time      0.1605: real time      0.1615
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.5049: real time      5.5388

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) : 0.3097164E-04  (-0.1977232E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8315489 magnetization      -0.0000132

  free energy =  -0.181179415142E+04  energy without entropy=  -0.181179415142E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.376   2.772
    2        1.004   1.380   0.371   2.756
    3        1.005   1.387   0.375   2.767
    4        1.007   1.401   0.381   2.790
    5        1.007   1.396   0.378   2.781
    6        1.006   1.393   0.377   2.777
    7        1.008   1.403   0.382   2.792
    8        1.007   1.397   0.379   2.783
    9        1.006   1.391   0.376   2.773
   10        1.008   1.400   0.380   2.788
   11        1.004   1.380   0.371   2.756
   12        1.005   1.385   0.373   2.763
   13        1.010   1.404   0.381   2.795
   14        1.005   1.386   0.374   2.764
   15        1.005   1.386   0.373   2.764
   16        1.012   1.407   0.390   2.809
   17        1.004   1.383   0.373   2.760
   18        1.007   1.395   0.378   2.780
   19        1.040   1.403   0.396   2.839
   20        1.000   1.371   0.376   2.747
   21        1.004   1.378   0.371   2.753
   22        1.016   1.364   0.370   2.750
   23        1.021   1.406   0.385   2.812
   24        1.003   1.372   0.368   2.743
   25        1.012   1.417   0.389   2.818
   26        1.001   1.312   0.349   2.663
   27        1.006   1.392   0.376   2.774
   28        1.009   1.404   0.382   2.795
   29        1.004   1.376   0.370   2.750
   30        1.005   1.386   0.374   2.766
   31        1.012   1.397   0.387   2.796
   32        1.006   1.391   0.376   2.774
   33        1.006   1.391   0.376   2.773
   34        1.037   1.409   0.418   2.864
   35        0.998   1.358   0.367   2.723
   36        1.008   1.400   0.379   2.788
   37        1.033   1.357   0.377   2.766
   38        1.028   1.417   0.390   2.835
   39        1.002   1.371   0.368   2.741
   40        1.012   1.410   0.385   2.807
   41        1.011   1.380   0.371   2.761
   42        1.007   1.394   0.377   2.778
   43        1.011   1.412   0.386   2.809
   44        1.006   1.391   0.376   2.774
   45        1.006   1.390   0.376   2.772
   46        1.005   1.383   0.373   2.761
   47        1.005   1.390   0.376   2.771
   48        1.005   1.386   0.374   2.765
   49        1.013   1.403   0.389   2.805
   50        1.006   1.392   0.377   2.775
   51        1.006   1.391   0.376   2.774
   52        1.009   1.397   0.386   2.793
   53        1.008   1.400   0.380   2.787
   54        1.006   1.392   0.376   2.775
   55        1.007   1.389   0.377   2.773
   56        1.000   1.315   0.351   2.666
   57        1.007   1.393   0.377   2.777
   58        1.006   1.394   0.378   2.778
   59        1.006   1.389   0.375   2.769
   60        1.006   1.390   0.376   2.772
   61        1.006   1.391   0.376   2.773
   62        1.006   1.390   0.376   2.772
   63        1.005   1.388   0.375   2.767
   64        1.010   1.407   0.382   2.800
   65        1.005   1.386   0.374   2.766
   66        1.005   1.389   0.375   2.769
   67        1.008   1.399   0.380   2.787
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.769
   70        1.009   1.404   0.381   2.794
   71        1.004   1.382   0.372   2.758
   72        1.006   1.390   0.376   2.772
   73        1.006   1.394   0.377   2.777
   74        1.004   1.378   0.370   2.752
   75        1.005   1.385   0.373   2.764
   76        1.003   1.377   0.370   2.751
   77        1.005   1.389   0.376   2.769
   78        1.006   1.392   0.376   2.774
   79        1.007   1.399   0.381   2.787
   80        1.007   1.406   0.385   2.798
   81        1.005   1.382   0.372   2.758
   82        1.005   1.385   0.375   2.765
   83        1.000   1.355   0.361   2.717
   84        1.009   1.402   0.381   2.792
   85        1.006   1.392   0.376   2.774
   86        1.008   1.401   0.382   2.791
   87        1.005   1.381   0.371   2.757
   88        1.005   1.387   0.374   2.767
   89        1.006   1.395   0.378   2.779
   90        1.005   1.389   0.375   2.770
   91        1.006   1.391   0.376   2.773
   92        1.008   1.401   0.381   2.790
   93        1.006   1.390   0.376   2.772
   94        1.013   1.408   0.391   2.811
   95        1.011   1.405   0.393   2.809
   96        1.003   1.375   0.369   2.748
   97        1.000   1.313   0.350   2.664
   98        0.998   1.272   0.395   2.665
   99        1.003   1.380   0.374   2.757
  100        1.007   1.390   0.377   2.773
  101        1.017   1.399   0.385   2.802
  102        1.007   1.399   0.380   2.786
  103        1.007   1.394   0.377   2.778
  104        1.010   1.407   0.384   2.800
  105        1.004   1.378   0.370   2.752
  106        1.004   1.379   0.371   2.753
  107        1.006   1.389   0.376   2.770
  108        1.006   1.390   0.376   2.772
  109        1.011   1.395   0.385   2.790
  110        1.004   1.378   0.380   2.762
  111        1.004   1.383   0.373   2.760
  112        1.006   1.386   0.383   2.776
  113        1.009   1.363   0.374   2.745
  114        1.008   1.395   0.378   2.780
  115        1.004   1.380   0.373   2.757
  116        1.019   1.384   0.382   2.785
  117        1.007   1.400   0.381   2.788
  118        1.006   1.394   0.378   2.778
  119        1.007   1.393   0.377   2.777
  120        1.006   1.389   0.375   2.771
  121        1.005   1.383   0.372   2.759
  122        1.005   1.387   0.375   2.767
  123        1.005   1.383   0.372   2.761
  124        1.004   1.376   0.369   2.749
  125        1.006   1.390   0.376   2.772
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.004   1.378   0.372   2.753
  129        1.007   1.394   0.377   2.778
  130        1.006   1.390   0.376   2.772
  131        1.008   1.401   0.382   2.792
  132        1.005   1.383   0.373   2.761
  133        1.007   1.396   0.378   2.781
  134        1.009   1.404   0.382   2.795
  135        1.005   1.382   0.372   2.759
  136        1.005   1.386   0.374   2.765
  137        1.008   1.404   0.381   2.793
  138        1.005   1.385   0.374   2.764
  139        1.005   1.389   0.375   2.769
  140        1.005   1.385   0.374   2.763
  141        1.005   1.387   0.374   2.767
  142        1.006   1.390   0.376   2.771
  143        1.005   1.384   0.373   2.762
  144        1.006   1.389   0.375   2.771
  145        1.005   1.387   0.374   2.766
  146        1.007   1.395   0.377   2.780
  147        1.005   1.384   0.373   2.762
  148        1.005   1.385   0.373   2.763
  149        1.006   1.394   0.378   2.778
  150        1.006   1.389   0.375   2.769
  151        1.239   2.452   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.450   0.000   3.689
  154        1.239   2.455   0.000   3.695
  155        1.239   2.450   0.000   3.689
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.447   0.000   3.686
  159        1.239   2.452   0.000   3.692
  160        1.239   2.451   0.000   3.691
  161        1.239   2.456   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.689
  164        1.239   2.455   0.000   3.694
  165        1.239   2.450   0.000   3.690
  166        1.240   2.453   0.000   3.693
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.442   0.000   3.683
  170        1.246   2.460   0.000   3.706
  171        1.240   2.446   0.000   3.686
  172        1.241   2.442   0.000   3.683
  173        1.254   2.408   0.000   3.662
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.441   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.691
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.239   2.454   0.000   3.694
  185        1.245   2.438   0.000   3.684
  186        1.240   2.442   0.000   3.683
  187        1.242   2.442   0.000   3.683
  188        1.257   2.406   0.000   3.663
  189        1.242   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.693
  191        1.246   2.438   0.000   3.684
  192        1.240   2.448   0.000   3.688
  193        1.239   2.452   0.000   3.691
  194        1.239   2.453   0.000   3.693
  195        1.239   2.451   0.000   3.691
  196        1.239   2.448   0.000   3.687
  197        1.239   2.453   0.000   3.692
  198        1.239   2.450   0.000   3.689
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.689
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.688
  204        1.240   2.452   0.000   3.692
  205        1.240   2.451   0.000   3.690
  206        1.244   2.457   0.000   3.701
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.691
  210        1.240   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   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.691
  218        1.239   2.448   0.000   3.687
  219        1.239   2.452   0.000   3.692
  220        1.239   2.452   0.000   3.691
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.689
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.462   0.000   3.703
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.694
  235        1.239   2.458   0.000   3.697
  236        1.240   2.446   0.000   3.687
  237        1.239   2.448   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.450   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.447   0.000   3.686
  243        1.239   2.453   0.000   3.692
  244        1.257   2.424   0.000   3.682
  245        1.243   2.447   0.000   3.690
  246        1.239   2.446   0.000   3.686
  247        1.250   2.409   0.000   3.659
  248        1.247   2.448   0.000   3.695
  249        1.239   2.455   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.253   2.401   0.000   3.654
  252        1.239   2.450   0.000   3.690
  253        1.239   2.459   0.000   3.698
  254        1.240   2.443   0.000   3.684
  255        1.239   2.448   0.000   3.688
  256        1.242   2.452   0.000   3.694
  257        1.239   2.453   0.000   3.692
  258        1.239   2.452   0.000   3.691
  259        1.247   2.434   0.000   3.681
  260        1.243   2.447   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.250   2.429   0.000   3.679
  263        1.245   2.454   0.000   3.699
  264        1.239   2.455   0.000   3.694
  265        1.243   2.452   0.000   3.696
  266        1.253   2.402   0.000   3.655
  267        1.240   2.452   0.000   3.691
  268        1.240   2.459   0.000   3.699
  269        1.240   2.453   0.000   3.693
  270        1.239   2.452   0.000   3.691
  271        1.240   2.451   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.450   0.000   3.693
  275        1.239   2.452   0.000   3.691
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.239   2.453   0.000   3.693
  280        1.243   2.452   0.000   3.694
  281        1.240   2.447   0.000   3.687
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.443   0.000   3.684
  285        1.240   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.696
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.689
  289        1.239   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.456   0.000   3.695
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.448   0.000   3.688
  297        1.239   2.450   0.000   3.690
  298        1.240   2.454   0.000   3.693
  299        1.240   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.173 575.573  56.511 969.257



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1371: real time      0.1377
    FORLOC:  cpu time      0.0679: real time      0.0681
    FORNL :  cpu time      1.7988: real time      1.8098
    FORCOR:  cpu time      1.1643: real time      1.1683
    FORHAR:  cpu time      0.0715: real time      0.0718
    MIXING:  cpu time      0.0044: real time      0.0045
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.79415142 eV

  energy  without entropy=    -1811.79415142  energy(sigma->0) =    -1811.79415142
 
 d Force = 0.3866058E-01[ 0.521E-02, 0.721E-01]  d Energy = 0.3924645E-01-0.586E-03
 d Force =-0.5192735E+00[-0.626E+00,-0.413E+00]  d Ewald  =-0.5190788E+00-0.195E-03


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


    POTLOK:  cpu time      1.1546: real time      1.1581


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.165359    0.049383
  FORCE total and by dimension    0.855335    0.143510
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.039246  1 .order   -0.038661   -0.072114   -0.005207
  (g-gl).g = 0.615E-01      g.g   = 0.617E-01  gl.gl    = 0.965E-01
 g(Force)  = 0.617E-01   g(Stress)= 0.000E+00 ortho     = 0.779E-04
 gamma     =   0.63716
 trial     =   1.16836
 opt step  =   1.25929  (harmonic =   1.25929) maximal distance =0.01407092
 next E    = -1811.793768   (d E  =  -0.03886)


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


    WAVPRE:  cpu time      0.0669: real time      0.1017
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135846.79 KBytes
  max/ min on nodes  :       6983.75       4305.02

    ORTHCH:  cpu time      0.7156: real time      0.7200
     LOOP+:  cpu time     35.2771: real time     35.5677


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1910: real time      0.1922
    SETDIJ:  cpu time      0.9976: real time      1.0003
     EDDAV:  cpu time      7.3004: real time      7.4055
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1427: real time      0.1433
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.6353: real time      8.7450

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.6304690E-05  (-0.1241079E-01)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8314500 magnetization      -0.0000088

  free energy =  -0.181179418870E+04  energy without entropy=  -0.181179418870E+04


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1482
    SETDIJ:  cpu time      0.9946: real time      0.9972
    EDDIAG:  cpu time      0.7337: real time      0.7383
  RMM-DIIS:  cpu time      3.4582: real time      3.4877
    ORTHCH:  cpu time      0.1611: real time      0.1620
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1358: real time      0.1364
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6345: real time      5.6738

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2026584E-03  (-0.2359602E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8314817 magnetization      -0.0000055

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0150
  1.0150

  free energy =  -0.181179439136E+04  energy without entropy=  -0.181179439136E+04


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1479
    SETDIJ:  cpu time      0.9964: real time      0.9990
    EDDIAG:  cpu time      0.7354: real time      0.7401
  RMM-DIIS:  cpu time      2.4340: real time      2.4506
    ORTHCH:  cpu time      0.1579: real time      0.1588
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4715: real time      4.4971

 eigenvalue-minimisations  :  2284
 total energy-change (2. order) :-0.2910268E-04  (-0.3740654E-04)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8314817 magnetization      -0.0000055

  free energy =  -0.181179442046E+04  energy without entropy=  -0.181179442046E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.376   2.772
    2        1.004   1.380   0.372   2.756
    3        1.005   1.387   0.374   2.767
    4        1.007   1.401   0.381   2.790
    5        1.007   1.396   0.378   2.781
    6        1.006   1.393   0.377   2.777
    7        1.008   1.403   0.382   2.792
    8        1.007   1.397   0.379   2.783
    9        1.006   1.391   0.376   2.773
   10        1.008   1.399   0.380   2.787
   11        1.004   1.381   0.371   2.757
   12        1.005   1.385   0.373   2.763
   13        1.010   1.404   0.381   2.795
   14        1.005   1.386   0.374   2.764
   15        1.005   1.386   0.373   2.764
   16        1.012   1.407   0.389   2.808
   17        1.004   1.382   0.372   2.759
   18        1.007   1.395   0.378   2.781
   19        1.040   1.404   0.396   2.839
   20        1.000   1.371   0.376   2.747
   21        1.004   1.378   0.371   2.753
   22        1.016   1.363   0.370   2.749
   23        1.021   1.405   0.385   2.811
   24        1.003   1.372   0.368   2.743
   25        1.012   1.417   0.390   2.818
   26        1.001   1.312   0.349   2.663
   27        1.006   1.392   0.376   2.774
   28        1.009   1.404   0.382   2.795
   29        1.004   1.376   0.370   2.750
   30        1.005   1.386   0.374   2.766
   31        1.012   1.397   0.387   2.796
   32        1.006   1.391   0.376   2.774
   33        1.006   1.390   0.376   2.772
   34        1.037   1.410   0.419   2.865
   35        0.998   1.357   0.367   2.722
   36        1.008   1.400   0.379   2.788
   37        1.033   1.356   0.377   2.766
   38        1.028   1.417   0.390   2.836
   39        1.002   1.371   0.368   2.741
   40        1.012   1.410   0.385   2.806
   41        1.010   1.380   0.371   2.761
   42        1.007   1.394   0.377   2.778
   43        1.011   1.412   0.386   2.809
   44        1.006   1.391   0.376   2.774
   45        1.006   1.390   0.376   2.772
   46        1.005   1.383   0.373   2.761
   47        1.006   1.390   0.376   2.771
   48        1.005   1.387   0.374   2.766
   49        1.013   1.403   0.389   2.805
   50        1.006   1.392   0.377   2.775
   51        1.006   1.392   0.376   2.774
   52        1.009   1.397   0.386   2.792
   53        1.007   1.400   0.380   2.787
   54        1.006   1.391   0.376   2.774
   55        1.007   1.389   0.377   2.773
   56        1.000   1.314   0.351   2.666
   57        1.007   1.393   0.377   2.777
   58        1.006   1.394   0.378   2.778
   59        1.006   1.389   0.375   2.769
   60        1.006   1.390   0.376   2.772
   61        1.006   1.391   0.376   2.773
   62        1.006   1.391   0.376   2.772
   63        1.005   1.388   0.375   2.768
   64        1.010   1.407   0.382   2.799
   65        1.005   1.386   0.374   2.765
   66        1.005   1.389   0.375   2.769
   67        1.008   1.399   0.380   2.788
   68        1.006   1.393   0.377   2.776
   69        1.005   1.389   0.375   2.769
   70        1.009   1.404   0.381   2.794
   71        1.004   1.381   0.372   2.757
   72        1.006   1.390   0.376   2.772
   73        1.006   1.394   0.377   2.777
   74        1.004   1.378   0.370   2.751
   75        1.005   1.385   0.373   2.763
   76        1.003   1.377   0.370   2.750
   77        1.005   1.389   0.376   2.769
   78        1.006   1.392   0.377   2.774
   79        1.007   1.399   0.381   2.787
   80        1.007   1.406   0.385   2.799
   81        1.005   1.382   0.372   2.758
   82        1.005   1.385   0.375   2.765
   83        1.000   1.355   0.361   2.716
   84        1.009   1.402   0.381   2.792
   85        1.006   1.392   0.377   2.774
   86        1.008   1.401   0.382   2.791
   87        1.005   1.381   0.372   2.757
   88        1.005   1.387   0.374   2.767
   89        1.006   1.395   0.378   2.779
   90        1.005   1.389   0.375   2.770
   91        1.006   1.391   0.376   2.772
   92        1.008   1.401   0.381   2.790
   93        1.006   1.390   0.376   2.773
   94        1.013   1.408   0.391   2.811
   95        1.011   1.405   0.392   2.808
   96        1.003   1.375   0.369   2.748
   97        1.000   1.314   0.351   2.664
   98        0.998   1.272   0.395   2.665
   99        1.003   1.380   0.374   2.757
  100        1.007   1.390   0.377   2.774
  101        1.017   1.399   0.385   2.802
  102        1.007   1.399   0.380   2.787
  103        1.007   1.394   0.378   2.778
  104        1.010   1.407   0.384   2.800
  105        1.004   1.378   0.370   2.752
  106        1.004   1.378   0.371   2.753
  107        1.006   1.389   0.376   2.770
  108        1.006   1.390   0.376   2.772
  109        1.011   1.395   0.385   2.790
  110        1.004   1.378   0.380   2.762
  111        1.004   1.383   0.373   2.760
  112        1.006   1.386   0.384   2.776
  113        1.009   1.363   0.374   2.746
  114        1.008   1.395   0.378   2.780
  115        1.004   1.380   0.373   2.757
  116        1.019   1.384   0.382   2.785
  117        1.007   1.400   0.381   2.788
  118        1.006   1.394   0.378   2.778
  119        1.007   1.392   0.377   2.776
  120        1.006   1.389   0.375   2.771
  121        1.005   1.383   0.372   2.760
  122        1.005   1.387   0.375   2.767
  123        1.005   1.383   0.372   2.761
  124        1.003   1.375   0.369   2.748
  125        1.006   1.390   0.376   2.772
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.004   1.378   0.372   2.754
  129        1.007   1.394   0.377   2.778
  130        1.006   1.390   0.376   2.771
  131        1.008   1.402   0.382   2.793
  132        1.005   1.383   0.373   2.761
  133        1.007   1.396   0.378   2.781
  134        1.009   1.404   0.383   2.795
  135        1.005   1.382   0.372   2.759
  136        1.005   1.386   0.374   2.766
  137        1.008   1.403   0.381   2.793
  138        1.005   1.385   0.374   2.764
  139        1.005   1.389   0.375   2.769
  140        1.005   1.385   0.374   2.763
  141        1.005   1.387   0.374   2.767
  142        1.006   1.390   0.376   2.772
  143        1.005   1.384   0.373   2.762
  144        1.006   1.389   0.375   2.771
  145        1.005   1.387   0.374   2.766
  146        1.007   1.395   0.377   2.779
  147        1.005   1.384   0.373   2.762
  148        1.005   1.385   0.373   2.762
  149        1.006   1.394   0.378   2.777
  150        1.006   1.388   0.375   2.769
  151        1.239   2.452   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.450   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.450   0.000   3.689
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.447   0.000   3.686
  159        1.240   2.452   0.000   3.692
  160        1.239   2.451   0.000   3.691
  161        1.239   2.456   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.689
  164        1.239   2.455   0.000   3.694
  165        1.239   2.450   0.000   3.690
  166        1.240   2.453   0.000   3.693
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.689
  169        1.242   2.442   0.000   3.683
  170        1.246   2.459   0.000   3.706
  171        1.240   2.446   0.000   3.686
  172        1.241   2.442   0.000   3.683
  173        1.254   2.408   0.000   3.662
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.441   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.691
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.239   2.454   0.000   3.694
  185        1.245   2.438   0.000   3.684
  186        1.240   2.442   0.000   3.683
  187        1.242   2.442   0.000   3.683
  188        1.257   2.406   0.000   3.663
  189        1.242   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.693
  191        1.246   2.438   0.000   3.684
  192        1.240   2.448   0.000   3.688
  193        1.239   2.452   0.000   3.691
  194        1.239   2.453   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.448   0.000   3.687
  197        1.239   2.453   0.000   3.692
  198        1.239   2.450   0.000   3.689
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.689
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.688
  204        1.240   2.452   0.000   3.692
  205        1.240   2.451   0.000   3.690
  206        1.244   2.457   0.000   3.701
  207        1.240   2.442   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.691
  210        1.240   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   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.691
  218        1.239   2.448   0.000   3.687
  219        1.239   2.452   0.000   3.692
  220        1.239   2.452   0.000   3.692
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.689
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.461   0.000   3.703
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.694
  235        1.239   2.458   0.000   3.697
  236        1.240   2.446   0.000   3.687
  237        1.239   2.448   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.447   0.000   3.686
  243        1.239   2.453   0.000   3.692
  244        1.257   2.425   0.000   3.682
  245        1.243   2.448   0.000   3.691
  246        1.239   2.446   0.000   3.686
  247        1.250   2.409   0.000   3.660
  248        1.247   2.448   0.000   3.695
  249        1.239   2.455   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.253   2.401   0.000   3.654
  252        1.239   2.450   0.000   3.690
  253        1.239   2.459   0.000   3.698
  254        1.240   2.443   0.000   3.684
  255        1.239   2.448   0.000   3.688
  256        1.242   2.452   0.000   3.694
  257        1.239   2.453   0.000   3.692
  258        1.239   2.451   0.000   3.691
  259        1.247   2.434   0.000   3.681
  260        1.243   2.447   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.250   2.429   0.000   3.679
  263        1.245   2.455   0.000   3.699
  264        1.239   2.455   0.000   3.694
  265        1.243   2.453   0.000   3.696
  266        1.253   2.402   0.000   3.655
  267        1.240   2.452   0.000   3.691
  268        1.240   2.459   0.000   3.699
  269        1.240   2.453   0.000   3.693
  270        1.239   2.452   0.000   3.691
  271        1.240   2.451   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.450   0.000   3.693
  275        1.239   2.452   0.000   3.691
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.239   2.453   0.000   3.693
  280        1.242   2.452   0.000   3.694
  281        1.240   2.447   0.000   3.687
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.448   0.000   3.688
  286        1.239   2.457   0.000   3.696
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.689
  289        1.239   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.456   0.000   3.695
  293        1.239   2.454   0.000   3.693
  294        1.239   2.450   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.448   0.000   3.688
  297        1.239   2.450   0.000   3.690
  298        1.240   2.454   0.000   3.694
  299        1.240   2.452   0.000   3.692
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.173 575.574  56.511 969.258



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000   0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1404: real time      0.1410
    FORLOC:  cpu time      0.0673: real time      0.0675
    FORNL :  cpu time      1.7999: real time      1.8105
    FORCOR:  cpu time      1.1633: real time      1.1667
    FORHAR:  cpu time      0.0698: real time      0.0700
    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  =     -1811.79442046 eV

  energy  without entropy=    -1811.79442046  energy(sigma->0) =    -1811.79442046
 
 d Force = 0.1745636E-03[-0.561E-04, 0.405E-03]  d Energy = 0.2690374E-03-0.945E-04
 d Force =-0.4936690E-01[-0.500E-01,-0.487E-01]  d Ewald  =-0.4936709E-01 0.189E-06


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


    POTLOK:  cpu time      1.1493: real time      1.1530


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.189832    0.053124
  FORCE total and by dimension    0.920130    0.156650
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     11.2000: real time     11.5198
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135845.48 KBytes
  max/ min on nodes  :       6983.55       4306.35

    ORTHCH:  cpu time      0.7215: real time      0.7261
     LOOP+:  cpu time     35.0967: real time     35.6347


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1477
    SETDIJ:  cpu time      0.9939: real time      0.9965
     EDDAV:  cpu time      5.8811: real time      5.9404
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1435: real time      0.1442
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.1690: real time      7.2326

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9677600E-02  (-0.1375815E+01)
 number of electron    1199.9999925 magnetization       0.0000000
 augmentation part      -31.8311450 magnetization       0.0000024

  free energy =  -0.181180406896E+04  energy without entropy=  -0.181180406895E+04


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1575: real time      0.1774
    SETDIJ:  cpu time      1.0034: real time      1.0061
    EDDIAG:  cpu time      0.7328: real time      0.7375
  RMM-DIIS:  cpu time      3.4764: real time      3.5002
    ORTHCH:  cpu time      0.1598: real time      0.1607
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1359: real time      0.1365
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6699: real time      5.7224

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1696424E-01  (-0.2182130E-01)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8301441 magnetization      -0.0000022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0262
  1.0262

  free energy =  -0.181182103320E+04  energy without entropy=  -0.181182103320E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1483
    SETDIJ:  cpu time      0.9962: real time      0.9987
    EDDIAG:  cpu time      0.7320: real time      0.7369
  RMM-DIIS:  cpu time      3.6407: real time      3.6738
    ORTHCH:  cpu time      0.2186: real time      0.2196
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1475: real time      0.1481
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8874: real time      5.9307

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.1659648E-02  (-0.3074400E-02)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8302447 magnetization       0.0000034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2465
  1.2465  1.2465

  free energy =  -0.181182269285E+04  energy without entropy=  -0.181182269284E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1527: real time      0.1546
    SETDIJ:  cpu time      1.0005: real time      1.0033
    EDDIAG:  cpu time      0.7301: real time      0.7350
  RMM-DIIS:  cpu time      3.4877: real time      3.5126
    ORTHCH:  cpu time      0.1903: real time      0.1913
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1360: real time      0.1366
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7011: real time      5.7372

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.6620802E-03  (-0.4167811E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8315916 magnetization       0.0000034

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4403
  2.1294  0.9290  1.2626

  free energy =  -0.181182203077E+04  energy without entropy=  -0.181182203077E+04


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1759: real time      0.1769
    SETDIJ:  cpu time      1.0273: real time      1.0301
    EDDIAG:  cpu time      0.7382: real time      0.7431
  RMM-DIIS:  cpu time      3.2295: real time      3.2624
    ORTHCH:  cpu time      0.1573: real time      0.1582
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.3299: real time      5.3723

 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.6560898E-05  (-0.1278979E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8315916 magnetization       0.0000034

  free energy =  -0.181182203733E+04  energy without entropy=  -0.181182203733E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.388   0.374   2.768
    2        1.004   1.380   0.371   2.755
    3        1.006   1.388   0.375   2.768
    4        1.007   1.400   0.381   2.788
    5        1.007   1.392   0.376   2.775
    6        1.007   1.395   0.378   2.779
    7        1.008   1.399   0.380   2.787
    8        1.007   1.396   0.378   2.781
    9        1.006   1.392   0.377   2.775
   10        1.008   1.398   0.379   2.785
   11        1.005   1.382   0.372   2.759
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.791
   14        1.005   1.384   0.373   2.761
   15        1.005   1.387   0.374   2.767
   16        1.012   1.406   0.389   2.807
   17        1.005   1.384   0.373   2.762
   18        1.007   1.394   0.377   2.778
   19        1.040   1.406   0.397   2.843
   20        1.000   1.373   0.377   2.750
   21        1.004   1.379   0.371   2.755
   22        1.017   1.364   0.371   2.751
   23        1.021   1.406   0.386   2.813
   24        1.002   1.370   0.367   2.739
   25        1.011   1.414   0.388   2.813
   26        1.002   1.317   0.351   2.669
   27        1.006   1.391   0.376   2.774
   28        1.009   1.402   0.382   2.793
   29        1.004   1.379   0.371   2.754
   30        1.005   1.386   0.374   2.765
   31        1.013   1.398   0.387   2.798
   32        1.007   1.394   0.378   2.778
   33        1.006   1.388   0.375   2.769
   34        1.038   1.417   0.422   2.877
   35        0.997   1.353   0.365   2.716
   36        1.008   1.400   0.379   2.788
   37        1.035   1.359   0.378   2.773
   38        1.027   1.415   0.389   2.831
   39        1.002   1.372   0.369   2.743
   40        1.012   1.411   0.386   2.809
   41        1.010   1.377   0.369   2.756
   42        1.007   1.396   0.378   2.781
   43        1.011   1.407   0.383   2.801
   44        1.006   1.391   0.376   2.774
   45        1.005   1.387   0.374   2.766
   46        1.005   1.383   0.373   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.388   2.803
   50        1.006   1.391   0.376   2.773
   51        1.006   1.391   0.376   2.774
   52        1.009   1.395   0.385   2.789
   53        1.008   1.401   0.381   2.789
   54        1.006   1.390   0.375   2.771
   55        1.008   1.394   0.380   2.782
   56        1.001   1.318   0.352   2.671
   57        1.007   1.394   0.377   2.778
   58        1.006   1.392   0.377   2.775
   59        1.006   1.391   0.376   2.772
   60        1.005   1.386   0.374   2.766
   61        1.005   1.390   0.376   2.771
   62        1.006   1.392   0.376   2.774
   63        1.005   1.387   0.374   2.766
   64        1.010   1.406   0.382   2.798
   65        1.006   1.389   0.375   2.770
   66        1.005   1.386   0.374   2.765
   67        1.007   1.397   0.379   2.784
   68        1.006   1.394   0.377   2.778
   69        1.006   1.390   0.376   2.771
   70        1.010   1.405   0.382   2.796
   71        1.004   1.382   0.372   2.758
   72        1.005   1.387   0.374   2.766
   73        1.007   1.396   0.379   2.781
   74        1.004   1.376   0.369   2.749
   75        1.005   1.385   0.373   2.763
   76        1.003   1.378   0.370   2.751
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.398   0.380   2.785
   80        1.006   1.405   0.385   2.796
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.375   2.765
   83        1.000   1.355   0.361   2.717
   84        1.009   1.401   0.380   2.790
   85        1.007   1.396   0.378   2.781
   86        1.008   1.399   0.380   2.787
   87        1.005   1.380   0.371   2.756
   88        1.005   1.386   0.374   2.764
   89        1.006   1.394   0.378   2.778
   90        1.005   1.387   0.374   2.766
   91        1.006   1.390   0.375   2.770
   92        1.008   1.400   0.380   2.788
   93        1.006   1.390   0.376   2.772
   94        1.013   1.407   0.390   2.810
   95        1.011   1.408   0.394   2.813
   96        1.004   1.378   0.370   2.752
   97        1.001   1.318   0.353   2.672
   98        0.998   1.268   0.392   2.658
   99        1.003   1.380   0.374   2.757
  100        1.007   1.391   0.377   2.775
  101        1.018   1.401   0.386   2.805
  102        1.007   1.401   0.381   2.790
  103        1.006   1.393   0.377   2.776
  104        1.009   1.402   0.381   2.792
  105        1.005   1.381   0.372   2.757
  106        1.004   1.380   0.371   2.755
  107        1.006   1.390   0.377   2.773
  108        1.006   1.389   0.375   2.770
  109        1.011   1.396   0.385   2.792
  110        1.004   1.380   0.381   2.765
  111        1.005   1.385   0.374   2.764
  112        1.006   1.382   0.381   2.768
  113        1.008   1.362   0.373   2.743
  114        1.008   1.396   0.378   2.782
  115        1.004   1.379   0.372   2.756
  116        1.019   1.393   0.386   2.798
  117        1.007   1.402   0.381   2.790
  118        1.006   1.392   0.377   2.775
  119        1.007   1.391   0.376   2.774
  120        1.006   1.390   0.375   2.772
  121        1.005   1.386   0.374   2.766
  122        1.005   1.386   0.374   2.765
  123        1.005   1.387   0.374   2.767
  124        1.004   1.377   0.370   2.751
  125        1.005   1.389   0.376   2.769
  126        1.005   1.387   0.374   2.767
  127        1.005   1.387   0.374   2.767
  128        1.004   1.379   0.372   2.755
  129        1.007   1.396   0.378   2.781
  130        1.005   1.387   0.374   2.766
  131        1.009   1.404   0.383   2.797
  132        1.005   1.382   0.372   2.758
  133        1.006   1.395   0.378   2.779
  134        1.009   1.404   0.382   2.795
  135        1.005   1.381   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.005   1.388   0.375   2.769
  140        1.005   1.384   0.373   2.762
  141        1.006   1.388   0.375   2.768
  142        1.006   1.389   0.375   2.769
  143        1.005   1.382   0.372   2.759
  144        1.006   1.390   0.376   2.772
  145        1.006   1.391   0.376   2.773
  146        1.008   1.399   0.379   2.786
  147        1.004   1.382   0.372   2.758
  148        1.005   1.385   0.373   2.763
  149        1.006   1.395   0.378   2.780
  150        1.005   1.384   0.373   2.762
  151        1.239   2.453   0.000   3.692
  152        1.239   2.454   0.000   3.693
  153        1.239   2.450   0.000   3.689
  154        1.239   2.455   0.000   3.694
  155        1.239   2.450   0.000   3.689
  156        1.240   2.449   0.000   3.689
  157        1.239   2.454   0.000   3.693
  158        1.240   2.446   0.000   3.686
  159        1.240   2.452   0.000   3.692
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.453   0.000   3.693
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.689
  169        1.242   2.441   0.000   3.683
  170        1.246   2.461   0.000   3.707
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.683
  173        1.254   2.406   0.000   3.660
  174        1.241   2.464   0.000   3.705
  175        1.240   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.456   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.449   0.000   3.689
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.456   0.000   3.695
  185        1.245   2.439   0.000   3.684
  186        1.240   2.443   0.000   3.683
  187        1.242   2.441   0.000   3.683
  188        1.257   2.405   0.000   3.662
  189        1.242   2.466   0.000   3.708
  190        1.239   2.454   0.000   3.693
  191        1.245   2.438   0.000   3.683
  192        1.240   2.448   0.000   3.687
  193        1.239   2.451   0.000   3.691
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.690
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.688
  204        1.240   2.452   0.000   3.692
  205        1.239   2.451   0.000   3.690
  206        1.244   2.461   0.000   3.704
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   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   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.687
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.449   0.000   3.689
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.462   0.000   3.704
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.687
  232        1.241   2.454   0.000   3.694
  233        1.240   2.455   0.000   3.695
  234        1.239   2.455   0.000   3.694
  235        1.239   2.457   0.000   3.697
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.688
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.447   0.000   3.687
  243        1.239   2.453   0.000   3.692
  244        1.258   2.421   0.000   3.679
  245        1.243   2.447   0.000   3.690
  246        1.239   2.447   0.000   3.687
  247        1.250   2.410   0.000   3.660
  248        1.247   2.450   0.000   3.697
  249        1.239   2.456   0.000   3.695
  250        1.241   2.457   0.000   3.698
  251        1.253   2.401   0.000   3.654
  252        1.239   2.451   0.000   3.690
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.452   0.000   3.694
  257        1.239   2.453   0.000   3.692
  258        1.239   2.452   0.000   3.692
  259        1.247   2.433   0.000   3.680
  260        1.243   2.447   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.252   2.426   0.000   3.678
  263        1.245   2.453   0.000   3.698
  264        1.239   2.455   0.000   3.694
  265        1.243   2.453   0.000   3.697
  266        1.253   2.402   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.693
  275        1.239   2.452   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.454   0.000   3.693
  278        1.239   2.453   0.000   3.692
  279        1.239   2.454   0.000   3.693
  280        1.242   2.452   0.000   3.694
  281        1.240   2.447   0.000   3.687
  282        1.239   2.449   0.000   3.689
  283        1.239   2.457   0.000   3.697
  284        1.240   2.443   0.000   3.684
  285        1.240   2.447   0.000   3.687
  286        1.239   2.456   0.000   3.696
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.689
  289        1.239   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.454   0.000   3.694
  294        1.239   2.451   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.688
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.240   2.451   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.173 575.577  56.511 969.261



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000  -0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1350: real time      0.1357
    FORLOC:  cpu time      0.0676: real time      0.0678
    FORNL :  cpu time      1.7910: real time      1.8103
    FORCOR:  cpu time      1.1609: real time      1.1640
    FORHAR:  cpu time      0.0699: real time      0.0701
    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  =     -1811.82203733 eV

  energy  without entropy=    -1811.82203733  energy(sigma->0) =    -1811.82203733
 
 d Force = 0.2701496E-01[ 0.605E-02, 0.480E-01]  d Energy = 0.2761687E-01-0.602E-03
 d Force = 0.4257410E+00[ 0.351E+00, 0.500E+00]  d Ewald  = 0.4258220E+00-0.810E-04


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


    POTLOK:  cpu time      1.1477: real time      1.1524


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.121839    0.037738
  FORCE total and by dimension    0.653640    0.119849
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.027617  1 .order   -0.027015   -0.047976   -0.006054
  (g-gl).g = 0.411E-01      g.g   = 0.408E-01  gl.gl    = 0.617E-01
 g(Force)  = 0.408E-01   g(Stress)= 0.000E+00 ortho     =-0.617E-03
 gamma     =   0.66584
 trial     =   1.18655
 opt step  =   1.35790  (harmonic =   1.35790) maximal distance =0.01319506
 next E    = -1811.821873   (d E  =  -0.02745)


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


    WAVPRE:  cpu time      0.0608: real time      0.0672
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135843.13 KBytes
  max/ min on nodes  :       6984.08       4306.02

    ORTHCH:  cpu time      0.7138: real time      0.7180
     LOOP+:  cpu time     34.9456: real time     35.2479


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1487
    SETDIJ:  cpu time      0.9897: real time      0.9922
     EDDAV:  cpu time      6.7371: real time      6.7923
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1405: real time      0.1412
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.0187: real time      8.0782

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.8219799E-04  (-0.2893545E-01)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8316713 magnetization      -0.0000033

  free energy =  -0.181182211297E+04  energy without entropy=  -0.181182211296E+04


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1494
    SETDIJ:  cpu time      0.9942: real time      0.9968
    EDDIAG:  cpu time      0.7299: real time      0.7344
  RMM-DIIS:  cpu time      3.4920: real time      3.5187
    ORTHCH:  cpu time      0.1709: real time      0.1718
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1339: real time      0.1345
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6729: real time      5.7093

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4106110E-03  (-0.5026603E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8317219 magnetization      -0.0000025

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0095
  1.0095

  free energy =  -0.181182252358E+04  energy without entropy=  -0.181182252357E+04


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1476
    SETDIJ:  cpu time      1.0061: real time      1.0089
    EDDIAG:  cpu time      0.7309: real time      0.7358
  RMM-DIIS:  cpu time      2.7373: real time      2.7570
    ORTHCH:  cpu time      0.1580: real time      0.1641
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7799: real time      4.8142

 eigenvalue-minimisations  :  2575
 total energy-change (2. order) :-0.4993505E-04  (-0.7438062E-04)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8317219 magnetization      -0.0000025

  free energy =  -0.181182257351E+04  energy without entropy=  -0.181182257351E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.388   0.374   2.767
    2        1.004   1.379   0.371   2.754
    3        1.006   1.388   0.375   2.768
    4        1.007   1.400   0.381   2.788
    5        1.007   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.779
    7        1.007   1.399   0.380   2.786
    8        1.007   1.395   0.378   2.780
    9        1.006   1.392   0.377   2.775
   10        1.008   1.398   0.379   2.785
   11        1.005   1.382   0.372   2.759
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.790
   14        1.005   1.384   0.373   2.761
   15        1.005   1.387   0.374   2.767
   16        1.012   1.406   0.389   2.807
   17        1.005   1.385   0.373   2.763
   18        1.007   1.394   0.377   2.778
   19        1.040   1.406   0.397   2.843
   20        1.000   1.373   0.377   2.750
   21        1.004   1.379   0.371   2.755
   22        1.017   1.364   0.371   2.752
   23        1.021   1.406   0.386   2.813
   24        1.002   1.369   0.367   2.739
   25        1.011   1.413   0.388   2.812
   26        1.002   1.317   0.351   2.671
   27        1.006   1.391   0.376   2.774
   28        1.009   1.402   0.381   2.792
   29        1.004   1.379   0.371   2.755
   30        1.005   1.386   0.374   2.765
   31        1.013   1.398   0.387   2.798
   32        1.007   1.394   0.378   2.778
   33        1.006   1.388   0.375   2.768
   34        1.038   1.418   0.423   2.879
   35        0.997   1.353   0.365   2.715
   36        1.008   1.400   0.379   2.788
   37        1.036   1.360   0.379   2.774
   38        1.027   1.414   0.389   2.830
   39        1.002   1.372   0.369   2.743
   40        1.012   1.411   0.386   2.809
   41        1.010   1.377   0.369   2.756
   42        1.007   1.396   0.378   2.782
   43        1.010   1.406   0.383   2.800
   44        1.006   1.391   0.376   2.774
   45        1.005   1.386   0.374   2.765
   46        1.005   1.383   0.373   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.765
   49        1.013   1.401   0.388   2.802
   50        1.006   1.391   0.376   2.773
   51        1.006   1.391   0.376   2.773
   52        1.009   1.394   0.385   2.788
   53        1.008   1.401   0.381   2.789
   54        1.006   1.389   0.375   2.771
   55        1.008   1.395   0.380   2.783
   56        1.001   1.318   0.352   2.672
   57        1.007   1.394   0.377   2.778
   58        1.006   1.392   0.377   2.775
   59        1.006   1.391   0.376   2.773
   60        1.005   1.386   0.374   2.765
   61        1.005   1.389   0.375   2.770
   62        1.006   1.392   0.377   2.775
   63        1.005   1.387   0.374   2.766
   64        1.010   1.406   0.382   2.798
   65        1.006   1.389   0.375   2.770
   66        1.005   1.385   0.373   2.764
   67        1.007   1.397   0.379   2.783
   68        1.006   1.394   0.378   2.778
   69        1.006   1.390   0.376   2.771
   70        1.010   1.405   0.382   2.796
   71        1.004   1.382   0.372   2.758
   72        1.005   1.386   0.374   2.765
   73        1.007   1.397   0.379   2.782
   74        1.004   1.376   0.369   2.749
   75        1.005   1.384   0.373   2.763
   76        1.003   1.378   0.370   2.751
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.398   0.380   2.785
   80        1.006   1.405   0.385   2.796
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.375   2.765
   83        1.000   1.355   0.361   2.717
   84        1.008   1.401   0.380   2.790
   85        1.007   1.396   0.379   2.781
   86        1.008   1.399   0.380   2.786
   87        1.005   1.380   0.371   2.756
   88        1.005   1.385   0.374   2.764
   89        1.006   1.394   0.378   2.778
   90        1.005   1.386   0.374   2.765
   91        1.006   1.389   0.375   2.770
   92        1.008   1.400   0.380   2.788
   93        1.006   1.390   0.376   2.772
   94        1.013   1.407   0.390   2.810
   95        1.012   1.408   0.394   2.814
   96        1.004   1.378   0.370   2.752
   97        1.001   1.319   0.353   2.673
   98        0.998   1.267   0.392   2.657
   99        1.003   1.380   0.374   2.757
  100        1.007   1.391   0.378   2.775
  101        1.018   1.401   0.387   2.806
  102        1.007   1.402   0.381   2.790
  103        1.006   1.393   0.377   2.776
  104        1.009   1.401   0.381   2.791
  105        1.005   1.381   0.372   2.758
  106        1.004   1.380   0.371   2.755
  107        1.006   1.390   0.377   2.773
  108        1.006   1.389   0.375   2.769
  109        1.011   1.396   0.385   2.792
  110        1.004   1.381   0.381   2.766
  111        1.005   1.385   0.374   2.764
  112        1.006   1.381   0.381   2.767
  113        1.008   1.362   0.373   2.742
  114        1.008   1.396   0.378   2.783
  115        1.004   1.379   0.372   2.756
  116        1.019   1.394   0.387   2.800
  117        1.007   1.402   0.381   2.791
  118        1.006   1.392   0.377   2.775
  119        1.007   1.391   0.376   2.773
  120        1.006   1.390   0.375   2.772
  121        1.005   1.387   0.374   2.767
  122        1.005   1.386   0.374   2.765
  123        1.005   1.388   0.374   2.768
  124        1.004   1.378   0.370   2.752
  125        1.005   1.388   0.375   2.769
  126        1.005   1.387   0.374   2.767
  127        1.005   1.387   0.374   2.767
  128        1.004   1.379   0.372   2.756
  129        1.007   1.396   0.378   2.781
  130        1.005   1.386   0.374   2.765
  131        1.009   1.405   0.384   2.797
  132        1.005   1.381   0.372   2.758
  133        1.006   1.395   0.378   2.779
  134        1.009   1.404   0.382   2.795
  135        1.005   1.381   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.005   1.388   0.375   2.769
  140        1.005   1.384   0.373   2.762
  141        1.006   1.388   0.375   2.768
  142        1.005   1.388   0.375   2.769
  143        1.005   1.382   0.372   2.759
  144        1.006   1.391   0.376   2.772
  145        1.006   1.392   0.376   2.774
  146        1.008   1.400   0.380   2.787
  147        1.004   1.382   0.372   2.758
  148        1.005   1.385   0.373   2.763
  149        1.006   1.395   0.378   2.780
  150        1.005   1.384   0.373   2.761
  151        1.239   2.453   0.000   3.693
  152        1.239   2.454   0.000   3.693
  153        1.239   2.450   0.000   3.689
  154        1.239   2.455   0.000   3.694
  155        1.239   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.689
  157        1.239   2.454   0.000   3.693
  158        1.240   2.446   0.000   3.686
  159        1.240   2.452   0.000   3.692
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.452   0.000   3.693
  167        1.239   2.457   0.000   3.696
  168        1.240   2.449   0.000   3.689
  169        1.242   2.441   0.000   3.683
  170        1.246   2.461   0.000   3.707
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.683
  173        1.254   2.405   0.000   3.660
  174        1.241   2.464   0.000   3.705
  175        1.240   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.456   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.449   0.000   3.689
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.456   0.000   3.696
  185        1.245   2.439   0.000   3.683
  186        1.240   2.443   0.000   3.683
  187        1.242   2.441   0.000   3.683
  188        1.257   2.405   0.000   3.662
  189        1.242   2.466   0.000   3.708
  190        1.239   2.454   0.000   3.693
  191        1.245   2.438   0.000   3.683
  192        1.240   2.448   0.000   3.687
  193        1.239   2.451   0.000   3.691
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.688
  204        1.240   2.452   0.000   3.692
  205        1.239   2.451   0.000   3.690
  206        1.244   2.461   0.000   3.705
  207        1.240   2.441   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   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   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.687
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.689
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.449   0.000   3.689
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.462   0.000   3.704
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.687
  232        1.241   2.454   0.000   3.694
  233        1.240   2.455   0.000   3.695
  234        1.239   2.455   0.000   3.694
  235        1.239   2.457   0.000   3.697
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.688
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.447   0.000   3.687
  243        1.239   2.453   0.000   3.692
  244        1.258   2.421   0.000   3.679
  245        1.243   2.447   0.000   3.690
  246        1.239   2.447   0.000   3.687
  247        1.250   2.410   0.000   3.660
  248        1.247   2.450   0.000   3.697
  249        1.240   2.456   0.000   3.696
  250        1.241   2.457   0.000   3.698
  251        1.253   2.401   0.000   3.654
  252        1.239   2.451   0.000   3.691
  253        1.239   2.459   0.000   3.699
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.453   0.000   3.692
  258        1.239   2.452   0.000   3.692
  259        1.247   2.433   0.000   3.680
  260        1.243   2.447   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.252   2.426   0.000   3.678
  263        1.245   2.453   0.000   3.698
  264        1.239   2.455   0.000   3.695
  265        1.243   2.453   0.000   3.697
  266        1.253   2.402   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.458   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.454   0.000   3.693
  278        1.239   2.453   0.000   3.692
  279        1.239   2.454   0.000   3.693
  280        1.242   2.452   0.000   3.694
  281        1.240   2.447   0.000   3.687
  282        1.239   2.449   0.000   3.689
  283        1.239   2.457   0.000   3.697
  284        1.240   2.443   0.000   3.683
  285        1.240   2.447   0.000   3.687
  286        1.239   2.456   0.000   3.696
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.689
  289        1.240   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.454   0.000   3.694
  294        1.239   2.451   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.688
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.240   2.451   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.173 575.578  56.511 969.262



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1379: real time      0.1384
    FORLOC:  cpu time      0.0679: real time      0.0681
    FORNL :  cpu time      1.8246: real time      1.8359
    FORCOR:  cpu time      1.1595: real time      1.1628
    FORHAR:  cpu time      0.0699: real time      0.0701
    MIXING:  cpu time      0.0096: real time      0.0097
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82257351 eV

  energy  without entropy=    -1811.82257351  energy(sigma->0) =    -1811.82257351
 
 d Force = 0.4036560E-03[-0.669E-04, 0.874E-03]  d Energy = 0.5361831E-03-0.133E-03
 d Force = 0.4911916E-01[ 0.476E-01, 0.507E-01]  d Ewald  = 0.4911966E-01-0.499E-06


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


    POTLOK:  cpu time      1.1961: real time      1.2000


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.147199    0.042332
  FORCE total and by dimension    0.733203    0.140380
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0614: real time      0.0911
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135849.46 KBytes
  max/ min on nodes  :       6984.87       4308.09

    ORTHCH:  cpu time      0.7599: real time      0.7652
     LOOP+:  cpu time     23.7993: real time     23.9896


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1531: real time      0.1636
    SETDIJ:  cpu time      0.9947: real time      0.9973
     EDDAV:  cpu time      5.8826: real time      5.9277
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1423: real time      0.1429
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.1765: real time      7.2352

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4442015E-02  (-0.8858806E+00)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8324885 magnetization      -0.0000089

  free energy =  -0.181182696559E+04  energy without entropy=  -0.181182696559E+04


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1485
    SETDIJ:  cpu time      1.0095: real time      1.0126
    EDDIAG:  cpu time      0.7455: real time      0.7504
  RMM-DIIS:  cpu time      3.4678: real time      3.4979
    ORTHCH:  cpu time      0.1593: real time      0.1602
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1777: real time      0.1787
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7117: real time      5.7530

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1096229E-01  (-0.1435644E-01)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8320746 magnetization      -0.0000082

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0323
  1.0323

  free energy =  -0.181183792788E+04  energy without entropy=  -0.181183792788E+04


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1864: real time      0.1889
    SETDIJ:  cpu time      0.9968: real time      0.9994
    EDDIAG:  cpu time      0.7423: real time      0.7469
  RMM-DIIS:  cpu time      3.6239: real time      3.6489
    ORTHCH:  cpu time      0.1643: real time      0.1653
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1370: real time      0.1377
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.8549: real time      5.8912

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.9665920E-03  (-0.2024258E-02)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8326776 magnetization       0.0000045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2247
  1.2247  1.2247

  free energy =  -0.181183889448E+04  energy without entropy=  -0.181183889447E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1489
    SETDIJ:  cpu time      1.0001: real time      1.0028
    EDDIAG:  cpu time      0.7296: real time      0.7347
  RMM-DIIS:  cpu time      3.4833: real time      3.5073
    ORTHCH:  cpu time      0.1631: real time      0.1640
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6665: real time      5.7008

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.4565728E-03  (-0.2730379E-03)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8336204 magnetization       0.0000074

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4677
  2.2068  0.9328  1.2634

  free energy =  -0.181183843790E+04  energy without entropy=  -0.181183843790E+04


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1585: real time      0.1602
    SETDIJ:  cpu time      0.9983: real time      1.0008
    EDDIAG:  cpu time      0.7518: real time      0.7567
  RMM-DIIS:  cpu time      2.9746: real time      3.0006
    ORTHCH:  cpu time      0.1576: real time      0.1585
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.0420: real time      5.0782

 eigenvalue-minimisations  :  2830
 total energy-change (2. order) : 0.1480227E-04  (-0.9584218E-04)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8336204 magnetization       0.0000074

  free energy =  -0.181183842310E+04  energy without entropy=  -0.181183842310E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.387   0.374   2.766
    2        1.004   1.379   0.371   2.754
    3        1.006   1.390   0.376   2.772
    4        1.007   1.400   0.381   2.789
    5        1.007   1.391   0.376   2.773
    6        1.007   1.394   0.378   2.778
    7        1.007   1.397   0.379   2.783
    8        1.007   1.395   0.378   2.780
    9        1.006   1.394   0.378   2.778
   10        1.008   1.399   0.380   2.786
   11        1.004   1.381   0.372   2.758
   12        1.005   1.387   0.374   2.766
   13        1.009   1.400   0.379   2.788
   14        1.005   1.385   0.373   2.763
   15        1.005   1.388   0.375   2.768
   16        1.012   1.404   0.388   2.804
   17        1.005   1.387   0.374   2.766
   18        1.007   1.394   0.377   2.778
   19        1.042   1.408   0.398   2.847
   20        1.000   1.375   0.377   2.752
   21        1.005   1.381   0.372   2.758
   22        1.017   1.365   0.372   2.754
   23        1.022   1.409   0.387   2.818
   24        1.002   1.368   0.367   2.737
   25        1.011   1.413   0.388   2.812
   26        1.002   1.320   0.352   2.673
   27        1.007   1.393   0.377   2.777
   28        1.009   1.402   0.381   2.792
   29        1.004   1.381   0.372   2.757
   30        1.005   1.386   0.374   2.765
   31        1.012   1.397   0.387   2.796
   32        1.007   1.397   0.379   2.783
   33        1.006   1.390   0.376   2.772
   34        1.038   1.419   0.423   2.879
   35        0.997   1.350   0.364   2.711
   36        1.009   1.403   0.380   2.792
   37        1.034   1.351   0.374   2.760
   38        1.026   1.410   0.387   2.822
   39        1.002   1.372   0.369   2.743
   40        1.012   1.412   0.386   2.811
   41        1.009   1.375   0.368   2.752
   42        1.007   1.399   0.380   2.786
   43        1.010   1.405   0.382   2.797
   44        1.006   1.392   0.377   2.775
   45        1.005   1.386   0.374   2.764
   46        1.005   1.383   0.373   2.761
   47        1.005   1.386   0.374   2.766
   48        1.005   1.385   0.373   2.764
   49        1.013   1.403   0.389   2.806
   50        1.006   1.391   0.376   2.773
   51        1.006   1.389   0.375   2.770
   52        1.009   1.398   0.387   2.795
   53        1.008   1.401   0.380   2.789
   54        1.007   1.394   0.377   2.778
   55        1.008   1.398   0.381   2.787
   56        1.001   1.319   0.352   2.673
   57        1.007   1.393   0.377   2.777
   58        1.005   1.389   0.376   2.770
   59        1.006   1.389   0.375   2.770
   60        1.005   1.386   0.374   2.764
   61        1.005   1.388   0.375   2.768
   62        1.006   1.392   0.376   2.774
   63        1.005   1.386   0.374   2.765
   64        1.011   1.408   0.383   2.801
   65        1.006   1.393   0.377   2.776
   66        1.005   1.384   0.373   2.761
   67        1.007   1.393   0.377   2.778
   68        1.007   1.394   0.378   2.779
   69        1.005   1.389   0.375   2.769
   70        1.010   1.406   0.382   2.797
   71        1.004   1.382   0.372   2.759
   72        1.005   1.383   0.373   2.761
   73        1.007   1.397   0.379   2.783
   74        1.004   1.376   0.369   2.749
   75        1.005   1.386   0.374   2.765
   76        1.003   1.379   0.371   2.753
   77        1.005   1.390   0.376   2.771
   78        1.006   1.389   0.375   2.769
   79        1.007   1.398   0.380   2.786
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.761
   82        1.005   1.386   0.375   2.766
   83        1.000   1.352   0.360   2.712
   84        1.008   1.401   0.380   2.790
   85        1.007   1.397   0.379   2.783
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.385   0.373   2.763
   89        1.006   1.392   0.377   2.775
   90        1.005   1.386   0.374   2.765
   91        1.005   1.388   0.375   2.768
   92        1.008   1.400   0.380   2.789
   93        1.006   1.389   0.376   2.771
   94        1.013   1.407   0.391   2.811
   95        1.012   1.408   0.394   2.813
   96        1.004   1.380   0.371   2.755
   97        1.001   1.316   0.352   2.669
   98        0.999   1.263   0.388   2.650
   99        1.004   1.383   0.375   2.762
  100        1.007   1.390   0.377   2.774
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.786
  103        1.007   1.393   0.377   2.777
  104        1.009   1.402   0.381   2.792
  105        1.005   1.383   0.373   2.761
  106        1.004   1.380   0.372   2.756
  107        1.006   1.388   0.376   2.770
  108        1.006   1.389   0.375   2.770
  109        1.010   1.394   0.384   2.788
  110        1.004   1.382   0.381   2.767
  111        1.005   1.387   0.374   2.766
  112        1.006   1.381   0.380   2.767
  113        1.008   1.363   0.374   2.744
  114        1.008   1.398   0.379   2.785
  115        1.004   1.381   0.373   2.758
  116        1.019   1.398   0.388   2.805
  117        1.008   1.404   0.382   2.795
  118        1.006   1.391   0.377   2.774
  119        1.007   1.390   0.375   2.772
  120        1.006   1.388   0.374   2.768
  121        1.006   1.388   0.375   2.769
  122        1.005   1.385   0.374   2.764
  123        1.006   1.390   0.375   2.771
  124        1.004   1.382   0.372   2.759
  125        1.005   1.386   0.375   2.766
  126        1.005   1.388   0.375   2.768
  127        1.005   1.388   0.375   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.396   0.378   2.782
  130        1.005   1.384   0.373   2.763
  131        1.008   1.402   0.382   2.792
  132        1.005   1.380   0.371   2.756
  133        1.006   1.393   0.377   2.776
  134        1.009   1.404   0.383   2.796
  135        1.004   1.378   0.370   2.752
  136        1.006   1.390   0.376   2.771
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.383   0.373   2.761
  141        1.006   1.389   0.375   2.771
  142        1.005   1.386   0.374   2.765
  143        1.004   1.381   0.372   2.757
  144        1.006   1.392   0.376   2.774
  145        1.006   1.390   0.376   2.772
  146        1.008   1.402   0.381   2.791
  147        1.004   1.383   0.373   2.760
  148        1.005   1.384   0.373   2.762
  149        1.006   1.396   0.379   2.781
  150        1.005   1.386   0.374   2.764
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.455   0.000   3.694
  155        1.239   2.449   0.000   3.689
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.694
  158        1.240   2.445   0.000   3.685
  159        1.240   2.451   0.000   3.690
  160        1.239   2.453   0.000   3.692
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.450   0.000   3.690
  166        1.240   2.453   0.000   3.693
  167        1.239   2.457   0.000   3.695
  168        1.240   2.450   0.000   3.690
  169        1.242   2.442   0.000   3.684
  170        1.246   2.461   0.000   3.707
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.684
  173        1.255   2.405   0.000   3.660
  174        1.241   2.464   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.691
  179        1.239   2.456   0.000   3.695
  180        1.239   2.451   0.000   3.691
  181        1.240   2.449   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.439   0.000   3.684
  186        1.240   2.442   0.000   3.682
  187        1.242   2.441   0.000   3.682
  188        1.257   2.406   0.000   3.663
  189        1.242   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.693
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.693
  205        1.239   2.451   0.000   3.690
  206        1.243   2.462   0.000   3.705
  207        1.240   2.441   0.000   3.681
  208        1.239   2.451   0.000   3.691
  209        1.240   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   2.450   0.000   3.690
  213        1.239   2.452   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.452   0.000   3.692
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.458   0.000   3.697
  222        1.239   2.449   0.000   3.688
  223        1.239   2.452   0.000   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.449   0.000   3.689
  226        1.242   2.446   0.000   3.689
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.454   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.694
  235        1.239   2.456   0.000   3.696
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.691
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.258   2.423   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.448   0.000   3.687
  247        1.251   2.411   0.000   3.661
  248        1.247   2.449   0.000   3.696
  249        1.239   2.455   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.253   2.401   0.000   3.654
  252        1.239   2.452   0.000   3.691
  253        1.239   2.458   0.000   3.698
  254        1.240   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.692
  258        1.239   2.452   0.000   3.691
  259        1.247   2.434   0.000   3.681
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.253   2.421   0.000   3.674
  263        1.245   2.452   0.000   3.697
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.458   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.453   0.000   3.692
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.693
  280        1.242   2.452   0.000   3.695
  281        1.240   2.447   0.000   3.688
  282        1.239   2.449   0.000   3.688
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.447   0.000   3.687
  286        1.239   2.455   0.000   3.694
  287        1.239   2.448   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.452   0.000   3.691
  295        1.239   2.454   0.000   3.694
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.240   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.176 575.574  56.508 969.258



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000   0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.0679: real time      0.0680
    FORNL :  cpu time      1.7930: real time      1.8137
    FORCOR:  cpu time      1.1646: real time      1.1678
    FORHAR:  cpu time      0.0702: real time      0.0704
    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  =     -1811.83842310 eV

  energy  without entropy=    -1811.83842310  energy(sigma->0) =    -1811.83842310
 
 d Force = 0.1540967E-01[-0.546E-03, 0.314E-01]  d Energy = 0.1584959E-01-0.440E-03
 d Force = 0.3115384E+00[ 0.258E+00, 0.365E+00]  d Ewald  = 0.3115616E+00-0.232E-04


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


    POTLOK:  cpu time      1.1579: real time      1.1612


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.144744    0.033611
  FORCE total and by dimension    0.582163    0.127488
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.015850  1 .order   -0.015410   -0.031366    0.000546
  (g-gl).g = 0.253E-01      g.g   = 0.259E-01  gl.gl    = 0.408E-01
 g(Force)  = 0.259E-01   g(Stress)= 0.000E+00 ortho     =-0.391E-03
 gamma     =   0.62052
 trial     =   1.22082
 opt step  =   1.19992  (harmonic =   1.19992) maximal distance =0.01079750
 next E    = -1811.837988   (d E  =  -0.01541)


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


    WAVPRE:  cpu time      0.0610: real time      0.0951
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135848.94 KBytes
  max/ min on nodes  :       6984.87       4308.20

    ORTHCH:  cpu time      0.7138: real time      0.7182
     LOOP+:  cpu time     34.6583: real time     34.9367


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1476
    SETDIJ:  cpu time      0.9987: real time      1.0013
     EDDAV:  cpu time      6.4996: real time      6.5465
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1418: real time      0.1423
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7902: real time      7.8411

 eigenvalue-minimisations  :  3784
 total energy-change (2. order) :-0.5630951E-05  (-0.2649762E-03)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8335781 magnetization       0.0000013

  free energy =  -0.181183844353E+04  energy without entropy=  -0.181183844353E+04


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1468: real time      0.1478
    SETDIJ:  cpu time      0.9988: real time      1.0014
    EDDIAG:  cpu time      0.7347: real time      0.7393
  RMM-DIIS:  cpu time      2.3103: real time      2.3318
    ORTHCH:  cpu time      0.1596: real time      0.1605
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3511: real time      4.3817

 eigenvalue-minimisations  :  2106
 total energy-change (2. order) :-0.1377943E-05  (-0.3911066E-05)
 number of electron    1199.9999924 magnetization      -0.0000000
 augmentation part      -31.8335781 magnetization       0.0000013

  free energy =  -0.181183844491E+04  energy without entropy=  -0.181183844491E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.387   0.374   2.767
    2        1.004   1.379   0.371   2.754
    3        1.006   1.390   0.376   2.772
    4        1.007   1.400   0.381   2.789
    5        1.007   1.391   0.376   2.773
    6        1.007   1.394   0.378   2.778
    7        1.007   1.397   0.379   2.783
    8        1.007   1.395   0.378   2.780
    9        1.006   1.394   0.378   2.778
   10        1.008   1.399   0.380   2.786
   11        1.004   1.381   0.372   2.758
   12        1.005   1.387   0.374   2.766
   13        1.009   1.400   0.379   2.788
   14        1.005   1.385   0.373   2.763
   15        1.005   1.388   0.375   2.768
   16        1.012   1.404   0.388   2.804
   17        1.005   1.387   0.374   2.766
   18        1.007   1.394   0.377   2.778
   19        1.042   1.408   0.398   2.847
   20        1.000   1.375   0.377   2.752
   21        1.005   1.381   0.372   2.758
   22        1.017   1.365   0.372   2.754
   23        1.022   1.409   0.387   2.818
   24        1.002   1.368   0.367   2.737
   25        1.011   1.413   0.388   2.812
   26        1.002   1.320   0.352   2.673
   27        1.007   1.393   0.377   2.777
   28        1.009   1.402   0.381   2.792
   29        1.004   1.380   0.372   2.757
   30        1.005   1.386   0.374   2.765
   31        1.012   1.397   0.387   2.796
   32        1.007   1.397   0.379   2.783
   33        1.006   1.390   0.376   2.772
   34        1.038   1.419   0.423   2.879
   35        0.997   1.350   0.364   2.711
   36        1.009   1.403   0.380   2.792
   37        1.034   1.351   0.374   2.760
   38        1.026   1.410   0.387   2.822
   39        1.002   1.372   0.369   2.743
   40        1.012   1.412   0.386   2.811
   41        1.009   1.375   0.368   2.752
   42        1.007   1.399   0.380   2.786
   43        1.010   1.405   0.382   2.797
   44        1.006   1.392   0.377   2.775
   45        1.005   1.386   0.374   2.764
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.374   2.766
   48        1.005   1.385   0.373   2.764
   49        1.013   1.403   0.389   2.806
   50        1.006   1.391   0.376   2.773
   51        1.006   1.389   0.375   2.770
   52        1.009   1.398   0.387   2.794
   53        1.008   1.401   0.380   2.789
   54        1.007   1.394   0.377   2.778
   55        1.008   1.398   0.381   2.787
   56        1.001   1.319   0.352   2.673
   57        1.007   1.393   0.377   2.777
   58        1.005   1.389   0.376   2.770
   59        1.006   1.389   0.375   2.770
   60        1.005   1.386   0.374   2.764
   61        1.005   1.388   0.375   2.768
   62        1.006   1.392   0.376   2.774
   63        1.005   1.386   0.374   2.765
   64        1.010   1.408   0.383   2.801
   65        1.006   1.393   0.377   2.776
   66        1.005   1.384   0.373   2.761
   67        1.007   1.393   0.378   2.778
   68        1.006   1.394   0.378   2.779
   69        1.005   1.389   0.375   2.769
   70        1.010   1.406   0.382   2.797
   71        1.004   1.382   0.372   2.759
   72        1.005   1.383   0.373   2.761
   73        1.007   1.397   0.379   2.783
   74        1.004   1.376   0.369   2.749
   75        1.005   1.386   0.374   2.765
   76        1.003   1.379   0.371   2.753
   77        1.005   1.390   0.376   2.771
   78        1.006   1.389   0.375   2.769
   79        1.007   1.398   0.380   2.786
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.761
   82        1.005   1.386   0.375   2.766
   83        1.000   1.352   0.360   2.712
   84        1.008   1.401   0.380   2.790
   85        1.007   1.397   0.379   2.783
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.385   0.373   2.763
   89        1.006   1.392   0.377   2.775
   90        1.005   1.386   0.374   2.765
   91        1.005   1.388   0.375   2.768
   92        1.008   1.400   0.380   2.789
   93        1.006   1.389   0.376   2.771
   94        1.013   1.407   0.391   2.811
   95        1.012   1.408   0.394   2.813
   96        1.004   1.379   0.371   2.755
   97        1.001   1.316   0.352   2.669
   98        0.999   1.263   0.388   2.650
   99        1.004   1.383   0.375   2.761
  100        1.007   1.390   0.377   2.774
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.786
  103        1.007   1.393   0.377   2.777
  104        1.009   1.402   0.381   2.792
  105        1.005   1.383   0.373   2.760
  106        1.004   1.380   0.372   2.756
  107        1.006   1.388   0.376   2.770
  108        1.006   1.389   0.375   2.770
  109        1.011   1.394   0.384   2.789
  110        1.004   1.382   0.381   2.767
  111        1.005   1.387   0.374   2.766
  112        1.006   1.381   0.380   2.767
  113        1.008   1.363   0.374   2.744
  114        1.008   1.398   0.379   2.785
  115        1.004   1.381   0.373   2.758
  116        1.019   1.398   0.388   2.805
  117        1.008   1.404   0.382   2.795
  118        1.006   1.391   0.377   2.774
  119        1.007   1.390   0.375   2.772
  120        1.006   1.388   0.374   2.769
  121        1.006   1.388   0.375   2.769
  122        1.005   1.385   0.374   2.764
  123        1.006   1.390   0.375   2.771
  124        1.004   1.382   0.372   2.759
  125        1.005   1.386   0.375   2.766
  126        1.005   1.388   0.375   2.768
  127        1.005   1.388   0.375   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.396   0.378   2.782
  130        1.005   1.384   0.373   2.763
  131        1.008   1.402   0.382   2.792
  132        1.005   1.380   0.371   2.756
  133        1.006   1.393   0.377   2.776
  134        1.009   1.404   0.383   2.796
  135        1.004   1.378   0.370   2.752
  136        1.006   1.390   0.376   2.771
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.383   0.373   2.761
  141        1.006   1.389   0.375   2.771
  142        1.005   1.386   0.374   2.765
  143        1.004   1.381   0.372   2.757
  144        1.006   1.392   0.376   2.774
  145        1.006   1.390   0.376   2.772
  146        1.008   1.402   0.381   2.791
  147        1.004   1.383   0.373   2.760
  148        1.005   1.384   0.373   2.762
  149        1.006   1.396   0.379   2.781
  150        1.005   1.386   0.374   2.764
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.455   0.000   3.694
  155        1.239   2.449   0.000   3.689
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.694
  158        1.240   2.445   0.000   3.685
  159        1.240   2.451   0.000   3.690
  160        1.239   2.453   0.000   3.692
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.450   0.000   3.690
  166        1.240   2.453   0.000   3.693
  167        1.239   2.457   0.000   3.695
  168        1.240   2.450   0.000   3.690
  169        1.242   2.442   0.000   3.684
  170        1.246   2.461   0.000   3.707
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.684
  173        1.255   2.405   0.000   3.660
  174        1.241   2.464   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.691
  179        1.239   2.456   0.000   3.695
  180        1.239   2.451   0.000   3.691
  181        1.240   2.449   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.439   0.000   3.684
  186        1.240   2.442   0.000   3.682
  187        1.242   2.441   0.000   3.682
  188        1.257   2.406   0.000   3.663
  189        1.242   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.693
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.687
  193        1.239   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.693
  205        1.239   2.451   0.000   3.690
  206        1.243   2.462   0.000   3.705
  207        1.240   2.441   0.000   3.681
  208        1.239   2.451   0.000   3.690
  209        1.240   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   2.450   0.000   3.690
  213        1.239   2.452   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.452   0.000   3.692
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.458   0.000   3.697
  222        1.239   2.449   0.000   3.688
  223        1.239   2.452   0.000   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.449   0.000   3.689
  226        1.242   2.446   0.000   3.689
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.454   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.694
  235        1.239   2.456   0.000   3.696
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.691
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.258   2.423   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.448   0.000   3.687
  247        1.251   2.411   0.000   3.661
  248        1.247   2.449   0.000   3.696
  249        1.239   2.455   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.253   2.401   0.000   3.654
  252        1.239   2.452   0.000   3.691
  253        1.239   2.458   0.000   3.698
  254        1.240   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.692
  258        1.239   2.452   0.000   3.691
  259        1.247   2.434   0.000   3.680
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.253   2.421   0.000   3.674
  263        1.245   2.452   0.000   3.697
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.458   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.453   0.000   3.692
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.454   0.000   3.693
  280        1.242   2.452   0.000   3.695
  281        1.240   2.447   0.000   3.688
  282        1.239   2.449   0.000   3.688
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.447   0.000   3.687
  286        1.239   2.455   0.000   3.694
  287        1.239   2.448   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.452   0.000   3.691
  295        1.239   2.455   0.000   3.694
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.240   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.175 575.575  56.508 969.258



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.0674: real time      0.0676
    FORNL :  cpu time      1.7908: real time      1.8016
    FORCOR:  cpu time      1.1787: real time      1.1822
    FORHAR:  cpu time      0.0697: real time      0.0699
    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  =     -1811.83844491 eV

  energy  without entropy=    -1811.83844491  energy(sigma->0) =    -1811.83844491
 
 d Force = 0.4117573E-05[-0.112E-05, 0.935E-05]  d Energy = 0.2181117E-04-0.177E-04
 d Force =-0.4436573E-02[-0.445E-02,-0.442E-02]  d Ewald  =-0.4436508E-02-0.649E-07


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


    POTLOK:  cpu time      1.1407: real time      1.1442


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.143619    0.033333
  FORCE total and by dimension    0.577349    0.126477
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.0960
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135857.03 KBytes
  max/ min on nodes  :       6984.88       4308.38

    ORTHCH:  cpu time      0.7146: real time      0.7244
     LOOP+:  cpu time     17.3432: real time     17.5257


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1477
    SETDIJ:  cpu time      0.9983: real time      1.0010
     EDDAV:  cpu time      6.1589: real time      6.2022
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1406: real time      0.1413
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.4484: real time      7.4962

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.4237896E-02  (-0.5453259E+00)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8332895 magnetization      -0.0000123

  free energy =  -0.181184268143E+04  energy without entropy=  -0.181184268143E+04


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1421: real time      0.1528
    SETDIJ:  cpu time      0.9919: real time      0.9945
    EDDIAG:  cpu time      0.7539: real time      0.7586
  RMM-DIIS:  cpu time      3.4599: real time      3.4902
    ORTHCH:  cpu time      0.1613: real time      0.1624
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1382: real time      0.1388
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6510: real time      5.7008

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6745515E-02  (-0.8519069E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8333909 magnetization      -0.0000113

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0186
  1.0186

  free energy =  -0.181184942695E+04  energy without entropy=  -0.181184942694E+04


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1626: real time      0.1653
    SETDIJ:  cpu time      0.9966: real time      0.9991
    EDDIAG:  cpu time      0.7558: real time      0.7613
  RMM-DIIS:  cpu time      3.6514: real time      3.6766
    ORTHCH:  cpu time      0.1557: real time      0.1568
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1362: real time      0.1369
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8639: real time      5.9017

 eigenvalue-minimisations  :  3554
 total energy-change (2. order) :-0.6589553E-03  (-0.1184976E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8334302 magnetization      -0.0000033

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

  free energy =  -0.181185008590E+04  energy without entropy=  -0.181185008590E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1483
    SETDIJ:  cpu time      0.9947: real time      0.9973
    EDDIAG:  cpu time      0.8081: real time      0.8153
  RMM-DIIS:  cpu time      3.4458: real time      3.4743
    ORTHCH:  cpu time      0.1574: real time      0.1584
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1375: real time      0.1381
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6947: real time      5.7356

 eigenvalue-minimisations  :  3362
 total energy-change (2. order) : 0.2714410E-03  (-0.1594973E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8336743 magnetization       0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4463
  2.1727  0.9185  1.2477

  free energy =  -0.181184981446E+04  energy without entropy=  -0.181184981446E+04


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1661: real time      0.1677
    SETDIJ:  cpu time      1.0040: real time      1.0066
    EDDIAG:  cpu time      0.7370: real time      0.7420
  RMM-DIIS:  cpu time      2.5886: real time      2.6070
    ORTHCH:  cpu time      0.1586: real time      0.1594
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6550: real time      4.6835

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) : 0.2439629E-07  (-0.4926007E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8336743 magnetization       0.0000015

  free energy =  -0.181184981444E+04  energy without entropy=  -0.181184981443E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.773
    4        1.007   1.401   0.381   2.790
    5        1.007   1.392   0.376   2.775
    6        1.006   1.394   0.377   2.777
    7        1.007   1.396   0.379   2.782
    8        1.007   1.393   0.377   2.777
    9        1.006   1.394   0.378   2.779
   10        1.008   1.399   0.380   2.787
   11        1.004   1.380   0.371   2.756
   12        1.005   1.387   0.374   2.767
   13        1.009   1.401   0.380   2.790
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.373   2.764
   16        1.012   1.405   0.389   2.805
   17        1.005   1.387   0.375   2.767
   18        1.007   1.394   0.377   2.778
   19        1.043   1.410   0.399   2.852
   20        1.000   1.372   0.376   2.748
   21        1.005   1.382   0.373   2.759
   22        1.017   1.365   0.372   2.755
   23        1.022   1.411   0.387   2.820
   24        1.002   1.370   0.367   2.739
   25        1.011   1.413   0.388   2.811
   26        1.002   1.321   0.353   2.676
   27        1.007   1.395   0.378   2.780
   28        1.008   1.401   0.381   2.790
   29        1.004   1.380   0.372   2.756
   30        1.005   1.386   0.374   2.765
   31        1.012   1.399   0.388   2.799
   32        1.007   1.397   0.379   2.783
   33        1.006   1.392   0.377   2.775
   34        1.038   1.420   0.424   2.882
   35        0.996   1.350   0.364   2.710
   36        1.009   1.403   0.381   2.792
   37        1.036   1.354   0.376   2.766
   38        1.026   1.410   0.387   2.823
   39        1.002   1.370   0.368   2.740
   40        1.012   1.413   0.387   2.812
   41        1.009   1.377   0.369   2.755
   42        1.007   1.398   0.379   2.785
   43        1.010   1.406   0.383   2.799
   44        1.007   1.392   0.377   2.776
   45        1.005   1.387   0.374   2.766
   46        1.005   1.384   0.373   2.762
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.388   2.803
   50        1.006   1.393   0.377   2.777
   51        1.006   1.389   0.375   2.770
   52        1.009   1.397   0.386   2.792
   53        1.008   1.401   0.380   2.789
   54        1.007   1.395   0.378   2.780
   55        1.008   1.398   0.381   2.787
   56        1.001   1.320   0.352   2.673
   57        1.006   1.391   0.376   2.774
   58        1.005   1.389   0.376   2.770
   59        1.006   1.388   0.375   2.769
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.769
   62        1.006   1.390   0.376   2.772
   63        1.005   1.387   0.374   2.767
   64        1.011   1.408   0.383   2.802
   65        1.006   1.392   0.377   2.775
   66        1.005   1.386   0.373   2.764
   67        1.007   1.394   0.378   2.778
   68        1.006   1.394   0.378   2.779
   69        1.005   1.388   0.375   2.768
   70        1.010   1.407   0.383   2.800
   71        1.004   1.382   0.372   2.759
   72        1.005   1.383   0.373   2.761
   73        1.007   1.396   0.378   2.781
   74        1.004   1.377   0.370   2.750
   75        1.006   1.388   0.375   2.768
   76        1.003   1.378   0.371   2.752
   77        1.005   1.389   0.376   2.770
   78        1.006   1.388   0.375   2.769
   79        1.007   1.401   0.381   2.789
   80        1.006   1.405   0.385   2.796
   81        1.005   1.383   0.372   2.760
   82        1.006   1.386   0.375   2.767
   83        0.999   1.349   0.359   2.708
   84        1.008   1.400   0.380   2.789
   85        1.007   1.395   0.378   2.780
   86        1.008   1.398   0.380   2.786
   87        1.004   1.379   0.371   2.754
   88        1.005   1.387   0.374   2.766
   89        1.006   1.392   0.377   2.775
   90        1.005   1.387   0.374   2.766
   91        1.005   1.388   0.375   2.768
   92        1.008   1.400   0.381   2.789
   93        1.006   1.390   0.376   2.772
   94        1.013   1.407   0.390   2.810
   95        1.011   1.405   0.392   2.808
   96        1.004   1.379   0.371   2.754
   97        1.001   1.315   0.352   2.668
   98        1.001   1.265   0.388   2.654
   99        1.004   1.383   0.375   2.761
  100        1.007   1.390   0.377   2.773
  101        1.018   1.395   0.383   2.796
  102        1.007   1.399   0.380   2.785
  103        1.007   1.393   0.377   2.777
  104        1.009   1.404   0.382   2.795
  105        1.005   1.382   0.372   2.760
  106        1.004   1.380   0.371   2.755
  107        1.006   1.386   0.375   2.767
  108        1.006   1.390   0.376   2.772
  109        1.010   1.392   0.384   2.786
  110        1.005   1.383   0.382   2.770
  111        1.005   1.385   0.374   2.764
  112        1.005   1.378   0.379   2.763
  113        1.008   1.363   0.374   2.746
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.373   2.760
  116        1.018   1.397   0.388   2.803
  117        1.008   1.404   0.382   2.795
  118        1.006   1.391   0.376   2.773
  119        1.007   1.392   0.376   2.775
  120        1.006   1.387   0.374   2.767
  121        1.005   1.387   0.374   2.766
  122        1.005   1.386   0.374   2.766
  123        1.006   1.389   0.375   2.770
  124        1.005   1.383   0.373   2.761
  125        1.005   1.387   0.375   2.767
  126        1.005   1.388   0.375   2.769
  127        1.005   1.387   0.374   2.767
  128        1.004   1.378   0.372   2.754
  129        1.007   1.396   0.378   2.781
  130        1.005   1.384   0.373   2.762
  131        1.008   1.402   0.382   2.792
  132        1.005   1.380   0.371   2.756
  133        1.006   1.391   0.376   2.774
  134        1.009   1.406   0.383   2.798
  135        1.004   1.377   0.370   2.751
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.384   0.373   2.762
  139        1.006   1.389   0.375   2.769
  140        1.005   1.383   0.373   2.760
  141        1.006   1.390   0.375   2.771
  142        1.005   1.386   0.374   2.765
  143        1.004   1.380   0.371   2.755
  144        1.006   1.391   0.376   2.773
  145        1.006   1.389   0.375   2.769
  146        1.008   1.402   0.381   2.790
  147        1.005   1.384   0.373   2.762
  148        1.005   1.385   0.373   2.763
  149        1.006   1.396   0.378   2.780
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.455   0.000   3.694
  155        1.239   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.444   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.453   0.000   3.694
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.242   2.442   0.000   3.684
  170        1.247   2.461   0.000   3.707
  171        1.240   2.448   0.000   3.688
  172        1.241   2.443   0.000   3.684
  173        1.255   2.404   0.000   3.659
  174        1.241   2.465   0.000   3.707
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.692
  179        1.239   2.456   0.000   3.695
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.453   0.000   3.692
  184        1.239   2.454   0.000   3.694
  185        1.244   2.441   0.000   3.685
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.242   2.466   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.240   2.451   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.693
  205        1.239   2.451   0.000   3.690
  206        1.243   2.460   0.000   3.704
  207        1.240   2.441   0.000   3.681
  208        1.239   2.451   0.000   3.690
  209        1.240   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   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.693
  220        1.239   2.450   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.689
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.449   0.000   3.689
  226        1.242   2.446   0.000   3.688
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.449   0.000   3.688
  232        1.241   2.454   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.456   0.000   3.695
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.258   2.424   0.000   3.682
  245        1.243   2.446   0.000   3.690
  246        1.239   2.448   0.000   3.687
  247        1.251   2.410   0.000   3.660
  248        1.247   2.451   0.000   3.698
  249        1.239   2.454   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.252   2.401   0.000   3.654
  252        1.239   2.452   0.000   3.691
  253        1.239   2.458   0.000   3.697
  254        1.240   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.451   0.000   3.693
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.448   0.000   3.692
  261        1.239   2.451   0.000   3.690
  262        1.254   2.421   0.000   3.674
  263        1.245   2.452   0.000   3.697
  264        1.239   2.457   0.000   3.696
  265        1.243   2.455   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.691
  279        1.239   2.453   0.000   3.692
  280        1.242   2.453   0.000   3.695
  281        1.240   2.448   0.000   3.688
  282        1.239   2.449   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.240   2.448   0.000   3.687
  286        1.239   2.455   0.000   3.694
  287        1.239   2.448   0.000   3.687
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.689
  298        1.240   2.454   0.000   3.693
  299        1.239   2.451   0.000   3.691
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.178 575.593  56.513 969.284



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000   0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1343: real time      0.1349
    FORLOC:  cpu time      0.0675: real time      0.0677
    FORNL :  cpu time      1.8049: real time      1.8171
    FORCOR:  cpu time      1.1655: real time      1.1689
    FORHAR:  cpu time      0.0701: real time      0.0703
    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  =     -1811.84981444 eV

  energy  without entropy=    -1811.84981443  energy(sigma->0) =    -1811.84981443
 
 d Force = 0.1130242E-01[ 0.300E-02, 0.196E-01]  d Energy = 0.1136952E-01-0.671E-04
 d Force =-0.2307626E+00[-0.254E+00,-0.208E+00]  d Ewald  =-0.2307839E+00 0.213E-04


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


    POTLOK:  cpu time      1.1589: real time      1.1628


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.097737    0.026628
  FORCE total and by dimension    0.461205    0.094571
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.011370  1 .order   -0.011302   -0.019605   -0.002999
  (g-gl).g = 0.163E-01      g.g   = 0.161E-01  gl.gl    = 0.259E-01
 g(Force)  = 0.161E-01   g(Stress)= 0.000E+00 ortho     = 0.534E-04
 gamma     =   0.62945
 trial     =   1.21664
 opt step  =   1.43639  (harmonic =   1.43639) maximal distance =0.00856191
 next E    = -1811.850018   (d E  =  -0.01157)


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


    WAVPRE:  cpu time      0.0610: real time      0.0708
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135858.84 KBytes
  max/ min on nodes  :       6985.25       4307.95

    ORTHCH:  cpu time      0.7128: real time      0.7175
     LOOP+:  cpu time     34.5300: real time     34.7734


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1461: real time      0.1473
    SETDIJ:  cpu time      1.0052: real time      1.0078
     EDDAV:  cpu time      6.5412: real time      6.5962
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1388: real time      0.1394
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.8349: real time      7.8944

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.3702143E-04  (-0.1790282E-01)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8336743 magnetization      -0.0000032

  free energy =  -0.181184985148E+04  energy without entropy=  -0.181184985148E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1479
    SETDIJ:  cpu time      1.0008: real time      1.0034
    EDDIAG:  cpu time      0.7509: real time      0.7560
  RMM-DIIS:  cpu time      3.4553: real time      3.4897
    ORTHCH:  cpu time      0.1625: real time      0.1634
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1400: real time      0.1406
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6601: real time      5.7048

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2474188E-03  (-0.3020688E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8337775 magnetization      -0.0000025

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0061
  1.0061

  free energy =  -0.181185009890E+04  energy without entropy=  -0.181185009890E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1477
    SETDIJ:  cpu time      0.9929: real time      0.9954
    EDDIAG:  cpu time      0.7452: real time      0.7499
  RMM-DIIS:  cpu time      2.5663: real time      2.5846
    ORTHCH:  cpu time      0.1573: real time      0.1584
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6097: real time      4.6372

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.2692087E-04  (-0.4190943E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8337775 magnetization      -0.0000025

  free energy =  -0.181185012582E+04  energy without entropy=  -0.181185012582E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.773
    4        1.007   1.401   0.381   2.790
    5        1.007   1.392   0.377   2.776
    6        1.006   1.393   0.377   2.777
    7        1.007   1.396   0.379   2.782
    8        1.007   1.393   0.377   2.777
    9        1.006   1.395   0.378   2.779
   10        1.008   1.399   0.380   2.787
   11        1.004   1.380   0.371   2.756
   12        1.005   1.387   0.374   2.767
   13        1.009   1.401   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.385   0.373   2.763
   16        1.012   1.405   0.389   2.806
   17        1.005   1.387   0.375   2.767
   18        1.007   1.394   0.377   2.778
   19        1.043   1.411   0.399   2.853
   20        1.000   1.372   0.376   2.748
   21        1.005   1.382   0.373   2.760
   22        1.018   1.365   0.372   2.755
   23        1.022   1.411   0.388   2.820
   24        1.002   1.370   0.367   2.740
   25        1.011   1.412   0.388   2.811
   26        1.002   1.322   0.353   2.676
   27        1.007   1.395   0.378   2.780
   28        1.008   1.401   0.381   2.790
   29        1.004   1.380   0.372   2.756
   30        1.005   1.386   0.374   2.766
   31        1.013   1.400   0.388   2.800
   32        1.007   1.397   0.379   2.783
   33        1.006   1.392   0.377   2.776
   34        1.039   1.421   0.424   2.883
   35        0.996   1.349   0.364   2.710
   36        1.009   1.403   0.381   2.792
   37        1.036   1.355   0.376   2.767
   38        1.026   1.410   0.387   2.823
   39        1.002   1.369   0.368   2.739
   40        1.012   1.413   0.387   2.812
   41        1.009   1.377   0.369   2.756
   42        1.007   1.398   0.379   2.785
   43        1.010   1.406   0.383   2.799
   44        1.007   1.392   0.377   2.776
   45        1.005   1.387   0.374   2.766
   46        1.005   1.384   0.373   2.762
   47        1.005   1.388   0.375   2.769
   48        1.005   1.386   0.374   2.764
   49        1.013   1.401   0.388   2.802
   50        1.006   1.393   0.378   2.777
   51        1.006   1.389   0.375   2.770
   52        1.009   1.396   0.386   2.791
   53        1.008   1.400   0.380   2.788
   54        1.007   1.395   0.378   2.780
   55        1.008   1.398   0.381   2.787
   56        1.001   1.320   0.352   2.673
   57        1.006   1.391   0.376   2.774
   58        1.005   1.389   0.376   2.770
   59        1.006   1.388   0.375   2.769
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.769
   62        1.006   1.390   0.376   2.772
   63        1.005   1.387   0.374   2.767
   64        1.011   1.408   0.383   2.802
   65        1.006   1.392   0.377   2.775
   66        1.005   1.386   0.374   2.765
   67        1.007   1.394   0.378   2.778
   68        1.006   1.394   0.378   2.779
   69        1.005   1.388   0.375   2.768
   70        1.010   1.408   0.383   2.801
   71        1.004   1.382   0.372   2.759
   72        1.005   1.383   0.373   2.761
   73        1.007   1.396   0.378   2.781
   74        1.004   1.377   0.370   2.750
   75        1.006   1.388   0.375   2.768
   76        1.003   1.378   0.371   2.752
   77        1.005   1.389   0.376   2.770
   78        1.005   1.388   0.375   2.768
   79        1.007   1.401   0.382   2.790
   80        1.006   1.405   0.385   2.796
   81        1.005   1.383   0.372   2.760
   82        1.006   1.386   0.375   2.767
   83        0.999   1.349   0.359   2.707
   84        1.008   1.400   0.380   2.788
   85        1.007   1.395   0.378   2.779
   86        1.008   1.398   0.380   2.786
   87        1.004   1.379   0.371   2.754
   88        1.005   1.387   0.374   2.767
   89        1.006   1.392   0.377   2.774
   90        1.005   1.387   0.374   2.766
   91        1.005   1.388   0.375   2.768
   92        1.008   1.401   0.381   2.790
   93        1.006   1.390   0.376   2.772
   94        1.013   1.407   0.390   2.810
   95        1.011   1.404   0.392   2.807
   96        1.004   1.379   0.371   2.754
   97        1.001   1.315   0.352   2.668
   98        1.001   1.265   0.388   2.655
   99        1.004   1.383   0.375   2.761
  100        1.007   1.390   0.377   2.773
  101        1.018   1.394   0.383   2.795
  102        1.007   1.398   0.380   2.785
  103        1.007   1.393   0.377   2.777
  104        1.009   1.404   0.383   2.796
  105        1.005   1.382   0.372   2.759
  106        1.004   1.379   0.371   2.755
  107        1.006   1.386   0.375   2.766
  108        1.006   1.390   0.376   2.772
  109        1.010   1.392   0.383   2.786
  110        1.005   1.384   0.382   2.770
  111        1.005   1.385   0.374   2.763
  112        1.005   1.378   0.379   2.762
  113        1.008   1.364   0.374   2.746
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.374   2.761
  116        1.018   1.397   0.388   2.802
  117        1.008   1.404   0.382   2.794
  118        1.006   1.390   0.376   2.772
  119        1.007   1.392   0.376   2.776
  120        1.006   1.387   0.374   2.767
  121        1.005   1.386   0.374   2.766
  122        1.005   1.387   0.374   2.766
  123        1.006   1.389   0.375   2.770
  124        1.005   1.384   0.373   2.762
  125        1.005   1.387   0.375   2.768
  126        1.006   1.389   0.375   2.769
  127        1.005   1.387   0.374   2.766
  128        1.004   1.378   0.371   2.753
  129        1.007   1.396   0.378   2.781
  130        1.005   1.384   0.373   2.762
  131        1.008   1.402   0.382   2.792
  132        1.005   1.380   0.371   2.756
  133        1.006   1.391   0.376   2.773
  134        1.009   1.406   0.383   2.798
  135        1.004   1.377   0.370   2.751
  136        1.005   1.388   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.384   0.373   2.762
  139        1.005   1.389   0.375   2.769
  140        1.005   1.383   0.373   2.760
  141        1.006   1.390   0.375   2.771
  142        1.005   1.386   0.374   2.765
  143        1.004   1.379   0.371   2.755
  144        1.006   1.391   0.376   2.773
  145        1.006   1.388   0.375   2.769
  146        1.008   1.402   0.381   2.790
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   0.373   2.763
  149        1.006   1.396   0.378   2.780
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.455   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.444   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.695
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.442   0.000   3.684
  170        1.247   2.461   0.000   3.707
  171        1.240   2.448   0.000   3.688
  172        1.241   2.443   0.000   3.684
  173        1.255   2.404   0.000   3.659
  174        1.241   2.466   0.000   3.707
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.692
  179        1.239   2.456   0.000   3.695
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.451   0.000   3.690
  183        1.240   2.453   0.000   3.692
  184        1.239   2.454   0.000   3.693
  185        1.244   2.441   0.000   3.685
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.242   2.466   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.240   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.240   2.451   0.000   3.691
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.693
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.441   0.000   3.681
  208        1.239   2.451   0.000   3.690
  209        1.240   2.451   0.000   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   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.693
  220        1.239   2.450   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.689
  226        1.242   2.446   0.000   3.688
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.449   0.000   3.688
  232        1.241   2.454   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.456   0.000   3.695
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.692
  244        1.258   2.424   0.000   3.682
  245        1.243   2.446   0.000   3.690
  246        1.239   2.448   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.451   0.000   3.698
  249        1.240   2.454   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.252   2.401   0.000   3.653
  252        1.239   2.452   0.000   3.692
  253        1.239   2.458   0.000   3.697
  254        1.240   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.451   0.000   3.693
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.448   0.000   3.692
  261        1.239   2.451   0.000   3.690
  262        1.254   2.421   0.000   3.675
  263        1.245   2.452   0.000   3.697
  264        1.239   2.457   0.000   3.696
  265        1.243   2.454   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.691
  279        1.239   2.453   0.000   3.692
  280        1.242   2.453   0.000   3.695
  281        1.240   2.448   0.000   3.688
  282        1.239   2.449   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.240   2.448   0.000   3.687
  286        1.239   2.455   0.000   3.694
  287        1.239   2.448   0.000   3.687
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.689
  298        1.240   2.454   0.000   3.693
  299        1.239   2.451   0.000   3.691
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.179 575.596  56.514 969.289



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1346: real time      0.1429
    FORLOC:  cpu time      0.0661: real time      0.0663
    FORNL :  cpu time      2.4088: real time      2.4217
    FORCOR:  cpu time      1.1568: real time      1.1602
    FORHAR:  cpu time      0.0992: real time      0.0995
    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  =     -1811.85012582 eV

  energy  without entropy=    -1811.85012582  energy(sigma->0) =    -1811.85012582
 
 d Force = 0.2431019E-03[-0.556E-04, 0.542E-03]  d Energy = 0.3113855E-03-0.683E-04
 d Force =-0.4654522E-01[-0.473E-01,-0.458E-01]  d Ewald  =-0.4654543E-01 0.213E-06


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


    POTLOK:  cpu time      1.1497: real time      1.1537


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.135461    0.030760
  FORCE total and by dimension    0.532782    0.132369
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0612: real time      0.0687
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135866.88 KBytes
  max/ min on nodes  :       6985.22       4309.57

    ORTHCH:  cpu time      0.7144: real time      0.7190
     LOOP+:  cpu time     23.9389: real time     24.1174


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1469
    SETDIJ:  cpu time      1.0035: real time      1.0064
     EDDAV:  cpu time      6.0368: real time      6.1127
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1394: real time      0.1401
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3290: real time      7.4098

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3469706E-03  (-0.6083168E+00)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8348948 magnetization      -0.0000066

  free energy =  -0.181185044587E+04  energy without entropy=  -0.181185044586E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1487
    SETDIJ:  cpu time      0.9983: real time      1.0012
    EDDIAG:  cpu time      0.7534: real time      0.7676
  RMM-DIIS:  cpu time      3.4666: real time      3.4896
    ORTHCH:  cpu time      0.1570: real time      0.1578
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1361: real time      0.1367
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6634: real time      5.7059

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7500692E-02  (-0.9604234E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8345847 magnetization      -0.0000040

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0162
  1.0162

  free energy =  -0.181185794656E+04  energy without entropy=  -0.181185794655E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1471: real time      0.1480
    SETDIJ:  cpu time      0.9955: real time      0.9980
    EDDIAG:  cpu time      0.7482: real time      0.7616
  RMM-DIIS:  cpu time      3.6296: real time      3.6581
    ORTHCH:  cpu time      0.1594: real time      0.1603
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1358: real time      0.1364
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8195: real time      5.8665

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.7056497E-03  (-0.1358971E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8348318 magnetization      -0.0000032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2326
  1.2326  1.2326

  free energy =  -0.181185865221E+04  energy without entropy=  -0.181185865220E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1518
    SETDIJ:  cpu time      1.0020: real time      1.0046
    EDDIAG:  cpu time      0.7455: real time      0.7503
  RMM-DIIS:  cpu time      3.4360: real time      3.4592
    ORTHCH:  cpu time      0.1669: real time      0.1678
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1376: real time      0.1382
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6389: real time      5.6761

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.3046019E-03  (-0.1868522E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8358394 magnetization      -0.0000018

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4506
  2.1646  0.9212  1.2659

  free energy =  -0.181185834761E+04  energy without entropy=  -0.181185834760E+04


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1478
    SETDIJ:  cpu time      0.9932: real time      0.9988
    EDDIAG:  cpu time      0.7326: real time      0.7375
  RMM-DIIS:  cpu time      2.6297: real time      2.6484
    ORTHCH:  cpu time      0.1617: real time      0.1627
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.6650: real time      4.6963

 eigenvalue-minimisations  :  2455
 total energy-change (2. order) :-0.3250490E-05  (-0.5840982E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8358394 magnetization      -0.0000018

  free energy =  -0.181185835086E+04  energy without entropy=  -0.181185835085E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.376   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.390   0.376   2.772
    4        1.007   1.401   0.381   2.790
    5        1.007   1.392   0.376   2.775
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    8        1.007   1.393   0.377   2.776
    9        1.006   1.392   0.377   2.775
   10        1.008   1.400   0.380   2.788
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.765
   13        1.009   1.402   0.381   2.793
   14        1.005   1.387   0.374   2.767
   15        1.005   1.384   0.373   2.762
   16        1.012   1.406   0.389   2.807
   17        1.005   1.387   0.375   2.767
   18        1.007   1.395   0.378   2.779
   19        1.042   1.407   0.397   2.847
   20        1.000   1.374   0.377   2.751
   21        1.005   1.381   0.372   2.758
   22        1.017   1.363   0.371   2.751
   23        1.021   1.410   0.387   2.818
   24        1.002   1.370   0.368   2.741
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.007   1.395   0.378   2.779
   28        1.008   1.400   0.380   2.789
   29        1.004   1.379   0.371   2.754
   30        1.005   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.797
   32        1.007   1.395   0.378   2.780
   33        1.006   1.392   0.376   2.775
   34        1.038   1.421   0.424   2.883
   35        0.996   1.350   0.364   2.711
   36        1.009   1.402   0.380   2.791
   37        1.035   1.351   0.374   2.761
   38        1.026   1.413   0.388   2.827
   39        1.002   1.369   0.367   2.738
   40        1.012   1.412   0.386   2.810
   41        1.009   1.380   0.371   2.760
   42        1.007   1.397   0.379   2.782
   43        1.011   1.407   0.383   2.801
   44        1.006   1.392   0.377   2.775
   45        1.005   1.387   0.374   2.767
   46        1.005   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.769
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.388   2.803
   50        1.006   1.393   0.378   2.777
   51        1.006   1.391   0.376   2.773
   52        1.010   1.398   0.387   2.795
   53        1.008   1.400   0.380   2.788
   54        1.007   1.394   0.377   2.778
   55        1.008   1.395   0.380   2.782
   56        1.001   1.320   0.352   2.673
   57        1.006   1.391   0.376   2.774
   58        1.005   1.390   0.376   2.772
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.770
   62        1.006   1.388   0.375   2.769
   63        1.005   1.388   0.375   2.768
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.772
   66        1.005   1.387   0.374   2.767
   67        1.007   1.396   0.379   2.781
   68        1.006   1.394   0.378   2.778
   69        1.005   1.387   0.374   2.766
   70        1.010   1.407   0.383   2.800
   71        1.005   1.383   0.373   2.760
   72        1.005   1.385   0.373   2.764
   73        1.007   1.396   0.378   2.781
   74        1.004   1.378   0.370   2.752
   75        1.005   1.388   0.375   2.768
   76        1.003   1.378   0.370   2.751
   77        1.005   1.389   0.376   2.770
   78        1.006   1.390   0.376   2.771
   79        1.008   1.402   0.382   2.791
   80        1.007   1.406   0.385   2.798
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.375   2.765
   83        0.999   1.347   0.358   2.704
   84        1.009   1.402   0.381   2.791
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.381   2.788
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.378   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.391   0.376   2.772
   92        1.008   1.400   0.381   2.789
   93        1.006   1.392   0.377   2.775
   94        1.013   1.409   0.391   2.813
   95        1.011   1.406   0.393   2.811
   96        1.004   1.379   0.371   2.753
   97        1.001   1.314   0.352   2.667
   98        1.002   1.262   0.386   2.650
   99        1.003   1.381   0.374   2.759
  100        1.006   1.389   0.376   2.772
  101        1.018   1.393   0.382   2.793
  102        1.007   1.400   0.381   2.788
  103        1.006   1.393   0.377   2.776
  104        1.009   1.404   0.383   2.796
  105        1.005   1.381   0.372   2.757
  106        1.004   1.379   0.371   2.754
  107        1.006   1.386   0.375   2.767
  108        1.006   1.391   0.376   2.773
  109        1.011   1.394   0.384   2.789
  110        1.005   1.384   0.382   2.770
  111        1.005   1.384   0.373   2.761
  112        1.006   1.379   0.379   2.763
  113        1.008   1.362   0.374   2.743
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.374   2.760
  116        1.018   1.394   0.386   2.799
  117        1.008   1.402   0.381   2.791
  118        1.006   1.391   0.376   2.773
  119        1.008   1.394   0.377   2.778
  120        1.006   1.387   0.374   2.767
  121        1.005   1.384   0.373   2.762
  122        1.005   1.388   0.375   2.768
  123        1.005   1.387   0.374   2.767
  124        1.004   1.382   0.372   2.759
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.770
  127        1.005   1.388   0.374   2.767
  128        1.004   1.378   0.372   2.754
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.765
  131        1.008   1.402   0.382   2.792
  132        1.005   1.382   0.372   2.758
  133        1.006   1.392   0.377   2.774
  134        1.009   1.405   0.383   2.797
  135        1.004   1.380   0.371   2.755
  136        1.005   1.387   0.374   2.766
  137        1.008   1.403   0.381   2.792
  138        1.005   1.384   0.373   2.762
  139        1.005   1.388   0.375   2.768
  140        1.005   1.383   0.373   2.761
  141        1.006   1.389   0.375   2.770
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.754
  144        1.006   1.390   0.375   2.771
  145        1.006   1.388   0.375   2.768
  146        1.008   1.400   0.380   2.788
  147        1.005   1.385   0.373   2.763
  148        1.005   1.387   0.374   2.766
  149        1.006   1.396   0.379   2.781
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.691
  160        1.239   2.451   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.684
  173        1.255   2.404   0.000   3.659
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.453   0.000   3.693
  184        1.239   2.454   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.240   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.240   2.450   0.000   3.691
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.692
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.441   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.689
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.451   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.690
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.689
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.464   0.000   3.706
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.695
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.258   2.422   0.000   3.680
  245        1.243   2.446   0.000   3.689
  246        1.239   2.448   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.450   0.000   3.698
  249        1.240   2.454   0.000   3.694
  250        1.241   2.457   0.000   3.697
  251        1.252   2.401   0.000   3.654
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.255   2.418   0.000   3.673
  263        1.245   2.453   0.000   3.697
  264        1.239   2.456   0.000   3.696
  265        1.243   2.455   0.000   3.698
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.451   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.691
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.240   2.448   0.000   3.688
  286        1.239   2.455   0.000   3.695
  287        1.239   2.448   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.449   0.000   3.688
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.182 575.591  56.511 969.283



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000   0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1330: real time      0.1337
    FORLOC:  cpu time      0.0679: real time      0.0681
    FORNL :  cpu time      1.7891: real time      1.8009
    FORCOR:  cpu time      1.1693: real time      1.1727
    FORHAR:  cpu time      0.0709: real time      0.0711
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.85835086 eV

  energy  without entropy=    -1811.85835085  energy(sigma->0) =    -1811.85835086
 
 d Force = 0.7919404E-02[-0.950E-03, 0.168E-01]  d Energy = 0.8225041E-02-0.306E-03
 d Force = 0.2489642E+00[ 0.222E+00, 0.276E+00]  d Ewald  = 0.2489896E+00-0.254E-04


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


    POTLOK:  cpu time      1.1555: real time      1.1594


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.098331    0.024059
  FORCE total and by dimension    0.416720    0.093847
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.008225  1 .order   -0.007919   -0.016788    0.000950
  (g-gl).g = 0.135E-01      g.g   = 0.137E-01  gl.gl    = 0.161E-01
 g(Force)  = 0.137E-01   g(Stress)= 0.000E+00 ortho     =-0.253E-03
 gamma     =   0.84218
 trial     =   1.24533
 opt step  =   1.17866  (harmonic =   1.17866) maximal distance =0.00624241
 next E    = -1811.858071   (d E  =  -0.00794)


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


    WAVPRE:  cpu time      0.0612: real time      0.0681
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135865.64 KBytes
  max/ min on nodes  :       6984.46       4309.63

    ORTHCH:  cpu time      0.7938: real time      0.7983
     LOOP+:  cpu time     34.4177: real time     34.7050


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      0.9975: real time      1.0002
     EDDAV:  cpu time      6.9052: real time      6.9730
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1395: real time      0.1403
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.1940: real time      8.2665

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.1833526E-04  (-0.1721152E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8357807 magnetization       0.0000002

  free energy =  -0.181185836595E+04  energy without entropy=  -0.181185836593E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1485
    SETDIJ:  cpu time      0.9953: real time      0.9981
    EDDIAG:  cpu time      0.7416: real time      0.7463
  RMM-DIIS:  cpu time      2.3512: real time      2.3669
    ORTHCH:  cpu time      0.1721: real time      0.1730
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4076: real time      4.4336

 eigenvalue-minimisations  :  2133
 total energy-change (2. order) :-0.1537232E-04  (-0.2205506E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8357807 magnetization       0.0000002

  free energy =  -0.181185838132E+04  energy without entropy=  -0.181185838131E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.376   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.390   0.376   2.772
    4        1.007   1.401   0.381   2.790
    5        1.007   1.392   0.376   2.775
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    8        1.007   1.393   0.377   2.776
    9        1.006   1.392   0.377   2.775
   10        1.008   1.400   0.380   2.788
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.765
   13        1.009   1.402   0.381   2.792
   14        1.005   1.387   0.374   2.767
   15        1.005   1.384   0.373   2.762
   16        1.012   1.406   0.389   2.807
   17        1.005   1.387   0.375   2.767
   18        1.007   1.395   0.378   2.779
   19        1.042   1.407   0.398   2.847
   20        1.000   1.374   0.377   2.750
   21        1.005   1.381   0.372   2.759
   22        1.017   1.363   0.371   2.751
   23        1.021   1.410   0.387   2.818
   24        1.002   1.370   0.368   2.741
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.007   1.395   0.378   2.779
   28        1.008   1.400   0.380   2.789
   29        1.004   1.379   0.371   2.754
   30        1.005   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.797
   32        1.007   1.395   0.378   2.780
   33        1.006   1.392   0.376   2.775
   34        1.038   1.421   0.424   2.883
   35        0.996   1.350   0.364   2.711
   36        1.009   1.402   0.380   2.791
   37        1.035   1.351   0.374   2.761
   38        1.026   1.413   0.388   2.827
   39        1.002   1.369   0.367   2.738
   40        1.012   1.412   0.386   2.810
   41        1.009   1.380   0.370   2.760
   42        1.007   1.397   0.379   2.783
   43        1.011   1.407   0.383   2.801
   44        1.006   1.392   0.377   2.775
   45        1.005   1.387   0.374   2.767
   46        1.005   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.769
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.388   2.803
   50        1.006   1.393   0.378   2.777
   51        1.006   1.391   0.376   2.773
   52        1.010   1.398   0.387   2.794
   53        1.008   1.400   0.380   2.788
   54        1.007   1.394   0.377   2.778
   55        1.008   1.395   0.380   2.783
   56        1.001   1.320   0.352   2.673
   57        1.006   1.391   0.376   2.774
   58        1.005   1.390   0.376   2.772
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.770
   62        1.006   1.389   0.375   2.769
   63        1.005   1.388   0.375   2.768
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.772
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.379   2.781
   68        1.006   1.394   0.378   2.778
   69        1.005   1.387   0.374   2.766
   70        1.010   1.407   0.383   2.800
   71        1.005   1.383   0.373   2.760
   72        1.005   1.385   0.373   2.763
   73        1.007   1.396   0.378   2.781
   74        1.004   1.378   0.370   2.752
   75        1.005   1.388   0.375   2.768
   76        1.003   1.378   0.370   2.751
   77        1.005   1.389   0.376   2.770
   78        1.006   1.390   0.376   2.771
   79        1.008   1.402   0.382   2.791
   80        1.007   1.406   0.385   2.798
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.375   2.765
   83        0.999   1.347   0.358   2.704
   84        1.009   1.402   0.381   2.791
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.381   2.788
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.376   2.772
   92        1.008   1.400   0.381   2.789
   93        1.006   1.392   0.377   2.775
   94        1.013   1.409   0.391   2.813
   95        1.011   1.406   0.393   2.811
   96        1.004   1.379   0.371   2.753
   97        1.001   1.315   0.352   2.667
   98        1.002   1.263   0.386   2.650
   99        1.003   1.382   0.374   2.759
  100        1.006   1.389   0.376   2.772
  101        1.018   1.393   0.382   2.793
  102        1.007   1.400   0.380   2.787
  103        1.006   1.393   0.377   2.776
  104        1.009   1.404   0.383   2.796
  105        1.005   1.381   0.372   2.757
  106        1.004   1.379   0.371   2.754
  107        1.006   1.386   0.375   2.767
  108        1.006   1.391   0.376   2.773
  109        1.011   1.394   0.384   2.789
  110        1.005   1.384   0.382   2.770
  111        1.005   1.384   0.373   2.761
  112        1.006   1.378   0.379   2.763
  113        1.008   1.362   0.374   2.744
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.374   2.760
  116        1.018   1.395   0.386   2.799
  117        1.008   1.402   0.381   2.791
  118        1.006   1.391   0.376   2.773
  119        1.008   1.394   0.377   2.778
  120        1.006   1.387   0.374   2.767
  121        1.005   1.384   0.373   2.762
  122        1.005   1.388   0.375   2.768
  123        1.005   1.387   0.374   2.767
  124        1.004   1.382   0.372   2.759
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.770
  127        1.005   1.388   0.374   2.767
  128        1.004   1.378   0.372   2.754
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.765
  131        1.008   1.402   0.382   2.792
  132        1.005   1.382   0.372   2.758
  133        1.006   1.392   0.377   2.774
  134        1.009   1.405   0.383   2.797
  135        1.004   1.380   0.371   2.755
  136        1.005   1.387   0.374   2.767
  137        1.008   1.403   0.381   2.792
  138        1.005   1.384   0.373   2.762
  139        1.005   1.388   0.375   2.768
  140        1.005   1.383   0.373   2.761
  141        1.006   1.389   0.375   2.770
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.754
  144        1.006   1.390   0.375   2.771
  145        1.006   1.388   0.375   2.768
  146        1.008   1.400   0.380   2.788
  147        1.005   1.385   0.373   2.763
  148        1.005   1.387   0.374   2.766
  149        1.006   1.396   0.379   2.781
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.691
  160        1.239   2.451   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.684
  173        1.255   2.404   0.000   3.659
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.453   0.000   3.693
  184        1.239   2.454   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.240   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.240   2.450   0.000   3.691
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.692
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.441   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.451   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.690
  223        1.239   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.689
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.464   0.000   3.706
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.258   2.422   0.000   3.680
  245        1.243   2.446   0.000   3.689
  246        1.239   2.448   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.450   0.000   3.698
  249        1.240   2.454   0.000   3.694
  250        1.241   2.457   0.000   3.697
  251        1.252   2.401   0.000   3.654
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.255   2.418   0.000   3.673
  263        1.245   2.453   0.000   3.697
  264        1.239   2.456   0.000   3.696
  265        1.243   2.455   0.000   3.698
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.451   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.691
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.240   2.448   0.000   3.688
  286        1.239   2.455   0.000   3.695
  287        1.239   2.448   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.181 575.591  56.511 969.284



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1362: real time      0.1369
    FORLOC:  cpu time      0.0678: real time      0.0680
    FORNL :  cpu time      1.7991: real time      1.8096
    FORCOR:  cpu time      1.1616: real time      1.1648
    FORHAR:  cpu time      0.0702: real time      0.0704
    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  =     -1811.85838132 eV

  energy  without entropy=    -1811.85838131  energy(sigma->0) =    -1811.85838131
 
 d Force = 0.1339456E-04[-0.240E-04, 0.508E-04]  d Energy = 0.3045709E-04-0.171E-04
 d Force =-0.1197381E-01[-0.121E-01,-0.119E-01]  d Ewald  =-0.1197398E-01 0.166E-06


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


    POTLOK:  cpu time      1.1578: 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     0.089781    0.022930
  FORCE total and by dimension    0.397159    0.085442
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.0672
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135874.31 KBytes
  max/ min on nodes  :       6984.90       4309.06

    ORTHCH:  cpu time      0.7241: real time      0.7283
     LOOP+:  cpu time     17.8227: real time     17.9544


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      0.9960: real time      0.9987
     EDDAV:  cpu time      6.0118: real time      6.0536
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1421: real time      0.1429
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.2998: real time      7.3461

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.1027156E-02  (-0.2716436E+00)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8352376 magnetization       0.0000097

  free energy =  -0.181185939310E+04  energy without entropy=  -0.181185939309E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1486
    SETDIJ:  cpu time      0.9890: real time      0.9918
    EDDIAG:  cpu time      0.7369: real time      0.7423
  RMM-DIIS:  cpu time      3.5472: real time      3.5715
    ORTHCH:  cpu time      0.1580: real time      0.1589
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1352: real time      0.1359
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7181: real time      5.7533

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3282133E-02  (-0.4213859E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8353309 magnetization       0.0000048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0234
  1.0234

  free energy =  -0.181186267524E+04  energy without entropy=  -0.181186267523E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1476
    SETDIJ:  cpu time      0.9729: real time      0.9960
    EDDIAG:  cpu time      0.7443: real time      0.7490
  RMM-DIIS:  cpu time      3.6347: real time      3.6696
    ORTHCH:  cpu time      0.1566: real time      0.1576
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1370: real time      0.1376
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7971: real time      5.8623

 eigenvalue-minimisations  :  3513
 total energy-change (2. order) :-0.2687848E-03  (-0.5703369E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8353224 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2505
  1.2505  1.2505

  free energy =  -0.181186294402E+04  energy without entropy=  -0.181186294401E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1479
    SETDIJ:  cpu time      1.0009: real time      1.0036
    EDDIAG:  cpu time      0.7324: real time      0.7370
  RMM-DIIS:  cpu time      2.9494: real time      2.9693
    ORTHCH:  cpu time      0.1619: real time      0.1628
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9924: real time      5.0213

 eigenvalue-minimisations  :  2799
 total energy-change (2. order) : 0.1418230E-03  (-0.8598983E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8353224 magnetization      -0.0000006

  free energy =  -0.181186280220E+04  energy without entropy=  -0.181186280219E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.376   2.773
    2        1.004   1.380   0.371   2.755
    3        1.006   1.390   0.376   2.772
    4        1.007   1.401   0.382   2.790
    5        1.006   1.391   0.376   2.774
    6        1.007   1.397   0.379   2.782
    7        1.007   1.397   0.379   2.784
    8        1.007   1.394   0.377   2.778
    9        1.006   1.391   0.376   2.773
   10        1.008   1.400   0.380   2.787
   11        1.005   1.382   0.372   2.759
   12        1.005   1.386   0.374   2.765
   13        1.009   1.402   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.012   1.404   0.388   2.804
   17        1.005   1.386   0.374   2.764
   18        1.007   1.396   0.378   2.781
   19        1.043   1.407   0.398   2.847
   20        1.000   1.374   0.377   2.751
   21        1.005   1.381   0.372   2.757
   22        1.017   1.361   0.370   2.748
   23        1.021   1.410   0.387   2.818
   24        1.002   1.369   0.367   2.739
   25        1.011   1.413   0.388   2.812
   26        1.002   1.321   0.352   2.676
   27        1.007   1.393   0.377   2.777
   28        1.009   1.403   0.382   2.793
   29        1.004   1.379   0.371   2.754
   30        1.005   1.388   0.375   2.768
   31        1.012   1.398   0.387   2.797
   32        1.007   1.395   0.378   2.779
   33        1.006   1.391   0.376   2.773
   34        1.039   1.421   0.424   2.884
   35        0.997   1.350   0.364   2.711
   36        1.009   1.402   0.380   2.791
   37        1.036   1.352   0.375   2.763
   38        1.026   1.415   0.389   2.829
   39        1.002   1.370   0.368   2.741
   40        1.011   1.412   0.386   2.809
   41        1.009   1.379   0.370   2.758
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.384   2.803
   44        1.006   1.392   0.377   2.775
   45        1.005   1.387   0.374   2.767
   46        1.004   1.381   0.372   2.758
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.766
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.391   0.376   2.773
   52        1.009   1.396   0.386   2.791
   53        1.008   1.400   0.380   2.788
   54        1.006   1.393   0.377   2.776
   55        1.008   1.395   0.380   2.782
   56        1.001   1.319   0.351   2.671
   57        1.007   1.393   0.377   2.776
   58        1.006   1.391   0.377   2.773
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.766
   61        1.005   1.389   0.375   2.769
   62        1.006   1.389   0.375   2.770
   63        1.005   1.387   0.374   2.766
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.772
   66        1.005   1.386   0.374   2.765
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.005   1.387   0.374   2.766
   70        1.010   1.405   0.382   2.796
   71        1.005   1.384   0.373   2.761
   72        1.005   1.387   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.379   0.371   2.753
   75        1.005   1.386   0.374   2.765
   76        1.003   1.379   0.371   2.753
   77        1.005   1.389   0.376   2.771
   78        1.006   1.391   0.376   2.773
   79        1.008   1.401   0.382   2.791
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.762
   82        1.005   1.385   0.374   2.764
   83        0.999   1.348   0.359   2.706
   84        1.009   1.403   0.381   2.793
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.381   2.788
   87        1.004   1.379   0.371   2.755
   88        1.005   1.386   0.374   2.765
   89        1.006   1.394   0.378   2.778
   90        1.005   1.388   0.375   2.768
   91        1.006   1.392   0.376   2.774
   92        1.008   1.401   0.381   2.790
   93        1.006   1.392   0.377   2.775
   94        1.013   1.408   0.391   2.812
   95        1.011   1.406   0.393   2.810
   96        1.004   1.378   0.370   2.752
   97        1.001   1.315   0.352   2.667
   98        1.002   1.264   0.386   2.652
   99        1.003   1.380   0.374   2.756
  100        1.006   1.389   0.376   2.772
  101        1.018   1.393   0.383   2.794
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.778
  104        1.009   1.403   0.382   2.795
  105        1.005   1.381   0.372   2.758
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.771
  108        1.006   1.391   0.376   2.773
  109        1.011   1.394   0.384   2.789
  110        1.004   1.381   0.381   2.767
  111        1.005   1.385   0.374   2.763
  112        1.006   1.379   0.379   2.764
  113        1.008   1.363   0.374   2.745
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.373   2.759
  116        1.017   1.393   0.386   2.796
  117        1.007   1.401   0.381   2.789
  118        1.006   1.393   0.377   2.776
  119        1.008   1.394   0.377   2.778
  120        1.006   1.388   0.374   2.769
  121        1.005   1.384   0.373   2.763
  122        1.006   1.388   0.375   2.769
  123        1.005   1.386   0.374   2.765
  124        1.004   1.380   0.372   2.756
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.770
  127        1.005   1.388   0.375   2.768
  128        1.004   1.378   0.372   2.754
  129        1.007   1.394   0.378   2.778
  130        1.005   1.387   0.374   2.766
  131        1.008   1.401   0.382   2.792
  132        1.005   1.382   0.372   2.758
  133        1.006   1.393   0.377   2.776
  134        1.009   1.404   0.382   2.795
  135        1.005   1.381   0.372   2.758
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.793
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.384   0.373   2.762
  141        1.006   1.389   0.375   2.769
  142        1.005   1.387   0.375   2.767
  143        1.004   1.380   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.388   0.375   2.768
  146        1.008   1.399   0.379   2.786
  147        1.005   1.385   0.374   2.764
  148        1.005   1.386   0.374   2.765
  149        1.007   1.397   0.379   2.782
  150        1.005   1.387   0.374   2.767
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.685
  159        1.240   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.683
  173        1.255   2.403   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.695
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.685
  192        1.240   2.447   0.000   3.687
  193        1.239   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.692
  205        1.239   2.452   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.239   2.450   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        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.451   0.000   3.690
  223        1.239   2.452   0.000   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.690
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.464   0.000   3.705
  230        1.239   2.450   0.000   3.689
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.258   2.423   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.659
  248        1.247   2.451   0.000   3.699
  249        1.240   2.454   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.252   2.401   0.000   3.654
  252        1.239   2.453   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.453   0.000   3.692
  259        1.246   2.436   0.000   3.682
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.254   2.419   0.000   3.674
  263        1.245   2.452   0.000   3.697
  264        1.239   2.455   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.693
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.449   0.000   3.689
  283        1.239   2.456   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.691
  291        1.239   2.452   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.453   0.000   3.693
  294        1.239   2.452   0.000   3.691
  295        1.239   2.455   0.000   3.694
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.454   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.182 575.602  56.513 969.298



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000  -0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000  -0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1418: real time      0.1425
    FORLOC:  cpu time      0.0680: real time      0.0681
    FORNL :  cpu time      1.8201: real time      1.8308
    FORCOR:  cpu time      1.1626: real time      1.1660
    FORHAR:  cpu time      0.0702: real time      0.0704
    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  =     -1811.86280220 eV

  energy  without entropy=    -1811.86280219  energy(sigma->0) =    -1811.86280219
 
 d Force = 0.4639875E-02[-0.343E-03, 0.962E-02]  d Energy = 0.4420879E-02 0.219E-03
 d Force =-0.1456585E+00[-0.161E+00,-0.130E+00]  d Ewald  =-0.1456578E+00-0.772E-06


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


    POTLOK:  cpu time      1.1430: real time      1.1463


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.058117    0.018175
  FORCE total and by dimension    0.314792    0.055649
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.004421  1 .order   -0.004640   -0.009623    0.000343
  (g-gl).g = 0.765E-02      g.g   = 0.761E-02  gl.gl    = 0.137E-01
 g(Force)  = 0.761E-02   g(Stress)= 0.000E+00 ortho     = 0.361E-03
 gamma     =   0.55879
 trial     =   1.23199
 opt step  =   1.18954  (harmonic =   1.18954) maximal distance =0.00395814
 next E    = -1811.863027   (d E  =  -0.00465)


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


    WAVPRE:  cpu time      0.0679: real time      0.0775
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135874.20 KBytes
  max/ min on nodes  :       6984.80       4308.96

    ORTHCH:  cpu time      0.7510: real time      0.7588
     LOOP+:  cpu time     29.0733: real time     29.2900


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1469: real time      0.1480
    SETDIJ:  cpu time      0.9914: real time      0.9939
     EDDAV:  cpu time      6.8164: real time      6.8626
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1381: real time      0.1387
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.0965: real time      8.1470

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.1270189E-03  (-0.4131899E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8354553 magnetization      -0.0000011

  free energy =  -0.181186281700E+04  energy without entropy=  -0.181186281700E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1659: real time      0.1674
    SETDIJ:  cpu time      0.9875: real time      0.9903
    EDDIAG:  cpu time      0.7382: real time      0.7431
  RMM-DIIS:  cpu time      2.2753: real time      2.2912
    ORTHCH:  cpu time      0.1613: real time      0.1623
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3294: real time      4.3556

 eigenvalue-minimisations  :  1996
 total energy-change (2. order) :-0.6786031E-05  (-0.1082737E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8354553 magnetization      -0.0000011

  free energy =  -0.181186282379E+04  energy without entropy=  -0.181186282378E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.376   2.773
    2        1.004   1.380   0.371   2.755
    3        1.006   1.390   0.376   2.772
    4        1.007   1.401   0.382   2.790
    5        1.006   1.391   0.376   2.774
    6        1.007   1.397   0.379   2.782
    7        1.007   1.397   0.379   2.784
    8        1.007   1.394   0.377   2.778
    9        1.006   1.391   0.376   2.773
   10        1.008   1.400   0.380   2.788
   11        1.005   1.382   0.372   2.759
   12        1.005   1.386   0.374   2.765
   13        1.009   1.402   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.012   1.405   0.388   2.805
   17        1.005   1.386   0.374   2.765
   18        1.007   1.396   0.378   2.781
   19        1.043   1.407   0.398   2.848
   20        1.000   1.374   0.377   2.751
   21        1.005   1.381   0.372   2.757
   22        1.017   1.361   0.370   2.748
   23        1.021   1.410   0.387   2.818
   24        1.002   1.369   0.367   2.739
   25        1.011   1.413   0.388   2.812
   26        1.002   1.321   0.352   2.676
   27        1.007   1.393   0.377   2.777
   28        1.009   1.402   0.382   2.793
   29        1.004   1.379   0.371   2.754
   30        1.005   1.388   0.375   2.768
   31        1.012   1.398   0.387   2.797
   32        1.007   1.395   0.378   2.779
   33        1.006   1.391   0.376   2.773
   34        1.039   1.421   0.424   2.884
   35        0.997   1.350   0.364   2.711
   36        1.009   1.402   0.380   2.791
   37        1.036   1.352   0.375   2.763
   38        1.026   1.415   0.389   2.829
   39        1.002   1.370   0.368   2.741
   40        1.011   1.412   0.386   2.809
   41        1.009   1.379   0.370   2.758
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.384   2.803
   44        1.006   1.392   0.377   2.775
   45        1.005   1.387   0.374   2.767
   46        1.004   1.382   0.372   2.758
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.766
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.391   0.376   2.773
   52        1.009   1.396   0.386   2.791
   53        1.008   1.400   0.380   2.788
   54        1.006   1.393   0.377   2.776
   55        1.008   1.395   0.380   2.782
   56        1.001   1.319   0.352   2.671
   57        1.007   1.392   0.377   2.776
   58        1.006   1.391   0.377   2.773
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.766
   61        1.005   1.389   0.375   2.769
   62        1.006   1.389   0.375   2.770
   63        1.005   1.387   0.374   2.766
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.772
   66        1.005   1.386   0.374   2.765
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.005   1.387   0.374   2.766
   70        1.010   1.405   0.382   2.796
   71        1.005   1.384   0.373   2.761
   72        1.005   1.387   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.371   2.753
   75        1.005   1.386   0.374   2.765
   76        1.003   1.379   0.371   2.753
   77        1.005   1.390   0.376   2.771
   78        1.006   1.391   0.376   2.773
   79        1.008   1.401   0.382   2.791
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.762
   82        1.005   1.385   0.374   2.764
   83        0.999   1.348   0.359   2.706
   84        1.009   1.403   0.381   2.793
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.381   2.788
   87        1.004   1.379   0.371   2.755
   88        1.005   1.387   0.374   2.766
   89        1.006   1.394   0.378   2.778
   90        1.005   1.388   0.375   2.768
   91        1.006   1.392   0.376   2.774
   92        1.008   1.401   0.381   2.790
   93        1.006   1.392   0.377   2.775
   94        1.013   1.408   0.391   2.812
   95        1.011   1.406   0.393   2.810
   96        1.004   1.378   0.370   2.752
   97        1.001   1.315   0.352   2.667
   98        1.002   1.264   0.386   2.652
   99        1.003   1.380   0.374   2.757
  100        1.006   1.389   0.376   2.771
  101        1.018   1.393   0.383   2.794
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.778
  104        1.009   1.403   0.382   2.795
  105        1.005   1.381   0.372   2.758
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.771
  108        1.006   1.391   0.376   2.773
  109        1.011   1.394   0.384   2.789
  110        1.004   1.382   0.381   2.767
  111        1.005   1.385   0.373   2.763
  112        1.006   1.379   0.379   2.764
  113        1.008   1.363   0.374   2.745
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.373   2.759
  116        1.017   1.393   0.386   2.796
  117        1.007   1.401   0.381   2.789
  118        1.006   1.392   0.377   2.776
  119        1.008   1.394   0.377   2.778
  120        1.006   1.388   0.374   2.769
  121        1.005   1.384   0.373   2.763
  122        1.006   1.388   0.375   2.769
  123        1.005   1.386   0.374   2.765
  124        1.004   1.381   0.372   2.756
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.770
  127        1.005   1.388   0.375   2.768
  128        1.004   1.378   0.372   2.754
  129        1.007   1.394   0.378   2.778
  130        1.005   1.387   0.374   2.766
  131        1.008   1.401   0.382   2.792
  132        1.005   1.382   0.372   2.758
  133        1.006   1.393   0.377   2.776
  134        1.009   1.404   0.382   2.795
  135        1.005   1.381   0.372   2.758
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.793
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.384   0.373   2.762
  141        1.006   1.389   0.375   2.769
  142        1.005   1.387   0.375   2.767
  143        1.004   1.380   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.388   0.375   2.768
  146        1.008   1.399   0.379   2.786
  147        1.005   1.385   0.374   2.764
  148        1.005   1.386   0.374   2.765
  149        1.007   1.397   0.379   2.782
  150        1.005   1.387   0.374   2.767
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.683
  173        1.255   2.403   0.000   3.658
  174        1.241   2.465   0.000   3.706
  175        1.239   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.695
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.687
  193        1.239   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.692
  205        1.239   2.452   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.239   2.450   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        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.451   0.000   3.690
  223        1.239   2.452   0.000   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.689
  226        1.242   2.447   0.000   3.690
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.464   0.000   3.705
  230        1.239   2.450   0.000   3.689
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.258   2.423   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.659
  248        1.247   2.451   0.000   3.699
  249        1.240   2.454   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.252   2.401   0.000   3.654
  252        1.239   2.453   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.453   0.000   3.692
  259        1.246   2.436   0.000   3.682
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.254   2.419   0.000   3.674
  263        1.245   2.452   0.000   3.697
  264        1.239   2.455   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.402   0.000   3.654
  267        1.239   2.452   0.000   3.692
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.449   0.000   3.689
  283        1.239   2.456   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.691
  291        1.239   2.452   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.453   0.000   3.692
  294        1.239   2.452   0.000   3.691
  295        1.239   2.455   0.000   3.694
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.454   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.182 575.602  56.513 969.297



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260       -0.000   0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1385: real time      0.1392
    FORLOC:  cpu time      0.0677: real time      0.0679
    FORNL :  cpu time      1.8026: real time      1.8141
    FORCOR:  cpu time      1.1791: real time      1.1876
    FORHAR:  cpu time      0.0703: real time      0.0706
    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  =     -1811.86282379 eV

  energy  without entropy=    -1811.86282378  energy(sigma->0) =    -1811.86282378
 
 d Force = 0.1044455E-04[ 0.905E-05, 0.118E-04]  d Energy = 0.2159012E-04-0.111E-04
 d Force = 0.5536205E-02[ 0.552E-02, 0.555E-02]  d Ewald  = 0.5535701E-02 0.504E-06


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


    POTLOK:  cpu time      1.1331: real time      1.1466


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.056368    0.018140
  FORCE total and by dimension    0.314189    0.053064
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6176: real time     10.9154
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135872.41 KBytes
  max/ min on nodes  :       6984.61       4309.16

    ORTHCH:  cpu time      0.7243: real time      0.7286
     LOOP+:  cpu time     28.2011: real time     28.6197


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1475
    SETDIJ:  cpu time      0.9986: real time      1.0012
     EDDAV:  cpu time      5.9271: real time      5.9852
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1401: real time      0.1408
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.2161: real time      7.2787

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.6471049E-03  (-0.1836323E+00)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8358200 magnetization       0.0000081

  free energy =  -0.181186346411E+04  energy without entropy=  -0.181186346410E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1728: real time      0.1741
    SETDIJ:  cpu time      1.0026: real time      1.0054
    EDDIAG:  cpu time      0.8089: real time      1.3666
  RMM-DIIS:  cpu time      3.4749: real time      3.5041
    ORTHCH:  cpu time      0.1584: real time      0.1593
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1669: real time      0.1676
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7886: real time      6.3812

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2242276E-02  (-0.2823733E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8358117 magnetization       0.0000062

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0097
  1.0097

  free energy =  -0.181186570638E+04  energy without entropy=  -0.181186570637E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1654: real time      0.1666
    SETDIJ:  cpu time      0.9972: real time      0.9998
    EDDIAG:  cpu time      0.7406: real time      0.7454
  RMM-DIIS:  cpu time      3.6250: real time      3.6945
    ORTHCH:  cpu time      0.1597: real time      0.1606
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1350: real time      0.1356
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.8269: real time      5.9067

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.2233744E-03  (-0.4033375E-03)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8359518 magnetization       0.0000024

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2227
  1.2227  1.2227

  free energy =  -0.181186592976E+04  energy without entropy=  -0.181186592975E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1479
    SETDIJ:  cpu time      0.9908: real time      0.9933
    EDDIAG:  cpu time      0.7302: real time      0.7349
  RMM-DIIS:  cpu time      2.5746: real time      2.5946
    ORTHCH:  cpu time      0.1575: real time      0.1584
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6010: real time      4.6300

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) : 0.9375588E-04  (-0.5278243E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8359518 magnetization       0.0000024

  free energy =  -0.181186583600E+04  energy without entropy=  -0.181186583599E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.376   2.774
    2        1.004   1.380   0.371   2.756
    3        1.006   1.391   0.376   2.773
    4        1.007   1.400   0.381   2.789
    5        1.006   1.391   0.376   2.773
    6        1.007   1.396   0.379   2.781
    7        1.007   1.397   0.379   2.784
    8        1.007   1.394   0.377   2.778
    9        1.006   1.392   0.376   2.774
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.758
   12        1.005   1.386   0.374   2.765
   13        1.009   1.402   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.767
   16        1.012   1.406   0.389   2.807
   17        1.005   1.385   0.374   2.764
   18        1.007   1.395   0.378   2.780
   19        1.043   1.404   0.397   2.844
   20        1.001   1.375   0.377   2.752
   21        1.005   1.380   0.372   2.757
   22        1.017   1.360   0.369   2.746
   23        1.021   1.411   0.388   2.820
   24        1.002   1.368   0.367   2.737
   25        1.011   1.413   0.388   2.812
   26        1.002   1.321   0.352   2.675
   27        1.006   1.392   0.377   2.776
   28        1.009   1.404   0.382   2.796
   29        1.005   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.768
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.378   2.778
   33        1.006   1.391   0.376   2.773
   34        1.038   1.421   0.423   2.882
   35        0.997   1.350   0.364   2.711
   36        1.008   1.402   0.380   2.790
   37        1.036   1.352   0.375   2.762
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.741
   40        1.011   1.411   0.386   2.808
   41        1.009   1.378   0.369   2.755
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.384   2.803
   44        1.006   1.392   0.377   2.775
   45        1.005   1.387   0.374   2.767
   46        1.004   1.382   0.373   2.759
   47        1.005   1.387   0.375   2.767
   48        1.005   1.387   0.374   2.766
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.375   2.771
   52        1.009   1.397   0.386   2.792
   53        1.007   1.400   0.380   2.788
   54        1.006   1.393   0.377   2.776
   55        1.008   1.396   0.380   2.783
   56        1.001   1.319   0.352   2.672
   57        1.007   1.393   0.377   2.776
   58        1.006   1.391   0.376   2.773
   59        1.006   1.389   0.375   2.771
   60        1.005   1.387   0.374   2.766
   61        1.005   1.388   0.375   2.768
   62        1.006   1.390   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.771
   66        1.005   1.386   0.374   2.764
   67        1.007   1.396   0.379   2.782
   68        1.006   1.392   0.377   2.775
   69        1.005   1.388   0.375   2.768
   70        1.010   1.405   0.382   2.796
   71        1.005   1.384   0.373   2.761
   72        1.005   1.387   0.374   2.767
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.753
   75        1.005   1.385   0.373   2.764
   76        1.004   1.380   0.371   2.755
   77        1.006   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.400   0.381   2.789
   80        1.006   1.404   0.385   2.795
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.764
   83        0.999   1.348   0.359   2.706
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.777
   86        1.007   1.399   0.380   2.786
   87        1.004   1.379   0.371   2.754
   88        1.005   1.386   0.374   2.765
   89        1.006   1.394   0.378   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.391   0.376   2.773
   92        1.008   1.402   0.381   2.792
   93        1.006   1.391   0.377   2.774
   94        1.013   1.409   0.391   2.813
   95        1.011   1.406   0.393   2.810
   96        1.004   1.378   0.370   2.752
   97        1.001   1.315   0.352   2.668
   98        1.003   1.265   0.386   2.654
   99        1.003   1.378   0.373   2.754
  100        1.006   1.388   0.376   2.771
  101        1.018   1.394   0.383   2.795
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.779
  104        1.009   1.403   0.382   2.794
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.372   2.756
  107        1.006   1.391   0.377   2.774
  108        1.006   1.391   0.376   2.772
  109        1.011   1.395   0.385   2.791
  110        1.004   1.382   0.381   2.767
  111        1.005   1.385   0.374   2.764
  112        1.006   1.379   0.379   2.763
  113        1.008   1.361   0.373   2.742
  114        1.008   1.397   0.379   2.784
  115        1.004   1.380   0.373   2.758
  116        1.017   1.393   0.385   2.796
  117        1.007   1.402   0.381   2.790
  118        1.006   1.392   0.377   2.775
  119        1.008   1.393   0.377   2.778
  120        1.006   1.388   0.375   2.769
  121        1.005   1.386   0.374   2.766
  122        1.006   1.389   0.375   2.770
  123        1.005   1.387   0.374   2.766
  124        1.004   1.380   0.371   2.756
  125        1.005   1.388   0.375   2.769
  126        1.006   1.389   0.375   2.769
  127        1.005   1.388   0.375   2.769
  128        1.004   1.379   0.372   2.754
  129        1.007   1.394   0.378   2.778
  130        1.005   1.386   0.374   2.764
  131        1.008   1.401   0.382   2.791
  132        1.005   1.381   0.372   2.757
  133        1.006   1.392   0.377   2.775
  134        1.009   1.404   0.382   2.794
  135        1.005   1.382   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.404   0.381   2.793
  138        1.005   1.386   0.374   2.765
  139        1.006   1.389   0.375   2.770
  140        1.005   1.384   0.374   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.388   0.375   2.768
  143        1.004   1.380   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.390   0.375   2.771
  146        1.008   1.399   0.380   2.786
  147        1.005   1.385   0.373   2.763
  148        1.005   1.386   0.374   2.764
  149        1.007   1.397   0.379   2.782
  150        1.005   1.388   0.375   2.768
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.685
  159        1.240   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.685
  192        1.240   2.447   0.000   3.687
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.692
  205        1.239   2.452   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   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        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.450   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.690
  223        1.239   2.452   0.000   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.448   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.258   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.454   0.000   3.693
  250        1.241   2.457   0.000   3.697
  251        1.252   2.401   0.000   3.654
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.246   2.436   0.000   3.682
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.255   2.419   0.000   3.674
  263        1.245   2.452   0.000   3.697
  264        1.239   2.456   0.000   3.695
  265        1.243   2.454   0.000   3.698
  266        1.252   2.402   0.000   3.655
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.449   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.453   0.000   3.693
  294        1.239   2.451   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.183 575.602  56.513 969.298



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000  -0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1342: real time      0.1350
    FORLOC:  cpu time      0.0678: real time      0.0679
    FORNL :  cpu time      1.7933: real time      1.8046
    FORCOR:  cpu time      1.1825: real time      1.1935
    FORHAR:  cpu time      0.0699: real time      0.0701
    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  =     -1811.86583600 eV

  energy  without entropy=    -1811.86583599  energy(sigma->0) =    -1811.86583600
 
 d Force = 0.3085083E-02[ 0.516E-03, 0.565E-02]  d Energy = 0.3012213E-02 0.729E-04
 d Force = 0.2868561E-01[ 0.222E-01, 0.351E-01]  d Ewald  = 0.2868209E-01 0.352E-05


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


    POTLOK:  cpu time      1.1540: real time      1.1582


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.052446    0.013849
  FORCE total and by dimension    0.239872    0.044844
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.003012  1 .order   -0.003085   -0.005654   -0.000516
  (g-gl).g = 0.502E-02      g.g   = 0.476E-02  gl.gl    = 0.761E-02
 g(Force)  = 0.476E-02   g(Stress)= 0.000E+00 ortho     =-0.213E-03
 gamma     =   0.65992
 trial     =   1.22350
 opt step  =   1.34628  (harmonic =   1.34628) maximal distance =0.00343139
 next E    = -1811.865935   (d E  =  -0.00311)


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


    WAVPRE:  cpu time      0.0621: real time      0.0673
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135870.78 KBytes
  max/ min on nodes  :       6985.04       4308.91

    ORTHCH:  cpu time      0.7114: real time      0.7156
     LOOP+:  cpu time     28.6524: real time     29.4565


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1484
    SETDIJ:  cpu time      0.9958: real time      0.9984
     EDDAV:  cpu time      6.9753: real time      7.0305
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1494: real time      0.1500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.2713: real time      8.3309

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.1065101E-03  (-0.1737943E-02)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8364747 magnetization       0.0000013

  free energy =  -0.181186582325E+04  energy without entropy=  -0.181186582324E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1476: real time      0.1674
    SETDIJ:  cpu time      0.9897: real time      0.9925
    EDDIAG:  cpu time      0.7339: real time      0.7389
  RMM-DIIS:  cpu time      2.3450: real time      2.3608
    ORTHCH:  cpu time      0.1626: real time      0.1634
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.3796: real time      4.4239

 eigenvalue-minimisations  :  2162
 total energy-change (2. order) :-0.2368516E-04  (-0.2914128E-04)
 number of electron    1199.9999923 magnetization      -0.0000000
 augmentation part      -31.8364747 magnetization       0.0000013

  free energy =  -0.181186584693E+04  energy without entropy=  -0.181186584692E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.376   2.774
    2        1.004   1.380   0.371   2.756
    3        1.006   1.391   0.376   2.773
    4        1.007   1.400   0.381   2.789
    5        1.006   1.391   0.376   2.773
    6        1.007   1.396   0.378   2.781
    7        1.007   1.397   0.379   2.784
    8        1.007   1.394   0.377   2.778
    9        1.006   1.392   0.377   2.774
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.758
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.767
   16        1.012   1.406   0.389   2.808
   17        1.005   1.385   0.374   2.764
   18        1.007   1.395   0.378   2.780
   19        1.043   1.404   0.396   2.844
   20        1.001   1.375   0.377   2.752
   21        1.005   1.380   0.372   2.757
   22        1.017   1.360   0.369   2.746
   23        1.021   1.412   0.388   2.821
   24        1.002   1.368   0.367   2.737
   25        1.011   1.413   0.388   2.812
   26        1.002   1.321   0.352   2.675
   27        1.006   1.392   0.377   2.776
   28        1.009   1.404   0.383   2.796
   29        1.005   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.768
   31        1.012   1.399   0.387   2.799
   32        1.007   1.394   0.378   2.778
   33        1.006   1.391   0.376   2.773
   34        1.038   1.421   0.423   2.882
   35        0.997   1.350   0.364   2.711
   36        1.008   1.402   0.380   2.790
   37        1.036   1.352   0.375   2.762
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.741
   40        1.011   1.411   0.386   2.808
   41        1.009   1.377   0.369   2.755
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.384   2.803
   44        1.006   1.392   0.377   2.775
   45        1.005   1.387   0.374   2.767
   46        1.004   1.382   0.373   2.759
   47        1.005   1.387   0.375   2.767
   48        1.005   1.387   0.374   2.766
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.375   2.771
   52        1.009   1.397   0.386   2.792
   53        1.007   1.400   0.380   2.788
   54        1.006   1.393   0.377   2.776
   55        1.008   1.396   0.380   2.784
   56        1.001   1.319   0.352   2.672
   57        1.007   1.393   0.377   2.776
   58        1.006   1.391   0.376   2.773
   59        1.006   1.389   0.375   2.771
   60        1.005   1.387   0.374   2.766
   61        1.005   1.388   0.375   2.768
   62        1.006   1.390   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.771
   66        1.005   1.386   0.374   2.764
   67        1.007   1.396   0.379   2.782
   68        1.006   1.392   0.377   2.775
   69        1.005   1.388   0.375   2.768
   70        1.010   1.405   0.382   2.796
   71        1.005   1.384   0.373   2.761
   72        1.005   1.387   0.374   2.767
   73        1.007   1.398   0.379   2.785
   74        1.004   1.378   0.370   2.753
   75        1.005   1.385   0.373   2.764
   76        1.004   1.380   0.371   2.755
   77        1.006   1.391   0.377   2.773
   78        1.006   1.391   0.376   2.773
   79        1.007   1.400   0.381   2.789
   80        1.006   1.405   0.385   2.796
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.764
   83        0.999   1.348   0.359   2.706
   84        1.009   1.402   0.381   2.792
   85        1.006   1.394   0.378   2.777
   86        1.007   1.398   0.380   2.786
   87        1.004   1.379   0.371   2.754
   88        1.005   1.386   0.374   2.765
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.391   0.376   2.773
   92        1.008   1.402   0.381   2.792
   93        1.006   1.391   0.377   2.774
   94        1.013   1.409   0.391   2.813
   95        1.011   1.406   0.393   2.810
   96        1.004   1.378   0.370   2.752
   97        1.001   1.315   0.352   2.668
   98        1.004   1.265   0.386   2.654
   99        1.003   1.378   0.373   2.754
  100        1.006   1.388   0.376   2.771
  101        1.018   1.394   0.383   2.795
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.779
  104        1.009   1.403   0.382   2.794
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.372   2.756
  107        1.006   1.391   0.377   2.774
  108        1.006   1.391   0.376   2.772
  109        1.011   1.395   0.385   2.791
  110        1.004   1.382   0.381   2.767
  111        1.005   1.385   0.374   2.764
  112        1.006   1.379   0.379   2.763
  113        1.008   1.361   0.373   2.741
  114        1.008   1.397   0.379   2.784
  115        1.004   1.380   0.373   2.757
  116        1.017   1.393   0.385   2.796
  117        1.007   1.402   0.381   2.790
  118        1.006   1.392   0.377   2.775
  119        1.008   1.393   0.377   2.778
  120        1.006   1.388   0.375   2.769
  121        1.005   1.386   0.374   2.766
  122        1.006   1.389   0.375   2.770
  123        1.005   1.387   0.374   2.766
  124        1.004   1.380   0.371   2.756
  125        1.005   1.388   0.375   2.769
  126        1.006   1.389   0.375   2.769
  127        1.005   1.389   0.375   2.769
  128        1.004   1.379   0.372   2.754
  129        1.007   1.394   0.378   2.778
  130        1.005   1.385   0.374   2.764
  131        1.008   1.401   0.382   2.791
  132        1.005   1.381   0.372   2.757
  133        1.006   1.392   0.377   2.775
  134        1.009   1.403   0.382   2.794
  135        1.005   1.382   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.404   0.381   2.793
  138        1.005   1.386   0.374   2.765
  139        1.006   1.389   0.375   2.770
  140        1.005   1.384   0.374   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.388   0.375   2.768
  143        1.004   1.380   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.390   0.375   2.771
  146        1.008   1.399   0.380   2.787
  147        1.005   1.385   0.373   2.762
  148        1.005   1.386   0.374   2.764
  149        1.007   1.397   0.379   2.782
  150        1.005   1.388   0.375   2.768
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.450   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.685
  159        1.240   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.452   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.708
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.685
  192        1.240   2.447   0.000   3.687
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.447   0.000   3.687
  204        1.240   2.453   0.000   3.692
  205        1.239   2.452   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   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   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.450   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.690
  223        1.239   2.452   0.000   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.456   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.448   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.258   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.454   0.000   3.693
  250        1.241   2.457   0.000   3.697
  251        1.252   2.401   0.000   3.654
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.684
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.246   2.436   0.000   3.682
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.255   2.419   0.000   3.674
  263        1.245   2.452   0.000   3.697
  264        1.239   2.456   0.000   3.695
  265        1.243   2.454   0.000   3.698
  266        1.252   2.402   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.452   0.000   3.691
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.449   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.453   0.000   3.693
  294        1.239   2.451   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.184 575.602  56.513 969.298



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12        0.000   0.000   0.000   0.000
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   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.000   0.000
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   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
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   43        0.000   0.000  -0.000   0.000
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   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
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   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
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   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
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   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000   0.000  -0.000  -0.000
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   72       -0.000  -0.000  -0.000  -0.000
   73        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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  118       -0.000  -0.000  -0.000  -0.000
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  128       -0.000  -0.000  -0.000  -0.000
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  130        0.000   0.000  -0.000   0.000
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  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
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  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
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  214        0.000   0.000   0.000   0.000
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  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1366: real time      0.1372
    FORLOC:  cpu time      0.0676: real time      0.0678
    FORNL :  cpu time      1.8373: real time      1.8483
    FORCOR:  cpu time      1.1604: real time      1.1636
    FORHAR:  cpu time      0.0708: real time      0.0711
    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  =     -1811.86584693 eV

  energy  without entropy=    -1811.86584692  energy(sigma->0) =    -1811.86584693
 
 d Force = 0.9215449E-05[-0.333E-04, 0.518E-04]  d Energy = 0.1093098E-04-0.172E-05
 d Force = 0.2166062E-02[ 0.210E-02, 0.223E-02]  d Ewald  = 0.2165213E-02 0.850E-06


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


    POTLOK:  cpu time      1.1459: real time      1.1506


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.067472    0.015317
  FORCE total and by dimension    0.265306    0.055094
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0610: real time      0.0696
    FEWALD:  cpu time      0.0091: real time      0.0091

 real space projection operators:
  total allocation   :     135870.46 KBytes
  max/ min on nodes  :       6985.12       4309.29

    ORTHCH:  cpu time      0.7121: real time      0.7165
     LOOP+:  cpu time     17.9047: real time     18.0465


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1472: real time      0.1486
    SETDIJ:  cpu time      0.9909: real time      1.0027
     EDDAV:  cpu time      5.9104: real time      5.9501
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1429: real time      0.1436
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.1951: real time      7.2486

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.3674847E-03  (-0.1272775E+00)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8366794 magnetization       0.0000009

  free energy =  -0.181186619073E+04  energy without entropy=  -0.181186619072E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1470: real time      0.1478
    SETDIJ:  cpu time      0.9883: real time      0.9909
    EDDIAG:  cpu time      0.8161: real time      0.8216
  RMM-DIIS:  cpu time      3.4730: real time      3.4992
    ORTHCH:  cpu time      0.1586: real time      0.1596
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1352: real time      0.1357
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7228: real time      5.7595

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1536206E-02  (-0.2002510E-02)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8366871 magnetization      -0.0000000

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0153
  1.0153

  free energy =  -0.181186772694E+04  energy without entropy=  -0.181186772693E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1791: real time      0.1810
    SETDIJ:  cpu time      0.9896: real time      0.9921
    EDDIAG:  cpu time      0.7327: real time      0.7374
  RMM-DIIS:  cpu time      3.4833: real time      3.5082
    ORTHCH:  cpu time      0.1613: real time      0.1621
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1369: real time      0.1375
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6866: real time      5.7223

 eigenvalue-minimisations  :  3395
 total energy-change (2. order) :-0.1374821E-03  (-0.2820751E-03)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8366104 magnetization       0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2544
  1.2544  1.2544

  free energy =  -0.181186786442E+04  energy without entropy=  -0.181186786441E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1456: real time      0.1468
    SETDIJ:  cpu time      0.9954: real time      0.9982
    EDDIAG:  cpu time      0.8020: real time      0.8071
  RMM-DIIS:  cpu time      2.5074: real time      2.5255
    ORTHCH:  cpu time      0.1638: real time      0.1647
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.6160: real time      4.6441

 eigenvalue-minimisations  :  2327
 total energy-change (2. order) : 0.6593046E-04  (-0.4141142E-04)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8366104 magnetization       0.0000001

  free energy =  -0.181186779849E+04  energy without entropy=  -0.181186779848E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.784
    8        1.007   1.394   0.377   2.778
    9        1.006   1.392   0.377   2.775
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.759
   12        1.005   1.386   0.374   2.766
   13        1.009   1.401   0.380   2.791
   14        1.005   1.387   0.374   2.767
   15        1.005   1.387   0.374   2.767
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.766
   18        1.007   1.395   0.378   2.781
   19        1.044   1.406   0.397   2.847
   20        1.001   1.375   0.377   2.753
   21        1.005   1.381   0.372   2.758
   22        1.017   1.360   0.369   2.746
   23        1.021   1.412   0.388   2.821
   24        1.002   1.368   0.367   2.736
   25        1.011   1.413   0.388   2.812
   26        1.002   1.322   0.352   2.676
   27        1.007   1.393   0.377   2.776
   28        1.009   1.404   0.382   2.795
   29        1.005   1.381   0.372   2.757
   30        1.005   1.387   0.374   2.767
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.378   2.778
   33        1.006   1.392   0.376   2.774
   34        1.039   1.423   0.425   2.888
   35        0.997   1.350   0.364   2.711
   36        1.009   1.402   0.380   2.790
   37        1.036   1.351   0.374   2.761
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.740
   40        1.011   1.412   0.386   2.809
   41        1.009   1.378   0.369   2.756
   42        1.007   1.397   0.379   2.783
   43        1.011   1.408   0.383   2.802
   44        1.006   1.391   0.376   2.774
   45        1.005   1.387   0.374   2.767
   46        1.005   1.383   0.373   2.760
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.764
   49        1.013   1.403   0.389   2.805
   50        1.006   1.392   0.377   2.774
   51        1.006   1.389   0.375   2.771
   52        1.009   1.398   0.387   2.794
   53        1.007   1.399   0.380   2.787
   54        1.007   1.394   0.377   2.777
   55        1.008   1.396   0.380   2.784
   56        1.001   1.320   0.352   2.674
   57        1.007   1.393   0.377   2.776
   58        1.006   1.391   0.376   2.773
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.766
   61        1.005   1.388   0.375   2.769
   62        1.006   1.391   0.376   2.772
   63        1.005   1.386   0.374   2.766
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.771
   66        1.005   1.385   0.373   2.764
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.006   1.389   0.375   2.769
   70        1.010   1.406   0.382   2.797
   71        1.005   1.383   0.373   2.761
   72        1.005   1.386   0.374   2.766
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.752
   75        1.005   1.387   0.374   2.766
   76        1.004   1.379   0.371   2.754
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.400   0.381   2.788
   80        1.006   1.404   0.384   2.795
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.764
   83        0.999   1.348   0.358   2.705
   84        1.008   1.401   0.380   2.790
   85        1.006   1.393   0.377   2.777
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.767
   91        1.006   1.390   0.376   2.771
   92        1.008   1.401   0.381   2.791
   93        1.006   1.391   0.376   2.774
   94        1.013   1.409   0.391   2.813
   95        1.011   1.405   0.392   2.808
   96        1.004   1.378   0.371   2.753
   97        1.001   1.315   0.352   2.668
   98        1.004   1.265   0.385   2.654
   99        1.003   1.379   0.373   2.755
  100        1.006   1.388   0.376   2.771
  101        1.018   1.394   0.383   2.794
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.778
  104        1.009   1.403   0.382   2.795
  105        1.005   1.383   0.372   2.760
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.772
  108        1.006   1.390   0.375   2.771
  109        1.011   1.396   0.385   2.792
  110        1.004   1.383   0.381   2.769
  111        1.005   1.384   0.373   2.762
  112        1.005   1.378   0.379   2.762
  113        1.007   1.360   0.373   2.740
  114        1.008   1.397   0.379   2.784
  115        1.004   1.381   0.373   2.758
  116        1.018   1.394   0.386   2.798
  117        1.008   1.403   0.382   2.792
  118        1.006   1.391   0.376   2.773
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.374   2.768
  121        1.005   1.387   0.375   2.767
  122        1.006   1.389   0.375   2.770
  123        1.005   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.768
  126        1.005   1.388   0.374   2.767
  127        1.005   1.388   0.375   2.769
  128        1.004   1.378   0.372   2.754
  129        1.007   1.394   0.378   2.779
  130        1.005   1.385   0.374   2.763
  131        1.008   1.401   0.381   2.790
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.776
  134        1.009   1.403   0.382   2.794
  135        1.005   1.381   0.372   2.758
  136        1.005   1.389   0.375   2.770
  137        1.008   1.404   0.381   2.794
  138        1.005   1.386   0.374   2.765
  139        1.005   1.388   0.375   2.768
  140        1.005   1.384   0.373   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.767
  143        1.004   1.380   0.372   2.756
  144        1.006   1.390   0.375   2.771
  145        1.006   1.390   0.376   2.772
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.006   1.396   0.379   2.782
  150        1.005   1.387   0.374   2.767
  151        1.239   2.454   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.450   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.403   0.000   3.657
  174        1.241   2.464   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.439   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.452   0.000   3.692
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   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   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.690
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.457   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.259   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.453   0.000   3.693
  250        1.241   2.457   0.000   3.697
  251        1.252   2.402   0.000   3.654
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.436   0.000   3.682
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.255   2.419   0.000   3.673
  263        1.245   2.452   0.000   3.697
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.691
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.185 575.607  56.514 969.306



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1351: real time      0.1358
    FORLOC:  cpu time      0.0632: real time      0.0682
    FORNL :  cpu time      1.7934: real time      1.8047
    FORCOR:  cpu time      1.1662: real time      1.1696
    FORHAR:  cpu time      0.0707: real time      0.0710
    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  =     -1811.86779849 eV

  energy  without entropy=    -1811.86779848  energy(sigma->0) =    -1811.86779849
 
 d Force = 0.1914098E-02[-0.175E-03, 0.400E-02]  d Energy = 0.1951558E-02-0.375E-04
 d Force = 0.6253940E-01[ 0.573E-01, 0.678E-01]  d Ewald  = 0.6254165E-01-0.225E-05


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


    POTLOK:  cpu time      1.1467: real time      1.1505


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.051718    0.012280
  FORCE total and by dimension    0.212694    0.048648
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.001952  1 .order   -0.001914   -0.004003    0.000175
  (g-gl).g = 0.330E-02      g.g   = 0.340E-02  gl.gl    = 0.476E-02
 g(Force)  = 0.340E-02   g(Stress)= 0.000E+00 ortho     =-0.271E-03
 gamma     =   0.69390
 trial     =   1.24806
 opt step  =   1.19585  (harmonic =   1.19585) maximal distance =0.00271714
 next E    = -1811.867765   (d E  =  -0.00192)


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


    WAVPRE:  cpu time      0.0610: real time      0.0665
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135869.95 KBytes
  max/ min on nodes  :       6985.05       4309.12

    ORTHCH:  cpu time      0.7115: real time      0.7159
     LOOP+:  cpu time     28.4127: real time     28.6053


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1479
    SETDIJ:  cpu time      0.9933: real time      0.9962
     EDDAV:  cpu time      6.8052: real time      6.8619
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1386: real time      0.1393
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      8.0878: real time      8.1495

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.5767182E-04  (-0.2697237E-03)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8366876 magnetization      -0.0000002

  free energy =  -0.181186780675E+04  energy without entropy=  -0.181186780674E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1489
    SETDIJ:  cpu time      0.9924: real time      0.9950
    EDDIAG:  cpu time      0.7363: real time      0.7418
  RMM-DIIS:  cpu time      2.1457: real time      2.1612
    ORTHCH:  cpu time      0.1590: real time      0.1599
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1821: real time      4.2078

 eigenvalue-minimisations  :  1923
 total energy-change (2. order) :-0.3941386E-05  (-0.5942066E-05)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8366876 magnetization      -0.0000002

  free energy =  -0.181186781069E+04  energy without entropy=  -0.181186781068E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.784
    8        1.007   1.394   0.377   2.778
    9        1.006   1.392   0.377   2.775
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.758
   12        1.005   1.386   0.374   2.766
   13        1.009   1.402   0.380   2.791
   14        1.005   1.387   0.374   2.767
   15        1.005   1.387   0.374   2.767
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.766
   18        1.007   1.395   0.378   2.781
   19        1.044   1.406   0.397   2.847
   20        1.001   1.375   0.377   2.753
   21        1.005   1.381   0.372   2.758
   22        1.017   1.360   0.369   2.746
   23        1.021   1.412   0.388   2.821
   24        1.002   1.368   0.367   2.736
   25        1.011   1.413   0.388   2.812
   26        1.002   1.322   0.352   2.676
   27        1.007   1.393   0.377   2.776
   28        1.009   1.404   0.382   2.795
   29        1.005   1.381   0.372   2.757
   30        1.005   1.387   0.374   2.767
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.378   2.778
   33        1.006   1.392   0.376   2.774
   34        1.039   1.423   0.425   2.887
   35        0.997   1.350   0.364   2.711
   36        1.009   1.402   0.380   2.790
   37        1.036   1.351   0.374   2.761
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.740
   40        1.011   1.412   0.386   2.809
   41        1.009   1.378   0.369   2.756
   42        1.007   1.397   0.379   2.783
   43        1.011   1.408   0.383   2.802
   44        1.006   1.392   0.376   2.774
   45        1.005   1.387   0.374   2.767
   46        1.005   1.383   0.373   2.760
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.765
   49        1.013   1.403   0.389   2.805
   50        1.006   1.392   0.377   2.774
   51        1.006   1.389   0.375   2.771
   52        1.009   1.398   0.386   2.794
   53        1.007   1.399   0.380   2.787
   54        1.007   1.393   0.377   2.777
   55        1.008   1.396   0.380   2.784
   56        1.001   1.320   0.352   2.674
   57        1.007   1.393   0.377   2.776
   58        1.006   1.391   0.376   2.773
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.766
   61        1.005   1.388   0.375   2.769
   62        1.006   1.391   0.376   2.772
   63        1.005   1.386   0.374   2.766
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.771
   66        1.005   1.385   0.373   2.764
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.006   1.389   0.375   2.769
   70        1.010   1.405   0.382   2.797
   71        1.005   1.383   0.373   2.761
   72        1.005   1.387   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.387   0.374   2.766
   76        1.004   1.380   0.371   2.754
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.400   0.381   2.788
   80        1.006   1.404   0.384   2.795
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.764
   83        0.999   1.348   0.358   2.705
   84        1.008   1.401   0.380   2.790
   85        1.006   1.394   0.377   2.777
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.374   2.767
   89        1.006   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.376   2.771
   92        1.008   1.401   0.381   2.791
   93        1.006   1.391   0.376   2.774
   94        1.013   1.409   0.391   2.813
   95        1.011   1.405   0.392   2.808
   96        1.004   1.378   0.371   2.753
   97        1.001   1.315   0.352   2.668
   98        1.004   1.265   0.385   2.654
   99        1.003   1.379   0.373   2.755
  100        1.006   1.388   0.376   2.771
  101        1.018   1.394   0.383   2.794
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.778
  104        1.009   1.403   0.382   2.795
  105        1.005   1.383   0.372   2.760
  106        1.004   1.380   0.371   2.755
  107        1.006   1.390   0.376   2.772
  108        1.006   1.390   0.375   2.771
  109        1.011   1.396   0.385   2.792
  110        1.004   1.383   0.381   2.768
  111        1.005   1.384   0.373   2.762
  112        1.005   1.378   0.379   2.762
  113        1.007   1.360   0.373   2.740
  114        1.008   1.397   0.379   2.784
  115        1.004   1.381   0.373   2.758
  116        1.018   1.394   0.386   2.798
  117        1.008   1.403   0.382   2.792
  118        1.006   1.391   0.376   2.774
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.374   2.768
  121        1.005   1.387   0.375   2.767
  122        1.006   1.389   0.375   2.770
  123        1.005   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.768
  126        1.005   1.388   0.374   2.767
  127        1.005   1.388   0.375   2.769
  128        1.004   1.378   0.372   2.754
  129        1.007   1.394   0.378   2.779
  130        1.005   1.385   0.374   2.764
  131        1.008   1.401   0.381   2.790
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.776
  134        1.009   1.403   0.382   2.794
  135        1.005   1.381   0.372   2.758
  136        1.005   1.389   0.375   2.770
  137        1.008   1.404   0.381   2.794
  138        1.005   1.386   0.374   2.765
  139        1.005   1.388   0.375   2.768
  140        1.005   1.384   0.373   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.767
  143        1.004   1.380   0.372   2.756
  144        1.006   1.390   0.375   2.771
  145        1.006   1.390   0.376   2.772
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.007   1.396   0.379   2.782
  150        1.005   1.387   0.374   2.767
  151        1.239   2.454   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.450   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.403   0.000   3.657
  174        1.241   2.464   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.439   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.452   0.000   3.692
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   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   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.690
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.457   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.259   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.453   0.000   3.693
  250        1.241   2.457   0.000   3.697
  251        1.252   2.402   0.000   3.654
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.246   2.436   0.000   3.682
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.255   2.419   0.000   3.673
  263        1.245   2.452   0.000   3.697
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.691
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.185 575.607  56.514 969.305



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1394: real time      0.1400
    FORLOC:  cpu time      0.0676: real time      0.0678
    FORNL :  cpu time      1.7995: real time      1.8114
    FORCOR:  cpu time      1.1570: real time      1.1610
    FORHAR:  cpu time      0.0699: real time      0.0703
    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  =     -1811.86781069 eV

  energy  without entropy=    -1811.86781068  energy(sigma->0) =    -1811.86781069
 
 d Force = 0.5005153E-05[ 0.270E-05, 0.731E-05]  d Energy = 0.1220003E-04-0.719E-05
 d Force =-0.2406557E-02[-0.242E-02,-0.240E-02]  d Ewald  =-0.2406337E-02-0.220E-06


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


    POTLOK:  cpu time      1.1486: real time      1.1519


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.048971    0.012133
  FORCE total and by dimension    0.210151    0.046077
  Stress total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     16.6760: real time     16.7936
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.784
    8        1.007   1.394   0.377   2.778
    9        1.006   1.392   0.377   2.775
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.758
   12        1.005   1.386   0.374   2.766
   13        1.009   1.402   0.380   2.791
   14        1.005   1.387   0.374   2.767
   15        1.005   1.387   0.374   2.767
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.766
   18        1.007   1.395   0.378   2.781
   19        1.044   1.406   0.397   2.847
   20        1.001   1.375   0.377   2.753
   21        1.005   1.381   0.372   2.758
   22        1.017   1.360   0.369   2.746
   23        1.021   1.412   0.388   2.821
   24        1.002   1.368   0.367   2.736
   25        1.011   1.413   0.388   2.812
   26        1.002   1.322   0.352   2.676
   27        1.007   1.393   0.377   2.776
   28        1.009   1.404   0.382   2.795
   29        1.005   1.381   0.372   2.757
   30        1.005   1.387   0.374   2.767
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.378   2.778
   33        1.006   1.392   0.376   2.774
   34        1.039   1.423   0.425   2.887
   35        0.997   1.350   0.364   2.711
   36        1.009   1.402   0.380   2.790
   37        1.036   1.351   0.374   2.761
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.740
   40        1.011   1.412   0.386   2.809
   41        1.009   1.378   0.369   2.756
   42        1.007   1.397   0.379   2.783
   43        1.011   1.408   0.383   2.802
   44        1.006   1.392   0.376   2.774
   45        1.005   1.387   0.374   2.767
   46        1.005   1.383   0.373   2.760
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.765
   49        1.013   1.403   0.389   2.805
   50        1.006   1.392   0.377   2.774
   51        1.006   1.389   0.375   2.771
   52        1.009   1.398   0.386   2.794
   53        1.007   1.399   0.380   2.787
   54        1.007   1.393   0.377   2.777
   55        1.008   1.396   0.380   2.784
   56        1.001   1.320   0.352   2.674
   57        1.007   1.393   0.377   2.776
   58        1.006   1.391   0.376   2.773
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.766
   61        1.005   1.388   0.375   2.769
   62        1.006   1.391   0.376   2.772
   63        1.005   1.386   0.374   2.766
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.771
   66        1.005   1.385   0.373   2.764
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.006   1.389   0.375   2.769
   70        1.010   1.405   0.382   2.797
   71        1.005   1.383   0.373   2.761
   72        1.005   1.387   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.387   0.374   2.766
   76        1.004   1.380   0.371   2.754
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.400   0.381   2.788
   80        1.006   1.404   0.384   2.795
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.764
   83        0.999   1.348   0.358   2.705
   84        1.008   1.401   0.380   2.790
   85        1.006   1.394   0.377   2.777
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.374   2.767
   89        1.006   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.376   2.771
   92        1.008   1.401   0.381   2.791
   93        1.006   1.391   0.376   2.774
   94        1.013   1.409   0.391   2.813
   95        1.011   1.405   0.392   2.808
   96        1.004   1.378   0.371   2.753
   97        1.001   1.315   0.352   2.668
   98        1.004   1.265   0.385   2.654
   99        1.003   1.379   0.373   2.755
  100        1.006   1.388   0.376   2.771
  101        1.018   1.394   0.383   2.794
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.778
  104        1.009   1.403   0.382   2.795
  105        1.005   1.383   0.372   2.760
  106        1.004   1.380   0.371   2.755
  107        1.006   1.390   0.376   2.772
  108        1.006   1.390   0.375   2.771
  109        1.011   1.396   0.385   2.792
  110        1.004   1.383   0.381   2.768
  111        1.005   1.384   0.373   2.762
  112        1.005   1.378   0.379   2.762
  113        1.007   1.360   0.373   2.740
  114        1.008   1.397   0.379   2.784
  115        1.004   1.381   0.373   2.758
  116        1.018   1.394   0.386   2.798
  117        1.008   1.403   0.382   2.792
  118        1.006   1.391   0.376   2.774
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.374   2.768
  121        1.005   1.387   0.375   2.767
  122        1.006   1.389   0.375   2.770
  123        1.005   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.768
  126        1.005   1.388   0.374   2.767
  127        1.005   1.388   0.375   2.769
  128        1.004   1.378   0.372   2.754
  129        1.007   1.394   0.378   2.779
  130        1.005   1.385   0.374   2.764
  131        1.008   1.401   0.381   2.790
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.776
  134        1.009   1.403   0.382   2.794
  135        1.005   1.381   0.372   2.758
  136        1.005   1.389   0.375   2.770
  137        1.008   1.404   0.381   2.794
  138        1.005   1.386   0.374   2.765
  139        1.005   1.388   0.375   2.768
  140        1.005   1.384   0.373   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.767
  143        1.004   1.380   0.372   2.756
  144        1.006   1.390   0.375   2.771
  145        1.006   1.390   0.376   2.772
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.007   1.396   0.379   2.782
  150        1.005   1.387   0.374   2.767
  151        1.239   2.454   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.450   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.403   0.000   3.657
  174        1.241   2.464   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.439   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.452   0.000   3.692
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   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   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.690
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.463   0.000   3.705
  230        1.239   2.449   0.000   3.688
  231        1.240   2.448   0.000   3.688
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.457   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.259   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.453   0.000   3.693
  250        1.241   2.457   0.000   3.697
  251        1.252   2.402   0.000   3.654
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.246   2.436   0.000   3.682
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.255   2.419   0.000   3.673
  263        1.245   2.452   0.000   3.697
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.691
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.185 575.607  56.514 969.305



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000   0.000
  134        0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -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    68912. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7592. 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):     1277.043
                            User time (sec):     1269.419
                          System time (sec):        7.624
                         Elapsed time (sec):     1290.673
  
                   Maximum memory used (kb):      481872.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       479238
                          Major page faults:            0
                 Voluntary context switches:        11846
