 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.31  05:44:00
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=  24 cores,    4 groups


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


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

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

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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.61E-04    0.98E-04    0.61E-06
   0     10    10.053    66.151    0.60E-04    0.98E-04    0.61E-06
   1     10    10.053     8.350    0.17E-03    0.71E-03    0.45E-05
   1     10    10.053     5.531    0.18E-03    0.77E-03    0.49E-05
  PAW_PBE Ga 08Apr2002                  :
 energy of atom  1       EATOM=  -58.8688
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
 
 
 POSCAR: Ga150 N150
  positions in direct lattice
  velocities in cartesian coordinates
 
  There are predictor-coordinates on the file.
  we can't use them due to change of POTIM!
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.068  0.130  0.326- 286 1.90 229 1.95 226 2.01 152 2.07  19 3.07  79 3.12  73 3.15 136 3.20
                            61 3.22  16 3.24  76 3.25  13 3.26  80 3.26   4 3.28 137 3.29  77 3.29
   2  0.070  0.135  0.661- 230 1.94 153 1.97 227 1.98 287 1.99   5 3.09  77 3.14  20 3.14 137 3.15
                            80 3.18  17 3.19  81 3.20  78 3.22  62 3.25 138 3.26  14 3.27  74 3.36
   3  0.064  0.133  0.995- 288 1.95 228 1.96 231 1.98 151 2.00  75 3.12  78 3.15   6 3.17 136 3.19
                           138 3.20  79 3.21  21 3.23  81 3.23  63 3.25  15 3.27  76 3.28  18 3.30
   4  0.064  0.332  0.338- 289 1.92 155 1.94 229 1.98 232 2.00  80 3.11  83 3.15 139 3.15   7 3.16
                           140 3.21  61 3.21  19 3.22  82 3.22  64 3.26   1 3.28  22 3.31  79 3.33
   5  0.069  0.326  0.664- 290 1.91 230 1.93 156 1.96 233 1.98  23 2.98  81 3.06   2 3.09 140 3.17
                            62 3.17  65 3.18  80 3.18  83 3.20  20 3.25 141 3.27   8 3.28  84 3.32
   6  0.067  0.331  0.999- 291 1.96 234 1.99 231 1.99 154 2.02 141 3.17   3 3.17  21 3.17  66 3.19
                            84 3.19  79 3.21  24 3.23  81 3.23  82 3.24  63 3.25 139 3.28   9 3.32
   7  0.059  0.526  0.338- 232 1.94 158 1.95 235 1.97 292 2.00  10 3.14   4 3.16  86 3.17 143 3.18
                            22 3.18  64 3.21  83 3.22  67 3.24  82 3.25 142 3.26  85 3.29
   8  0.064  0.527  0.669- 293 1.92 233 1.93 236 2.00 159 2.00  65 3.11  84 3.18 143 3.20  23 3.21
                            68 3.23 144 3.23  87 3.23  26 3.23  11 3.24  83 3.24  86 3.26   5 3.28
   9  0.074  0.541  0.998- 237 1.95 294 1.97 234 2.02 157 2.05  27 2.98 144 3.09  85 3.15  84 3.16
                            12 3.19  87 3.21  24 3.28  82 3.28  66 3.32   6 3.32 142 3.33  69 3.36
  10  0.070  0.726  0.321- 235 1.91 238 1.97 295 2.03 161 2.09  85 2.99  25 3.12 145 3.13  88 3.14
                             7 3.14  70 3.21  86 3.27  13 3.29  28 3.32  67 3.34
  11  0.075  0.734  0.665- 236 1.89 239 1.95 296 2.01 162 2.01  29 3.07  87 3.11  86 3.13  26 3.16
                            89 3.18 146 3.21  14 3.23   8 3.24 147 3.26  68 3.36
  12  0.053  0.728  0.004- 297 1.94 160 1.95 240 1.98 237 2.04 145 3.10  72 3.16  69 3.16  15 3.18
                             9 3.19  90 3.21  88 3.22 147 3.24  85 3.25
  13  0.077  0.933  0.336- 226 1.92 298 1.96 164 1.97 238 1.98  28 3.13  77 3.17  89 3.18  88 3.18
                            70 3.23  73 3.25   1 3.26  16 3.27  10 3.29  76 3.30 148 3.31 149 3.31
  14  0.065  0.929  0.669- 227 1.94 239 1.97 165 1.98 299 2.01 150 3.10 149 3.10  11 3.23  78 3.23
                            89 3.25  29 3.26  77 3.27   2 3.27  17 3.27  74 3.32  90 3.34
  15  0.068  0.932  0.997- 240 1.93 228 1.96 163 1.99 300 1.99  90 3.06  18 3.12  76 3.13  75 3.14
                            12 3.18 148 3.18 150 3.18  30 3.23  88 3.24  78 3.24   3 3.27
  16  0.274  0.142  0.331- 244 1.90 167 1.93 241 2.00 226 2.07  19 3.06  95 3.07  94 3.11  31 3.14
                            92 3.24   1 3.24  13 3.27  91 3.27  28 3.30  77 3.31  76 3.31
  17  0.268  0.133  0.670- 168 1.98 242 1.99 227 2.01 245 2.02  93 3.05  20 3.06  78 3.17  35 3.18
                             2 3.19  32 3.21  92 3.26  77 3.27  14 3.27  96 3.29  95 3.33  29 3.34
  18  0.264  0.123  0.996- 228 1.96 166 1.97 243 2.01 246 2.02  30 3.12  15 3.12  76 3.12  78 3.17
                            96 3.20  93 3.22  91 3.22  36 3.28   3 3.30  33 3.32
  19  0.258  0.322  0.315- 229 1.86 244 1.88 247 2.03 170 2.07  34 2.72  79 2.95  94 2.99  97 3.04
                            16 3.06   1 3.07   4 3.22  80 3.32  95 3.33
  20  0.270  0.325  0.662- 245 1.88 230 1.93 248 1.95 171 2.04  17 3.06  23 3.12  35 3.13   2 3.14
                            95 3.15  38 3.24   5 3.25  80 3.26  81 3.27  96 3.27  99 3.35
  21  0.265  0.333  0.998- 249 1.93 169 1.95 231 1.98 246 1.99  24 3.10  96 3.11  99 3.11   6 3.17
                            39 3.20   3 3.23  79 3.23  36 3.26  97 3.28  81 3.28  94 3.30
  22  0.264  0.543  0.329- 250 1.87 232 1.90 247 1.97 173 2.02  34 2.67  25 3.10  82 3.14 100 3.17
                             7 3.18 101 3.19  97 3.20  40 3.22  37 3.25  83 3.26   4 3.31
  23  0.254  0.509  0.679- 174 1.89 233 1.92 248 1.97 251 2.20  98 2.65   5 2.98  84 2.99  99 3.09
                            20 3.12   8 3.21 102 3.25  83 3.27
  24  0.271  0.528  0.003- 249 1.91 172 1.95 234 1.98 252 2.02  39 3.09  21 3.10  97 3.12 102 3.19
                            99 3.20  42 3.21 100 3.22  27 3.22   6 3.23  84 3.27  82 3.28   9 3.28
  25  0.270  0.738  0.329- 253 1.95 250 1.98 235 1.98 176 2.00  40 3.10  22 3.10  10 3.12 101 3.14
                            28 3.15 103 3.19 100 3.19  85 3.21 104 3.22  43 3.24  86 3.35
  26  0.267  0.726  0.666- 177 1.95 236 1.96 254 1.98 251 2.05 101 3.12  87 3.15  11 3.16  29 3.22
                            44 3.22  41 3.22   8 3.23 105 3.24 102 3.26  86 3.28 104 3.30
  27  0.261  0.724  0.998- 252 1.93 237 1.95 175 1.97 255 2.00   9 2.98 100 3.14 102 3.16  87 3.18
                           103 3.21  85 3.22  24 3.22  45 3.24 105 3.28  30 3.30  42 3.32
  28  0.273  0.936  0.328- 253 1.94 241 1.96 238 1.98 179 2.03  43 3.08  13 3.13  25 3.15 103 3.18
                            88 3.19  91 3.21 104 3.22  31 3.27  92 3.28  89 3.29  16 3.30  10 3.32
  29  0.266  0.925  0.667- 180 1.96 239 1.97 254 1.98 242 2.04  11 3.07  89 3.10  44 3.14 105 3.16
                           104 3.18  93 3.21  26 3.22  14 3.26  32 3.29  90 3.30  92 3.32  17 3.34
  30  0.269  0.932  0.001- 178 1.95 240 1.96 255 1.98 243 2.01  90 3.05 103 3.05  18 3.12  45 3.18
                            88 3.19  91 3.22  15 3.23 105 3.25  33 3.29  27 3.30
  31  0.471  0.144  0.325- 259 1.89 241 1.94 256 1.97 182 2.01 109 3.04 110 3.04  91 3.09  49 3.09
                            16 3.14  43 3.22 106 3.23  46 3.23  28 3.27  92 3.31 107 3.33
  32  0.467  0.133  0.659- 260 1.91 242 1.96 257 1.96 183 2.02  92 3.09  93 3.16  35 3.16 107 3.19
                            47 3.19  17 3.21  44 3.24 111 3.26 108 3.26 110 3.29  29 3.29  50 3.31
  33  0.476  0.134  0.996- 258 1.97 261 1.98 243 2.03 181 2.03  51 3.15  48 3.15 108 3.19  91 3.21
                           111 3.22  36 3.23  45 3.27 106 3.29  30 3.29 109 3.32  93 3.32  18 3.32
  34  0.326  0.459  0.439- 170 1.84 188 1.89 173 2.11 247 2.13  98 2.50  22 2.67  19 2.72  37 2.82
                           113 3.23  80 3.24  83 3.25  95 3.28
  35  0.466  0.329  0.656- 245 1.93 260 1.97 263 2.01 186 2.04  38 3.11  20 3.13  53 3.16  32 3.16
                            17 3.18  95 3.19 110 3.19  50 3.30 111 3.33
  36  0.466  0.329  0.005- 184 1.90 246 1.95 264 1.95 261 1.99 114 3.12  94 3.13  96 3.15 109 3.17
                            54 3.18  33 3.23 112 3.26  39 3.26  21 3.26  51 3.26  18 3.28
  37  0.473  0.558  0.319- 265 1.88 262 1.92 247 2.09 188 2.16  34 2.82 115 2.99  40 3.06 112 3.09
                            55 3.09  97 3.11  52 3.21 113 3.25  22 3.25 116 3.29
  38  0.472  0.524  0.678- 263 1.91 189 1.93 266 2.03 248 2.07  98 2.72 114 3.07  53 3.08  35 3.11
                            99 3.13 117 3.13  56 3.17  20 3.24
  39  0.464  0.531  0.004- 249 1.93 264 1.95 187 1.95 267 1.98  24 3.09  42 3.14 112 3.17  99 3.17
                           114 3.19  21 3.20  57 3.21  97 3.22  36 3.26 115 3.27  54 3.27 117 3.33
  40  0.464  0.743  0.339- 268 1.95 265 1.97 250 1.97 191 2.02  37 3.06  25 3.10 101 3.10 116 3.13
                            58 3.16 119 3.18  43 3.19 118 3.21  22 3.22 100 3.30
  41  0.471  0.733  0.668- 192 1.90 269 1.99 266 2.04 251 2.05  98 2.79 117 3.15 119 3.21  56 3.21
                            26 3.22 120 3.23  44 3.24  59 3.24 116 3.28 102 3.28
  42  0.470  0.728  0.997- 252 1.92 270 1.93 267 1.93 190 2.05 115 3.10 120 3.11  39 3.14 102 3.15
                            57 3.16 117 3.16  24 3.21  45 3.22 100 3.23  60 3.24  27 3.32 118 3.33
  43  0.468  0.943  0.331- 256 1.90 268 1.95 253 1.99 194 2.00 106 3.04  46 3.07  28 3.08 107 3.13
                            40 3.19  31 3.22 118 3.23 104 3.23  25 3.24  58 3.24 103 3.34
  44  0.463  0.930  0.667- 254 1.95 269 1.96 195 1.97 257 2.01  29 3.14 119 3.14 105 3.16 108 3.16
                           104 3.21  26 3.22  41 3.24  32 3.24  59 3.26  47 3.27 120 3.30 107 3.32
  45  0.463  0.925  0.997- 270 1.97 255 1.97 258 1.99 193 2.01 120 3.08 105 3.17  30 3.18 103 3.19
                            42 3.22  27 3.24 118 3.25  33 3.27 106 3.28 108 3.29  48 3.33  60 3.36
  46  0.663  0.129  0.334- 256 1.92 197 1.97 274 1.97 271 1.98  43 3.07 107 3.09  58 3.16 106 3.16
                           124 3.17  64 3.18  31 3.23 122 3.24 121 3.27 125 3.28  61 3.28  49 3.31
  47  0.666  0.134  0.663- 257 1.95 272 1.95 198 1.97 275 1.97 125 3.14  50 3.18 108 3.18 107 3.19
                            32 3.19  59 3.20 122 3.20  62 3.25  44 3.27  65 3.27 126 3.30 123 3.32
  48  0.670  0.131  0.997- 276 1.93 273 1.96 196 1.98 258 2.00  63 3.08 121 3.10 123 3.10  33 3.15
                           126 3.19  51 3.23  66 3.24 108 3.26 106 3.28  60 3.30 124 3.32  45 3.33
  49  0.663  0.335  0.335- 259 1.88 200 1.95 274 1.96 277 1.98 128 3.00 110 3.05  31 3.09  67 3.10
                           109 3.14 124 3.21 127 3.23  64 3.23  52 3.26 125 3.28  46 3.31
  50  0.675  0.336  0.664- 275 1.93 278 1.93 260 1.99 201 2.03  68 3.07 125 3.13  53 3.14  47 3.18
                           129 3.19 111 3.19 126 3.23  65 3.25 128 3.26  35 3.30  32 3.31
  51  0.669  0.331  0.998- 261 1.93 279 1.96 276 1.97 199 1.98 126 3.12  69 3.12  33 3.15  54 3.17
                           127 3.17 111 3.20  48 3.23  66 3.23 109 3.24  36 3.26 124 3.27 129 3.35
  52  0.660  0.535  0.325- 262 1.90 277 1.97 203 1.98 280 2.03 112 3.04 113 3.08  55 3.20  37 3.21
                           130 3.22 128 3.22 127 3.23 131 3.24  49 3.26  67 3.26  70 3.35
  53  0.663  0.525  0.664- 281 1.95 278 1.96 263 1.98 204 2.02  38 3.08 129 3.11  71 3.11  50 3.14
                            35 3.16  56 3.17 132 3.19  68 3.22 131 3.23 128 3.25
  54  0.664  0.525  0.001- 279 1.93 282 1.97 202 2.00 264 2.00  69 3.11 127 3.12  72 3.14  51 3.17
                            36 3.18 114 3.19 132 3.23  57 3.24 130 3.26  39 3.27 129 3.28 112 3.30
  55  0.673  0.740  0.331- 280 1.94 265 1.96 283 1.96 206 1.99 116 3.06  37 3.09 133 3.16  73 3.17
                            58 3.18  52 3.20 134 3.21 131 3.22 115 3.22 130 3.27  70 3.31
  56  0.665  0.723  0.665- 281 1.90 207 1.99 266 1.99 284 2.02  71 3.09 131 3.14 116 3.16 117 3.16
                           132 3.16  38 3.17  53 3.17  41 3.21  74 3.22 134 3.24 135 3.27
  57  0.666  0.727  0.996- 282 1.93 267 1.94 205 1.94 285 1.95  72 3.08 117 3.15  42 3.16 135 3.16
                            60 3.16 115 3.18 130 3.18 132 3.19  39 3.21  54 3.24 133 3.34  75 3.35
  58  0.665  0.934  0.326- 268 1.89 283 1.98 271 2.01 209 2.02 118 3.08  46 3.16  40 3.16  55 3.18
                            61 3.21 133 3.22 121 3.22  43 3.24 122 3.28 119 3.33
  59  0.669  0.938  0.677- 210 1.91 269 1.96 272 1.97 284 2.05 123 3.09  74 3.13  62 3.18 135 3.19
                           120 3.19  47 3.20  41 3.24  44 3.26 119 3.26 122 3.27
  60  0.673  0.928  0.996- 273 1.95 285 1.96 208 2.01 270 2.01 135 3.15  57 3.16 120 3.18 123 3.18
                            63 3.18  75 3.19 133 3.23  42 3.24 121 3.25  48 3.30 118 3.33  45 3.36
  61  0.868  0.130  0.333- 271 1.96 289 1.98 212 1.98 286 1.99 139 3.11 137 3.19   4 3.21  58 3.21
                             1 3.22  73 3.24 122 3.25  64 3.25 136 3.26  46 3.28 140 3.28 121 3.31
  62  0.867  0.133  0.664- 290 1.91 287 1.93 272 1.93 213 1.97 140 3.11  65 3.14 138 3.16   5 3.17
                            59 3.18 122 3.18 137 3.20  74 3.22   2 3.25  47 3.25 141 3.28 123 3.29
  63  0.862  0.133  0.998- 273 1.93 291 1.94 288 2.02 211 2.02  48 3.08 123 3.12 121 3.13  66 3.16
                           141 3.17  60 3.18 136 3.21   6 3.25   3 3.25 138 3.26 139 3.26  75 3.29
  64  0.860  0.327  0.323- 274 1.93 289 1.95 292 1.97 215 2.09 124 2.98 142 3.10 139 3.11  46 3.18
                             7 3.21  67 3.23  49 3.23  61 3.25   4 3.26 125 3.30
  65  0.874  0.332  0.669- 290 1.94 293 1.94 275 1.99 216 2.00   8 3.11 140 3.11  62 3.14 143 3.14
                           141 3.16   5 3.18 125 3.24  68 3.24  50 3.25 126 3.27  47 3.27 144 3.35
  66  0.870  0.333  0.009- 214 1.93 291 1.96 276 2.01 294 2.02 142 3.05  63 3.16   6 3.19 124 3.22
                           139 3.22  51 3.23  48 3.24  69 3.26 144 3.27 141 3.28   9 3.32 126 3.32
  67  0.857  0.526  0.339- 277 1.93 218 1.97 292 1.98 295 2.01 128 3.02  49 3.10 146 3.20  70 3.21
                            64 3.23 143 3.24   7 3.24  52 3.26 145 3.29 127 3.29 142 3.32  10 3.34
  68  0.864  0.528  0.660- 278 1.92 293 1.96 219 1.98 296 1.99  50 3.07 143 3.09 129 3.14 146 3.16
                            71 3.16  53 3.22   8 3.23  65 3.24 147 3.28 128 3.33  11 3.36
  69  0.859  0.529  0.996- 279 1.94 217 1.96 297 1.97 294 1.98 144 3.11  54 3.11  51 3.12  12 3.16
                           129 3.17  72 3.18 127 3.20 147 3.25  66 3.26 145 3.26 142 3.28   9 3.36
  70  0.875  0.734  0.336- 295 1.91 221 1.96 298 1.98 280 2.06 146 3.17 145 3.18  73 3.20 149 3.20
                            10 3.21  67 3.21  13 3.23 148 3.26 131 3.28  55 3.31 130 3.33  52 3.35
  71  0.855  0.719  0.664- 281 1.91 222 2.00 296 2.00 299 2.04  56 3.09  53 3.11 149 3.16  68 3.16
                           147 3.16 132 3.18 131 3.18 146 3.22 150 3.31  74 3.35
  72  0.856  0.724  0.996- 282 1.91 220 1.94 297 1.97 300 1.98 130 3.05  57 3.08  54 3.14  12 3.16
                           132 3.16  69 3.18 147 3.23  75 3.24 150 3.25 145 3.30 148 3.31
  73  0.875  0.932  0.335- 283 1.98 286 2.00 298 2.02 224 2.02   1 3.15  55 3.17  70 3.20 137 3.21
                           133 3.21  61 3.24 148 3.25  13 3.25 134 3.26 136 3.30 149 3.32
  74  0.859  0.929  0.668- 284 1.92 225 1.97 299 1.99 287 2.03 135 3.10 134 3.11  59 3.13 138 3.19
                            62 3.22  56 3.22 150 3.26 137 3.29 149 3.29  14 3.32  71 3.35   2 3.36
  75  0.875  0.935  0.996- 288 1.95 300 1.97 223 1.98 285 2.01   3 3.12  15 3.14 136 3.16  60 3.19
                           135 3.20 150 3.21 133 3.23 138 3.24  72 3.24 148 3.25  63 3.29  57 3.35
  76  0.137  0.061  0.159- 163 1.93 166 1.96 226 2.02 151 2.05  88 3.11  18 3.12  15 3.13 148 3.17
                            91 3.24   1 3.25  79 3.27   3 3.28  94 3.28  13 3.30  16 3.31 136 3.32
  77  0.133  0.065  0.500- 152 1.97 164 2.00 227 2.00 167 2.04   2 3.14  13 3.17 137 3.19  95 3.19
                           149 3.22  89 3.23  80 3.23  92 3.24  17 3.27  14 3.27   1 3.29  16 3.31
  78  0.133  0.071  0.832- 168 1.98 153 1.98 228 1.98 165 1.99   3 3.15  18 3.17  17 3.17  81 3.17
                           138 3.21   2 3.22  14 3.23 150 3.24  15 3.24  96 3.26  93 3.30  90 3.32
  79  0.131  0.261  0.165- 151 1.93 154 1.94 229 1.97 169 2.03  19 2.95   1 3.12 139 3.12 136 3.18
                             6 3.21   3 3.21  21 3.23  97 3.24  76 3.27  82 3.27  94 3.27   4 3.33
  80  0.132  0.265  0.495- 170 1.92 152 1.96 155 1.96 230 2.00   4 3.11  83 3.15 137 3.17   5 3.18
                             2 3.18  95 3.19  77 3.23 140 3.23  34 3.24  20 3.26   1 3.26  19 3.32
  81  0.129  0.266  0.827- 153 1.93 231 1.94 156 1.96 171 2.00   5 3.06 141 3.13 138 3.16  78 3.17
                            84 3.19   2 3.20   3 3.23   6 3.23  99 3.26  20 3.27  21 3.28  96 3.32
  82  0.130  0.463  0.169- 157 1.92 154 1.96 172 1.99 232 2.03  22 3.14  97 3.18  85 3.19 139 3.20
                             4 3.22 142 3.22   6 3.24   7 3.25  79 3.27  24 3.28   9 3.28 100 3.34
  83  0.134  0.462  0.501- 155 1.90 173 1.97 233 2.01 158 2.03   4 3.15  80 3.15   5 3.20   7 3.22
                           140 3.23   8 3.24  34 3.25  22 3.26  23 3.27 143 3.28 101 3.28  86 3.29
  84  0.132  0.466  0.835- 156 1.94 174 1.94 159 1.94 234 1.96  23 2.99 144 3.15   9 3.16 102 3.18
                             8 3.18 141 3.19  81 3.19   6 3.19  24 3.27  87 3.27   5 3.32  99 3.33
  85  0.131  0.662  0.167- 157 1.92 160 1.96 175 1.97 235 1.98  10 2.99   9 3.15  82 3.19  25 3.21
                           103 3.21  27 3.22 100 3.22 142 3.24  12 3.25 145 3.26  88 3.27   7 3.29
  86  0.126  0.662  0.499- 158 1.94 161 1.95 176 2.00 236 2.02 146 3.05  11 3.13   7 3.17 101 3.17
                            89 3.21 143 3.22   8 3.26  10 3.27  26 3.28  83 3.29 104 3.34  25 3.35
  87  0.137  0.671  0.829- 162 1.95 237 1.98 159 1.98 177 1.99  11 3.11 105 3.14  26 3.15  90 3.16
                            27 3.18 144 3.21   9 3.21   8 3.23 102 3.25 147 3.27  84 3.27
  88  0.136  0.867  0.166- 163 1.91 238 1.93 178 1.97 160 2.01 103 3.10  76 3.11 148 3.13  10 3.14
                            13 3.18  28 3.19  30 3.19  12 3.22  15 3.24  85 3.27  91 3.32 145 3.33
  89  0.142  0.869  0.502- 239 1.91 179 1.97 164 1.97 161 2.00 104 3.10  29 3.10  13 3.18  11 3.18
                           149 3.19  92 3.20  86 3.21  77 3.23  14 3.25 146 3.29  28 3.29
  90  0.140  0.869  0.844- 240 1.94 180 1.99 165 2.00 162 2.02  30 3.05  15 3.06 105 3.15  87 3.16
                            12 3.21 150 3.23  93 3.24  29 3.30  78 3.32 147 3.33  14 3.34
  91  0.344  0.072  0.164- 166 1.96 178 1.97 181 1.98 241 1.98  31 3.09 109 3.18 106 3.18  94 3.21
                            33 3.21  28 3.21 103 3.22  30 3.22  18 3.22  76 3.24  16 3.27  88 3.32
  92  0.338  0.071  0.499- 167 1.93 182 1.95 179 1.97 242 1.98 110 3.08  32 3.09  95 3.18  89 3.20
                           107 3.22 104 3.23  16 3.24  77 3.24  17 3.26  28 3.28  31 3.31  29 3.32
  93  0.338  0.071  0.824- 168 1.95 243 1.99 183 1.99 180 2.01  17 3.05  32 3.16  29 3.21 111 3.22
                            18 3.22 108 3.22  96 3.23  90 3.24 105 3.30  78 3.30  33 3.32
  94  0.338  0.268  0.168- 244 1.85 184 1.97 166 2.04 169 2.06  19 2.99  16 3.11  36 3.13 112 3.14
                            91 3.21 109 3.23  97 3.26  79 3.27  76 3.28  21 3.30
  95  0.330  0.264  0.493- 185 1.94 245 1.95 167 1.96 170 2.02  16 3.07 110 3.14  20 3.15  92 3.18
                            35 3.19  80 3.19  77 3.19 113 3.26  34 3.28  17 3.33  19 3.33
  96  0.337  0.271  0.840- 246 1.94 168 1.98 186 1.98 171 2.00 114 2.98  99 3.08  21 3.11  36 3.15
                            18 3.20  93 3.23  78 3.26  20 3.27  17 3.29  81 3.32 111 3.32
  97  0.329  0.465  0.170- 172 1.93 169 1.96 187 1.97 247 2.11  19 3.04  37 3.11  24 3.12 112 3.18
                            82 3.18  22 3.20  39 3.22  79 3.24  94 3.26 100 3.27  21 3.28
  98  0.386  0.577  0.558- 248 1.99 251 2.08 188 2.26 266 2.26 173 2.36 101 2.38  34 2.50 116 2.57
                            23 2.65  38 2.72  41 2.79
  99  0.337  0.462  0.837- 249 1.93 171 1.94 189 1.95 174 2.02 114 3.06  96 3.08  23 3.09  21 3.11
                            38 3.13  39 3.17  24 3.20 102 3.22  81 3.26 117 3.27  84 3.33  20 3.35
 100  0.335  0.672  0.163- 190 1.93 175 1.95 250 1.99 172 2.06  27 3.14 103 3.17  22 3.17 118 3.18
                            25 3.19  85 3.22 115 3.22  24 3.22  42 3.23  97 3.27  40 3.30  82 3.34
 101  0.329  0.674  0.495- 173 1.87 176 1.91 191 2.01 251 2.04  98 2.38 104 3.09  40 3.10  26 3.12
                            25 3.14  86 3.17  22 3.19 119 3.27  83 3.28
 102  0.333  0.660  0.837- 174 1.94 177 1.95 192 1.99 252 1.99  42 3.15  27 3.16  84 3.18  24 3.19
                           120 3.22  99 3.22 117 3.24  87 3.25  23 3.25  26 3.26  41 3.28 105 3.28
 103  0.327  0.864  0.160- 178 1.93 175 1.93 253 1.96 193 1.96  30 3.05  88 3.10 100 3.17  28 3.18
                            25 3.19  45 3.19  27 3.21  85 3.21  91 3.22 106 3.26 118 3.33  43 3.34
 104  0.334  0.868  0.498- 179 1.91 194 1.95 254 1.96 176 1.99 101 3.09  89 3.10  29 3.18  44 3.21
                            28 3.22  25 3.22  43 3.23  92 3.23 107 3.24 119 3.24  26 3.30  86 3.34
 105  0.334  0.864  0.831- 180 1.95 195 1.98 255 1.99 177 2.01  87 3.14  90 3.15  29 3.16  44 3.16
                            45 3.17 120 3.19 108 3.23  26 3.24  30 3.25  27 3.28 102 3.28  93 3.30
 106  0.535  0.060  0.168- 256 1.95 193 1.97 196 1.97 181 1.98  43 3.04 118 3.09 121 3.09  46 3.16
                            91 3.18 124 3.21  31 3.23 103 3.26  48 3.28  45 3.28  33 3.29
 107  0.537  0.069  0.495- 197 1.90 182 1.98 257 2.00 194 2.02  46 3.09  43 3.13 119 3.18  32 3.19
                            47 3.19 122 3.21  92 3.22 125 3.22 104 3.24 110 3.24  44 3.32  31 3.33
 108  0.535  0.065  0.828- 183 1.92 198 1.95 195 1.97 258 1.99  44 3.16  47 3.18  33 3.19 111 3.20
                           123 3.20  93 3.22 105 3.23 120 3.24 126 3.25  48 3.26  32 3.26  45 3.29
 109  0.540  0.271  0.169- 259 1.85 184 1.95 199 1.96 181 2.00  31 3.04 127 3.05 124 3.13  49 3.14
                            36 3.17  91 3.18  94 3.23  51 3.24 112 3.26  33 3.32
 110  0.525  0.264  0.486- 185 1.86 182 1.92 200 1.96 260 2.21  31 3.04  49 3.05  92 3.08  95 3.14
                           128 3.17  35 3.19 107 3.24  32 3.29 113 3.31
 111  0.541  0.267  0.829- 201 1.93 183 1.97 261 2.04 186 2.07 126 3.10 114 3.19  50 3.19 108 3.20
                            51 3.20  93 3.22  33 3.22 129 3.25  32 3.26  96 3.32  35 3.33
 112  0.527  0.467  0.171- 262 1.95 187 2.01 184 2.02 202 2.05  52 3.04  37 3.09  94 3.14  39 3.17
                            97 3.18  36 3.26 109 3.26 127 3.30  54 3.30 115 3.35
 113  0.528  0.471  0.482- 203 1.95 188 1.96 185 1.98 263 2.12  52 3.08 131 3.13 128 3.22  34 3.23
                            37 3.25  95 3.26 110 3.31 116 3.33
 114  0.524  0.455  0.841- 189 1.92 264 1.94 186 1.94 204 2.01  96 2.98  99 3.06  38 3.07  36 3.12
                           111 3.19  54 3.19  39 3.19 132 3.25 117 3.32 129 3.34
 115  0.540  0.681  0.164- 190 1.83 205 1.97 265 2.02 187 2.08  37 2.99 118 3.05  42 3.10 133 3.18
                            57 3.18 100 3.22  55 3.22  39 3.27 130 3.31 112 3.35
 116  0.551  0.689  0.493- 206 1.81 191 1.91 266 2.11 188 2.18  98 2.57 134 2.93  55 3.06 131 3.07
                           119 3.07  40 3.13  56 3.16  41 3.28  37 3.29 113 3.33
 117  0.538  0.668  0.831- 207 1.92 189 1.97 192 1.97 267 1.97  38 3.13 132 3.14  41 3.15  57 3.15
                           135 3.16  56 3.16  42 3.16 120 3.19 102 3.24  99 3.27 114 3.32  39 3.33
 118  0.535  0.868  0.168- 193 1.99 190 2.00 208 2.00 268 2.01 115 3.05  58 3.08 106 3.09 100 3.18
                            40 3.21 121 3.21  43 3.23  45 3.25  60 3.33 103 3.33  42 3.33 133 3.35
 119  0.537  0.871  0.505- 191 1.94 194 1.96 269 1.99 209 1.99 116 3.07 122 3.11  44 3.14  40 3.18
                           107 3.18  41 3.21 104 3.24  59 3.26 101 3.27 134 3.29  58 3.33
 120  0.531  0.862  0.839- 270 1.94 195 1.97 210 2.02 192 2.03  45 3.08  42 3.11  60 3.18 117 3.19
                           105 3.19  59 3.19 102 3.22  41 3.23 108 3.24 123 3.28  44 3.30 135 3.35
 121  0.732  0.069  0.160- 196 1.89 211 1.94 208 1.95 271 2.00 106 3.09  48 3.10  63 3.13 124 3.16
                           139 3.19 118 3.21  58 3.22  60 3.25 136 3.27  46 3.27 133 3.31  61 3.31
 122  0.732  0.062  0.501- 197 1.97 212 1.97 209 2.01 272 2.02 119 3.11  62 3.18  47 3.20 107 3.21
                           134 3.22 140 3.23  46 3.24 137 3.24  61 3.25  59 3.27 125 3.27  58 3.28
 123  0.734  0.067  0.836- 273 1.91 198 1.99 210 1.99 213 2.00  59 3.09  48 3.10  63 3.12  60 3.18
                           138 3.18 108 3.20 141 3.23 126 3.24 120 3.28  62 3.29  47 3.32 135 3.35
 124  0.730  0.264  0.172- 199 1.93 274 1.93 196 1.98 214 2.03  64 2.98 109 3.13 121 3.16  46 3.17
                           127 3.19 142 3.19  49 3.21 106 3.21  66 3.22  51 3.27  48 3.32 139 3.36
 125  0.738  0.268  0.502- 215 1.93 275 1.96 200 1.99 197 2.04 143 3.08  50 3.13 140 3.14  47 3.14
                           107 3.22  65 3.24 128 3.24 122 3.27  46 3.28  49 3.28  64 3.30
 126  0.735  0.269  0.835- 201 1.93 216 1.97 276 1.98 198 2.05 111 3.10  51 3.12  48 3.19  50 3.23
                           141 3.24 123 3.24 108 3.25 129 3.26  65 3.27 144 3.28  47 3.30  66 3.32
 127  0.729  0.461  0.163- 199 1.91 202 1.97 217 2.02 277 2.03 109 3.05  54 3.12  51 3.17 124 3.19
                            69 3.20 142 3.22 145 3.22  52 3.23  49 3.23  67 3.29 112 3.30 130 3.31
 128  0.723  0.461  0.489- 200 1.94 203 1.97 218 2.01 278 2.05  49 3.00  67 3.02 110 3.17 131 3.19
                            52 3.22 113 3.22 125 3.24  53 3.25  50 3.26  68 3.33 143 3.35
 129  0.739  0.473  0.826- 219 1.93 204 1.96 201 1.97 279 2.01 132 3.05 147 3.10  53 3.11  68 3.14
                            69 3.17  50 3.19 111 3.25 144 3.25 126 3.26  54 3.28 114 3.34  51 3.35
 130  0.742  0.673  0.161- 220 1.92 205 2.01 202 2.02 280 2.02  72 3.05 145 3.10 148 3.14 133 3.15
                            57 3.18  52 3.22  54 3.26  55 3.27 127 3.31 115 3.31  70 3.33
 131  0.726  0.660  0.498- 203 1.91 206 1.91 281 1.96 221 2.04 116 3.07 113 3.13  56 3.14  71 3.18
                           128 3.19 134 3.20  55 3.22  53 3.23  52 3.24  70 3.28 149 3.32
 132  0.726  0.656  0.831- 204 1.92 207 1.95 282 1.97 222 1.98 129 3.05 117 3.14  72 3.16  56 3.16
                            71 3.18  57 3.19  53 3.19 135 3.20 147 3.22  54 3.23 114 3.25
 133  0.745  0.870  0.166- 223 1.93 283 1.99 205 1.99 208 2.07 136 3.08 130 3.15  55 3.16 115 3.18
                           148 3.19  73 3.21  58 3.22  60 3.23  75 3.23 121 3.31  57 3.34 118 3.35
 134  0.738  0.865  0.502- 206 1.93 284 1.98 224 1.99 209 2.00 116 2.93  74 3.11 131 3.20  55 3.21
                           122 3.22 137 3.23  56 3.24  73 3.26 119 3.29 149 3.29
 135  0.738  0.860  0.833- 285 1.93 207 1.93 225 1.96 210 2.02  74 3.10  60 3.15 117 3.16  57 3.16
                            59 3.19 150 3.19  75 3.20 132 3.20 138 3.26  56 3.27 120 3.35 123 3.35
 136  0.933  0.064  0.161- 223 1.93 211 1.94 151 1.96 286 2.02 133 3.08 139 3.11  75 3.16  79 3.18
                             3 3.19   1 3.20  63 3.21  61 3.26 121 3.27 148 3.27  73 3.30  76 3.32
 137  0.936  0.067  0.499- 152 1.94 224 1.98 287 2.00 212 2.02   2 3.15  80 3.17  77 3.19  61 3.19
                            62 3.20  73 3.21 140 3.22 134 3.23 122 3.24  74 3.29   1 3.29
 138  0.933  0.069  0.829- 213 1.96 153 1.97 225 1.98 288 1.99 141 3.16  62 3.16  81 3.16 123 3.18
                            74 3.19   3 3.20  78 3.21  75 3.24  63 3.26 135 3.26   2 3.26 150 3.35
 139  0.937  0.259  0.172- 211 1.93 289 1.95 154 1.96 214 2.03  61 3.11  64 3.11 136 3.11  79 3.12
                             4 3.15 121 3.19  82 3.20  66 3.22  63 3.26   6 3.28 142 3.32 124 3.36
 140  0.931  0.265  0.504- 212 1.95 290 1.96 155 2.00 215 2.00  62 3.11  65 3.11 125 3.14 143 3.14
                             5 3.17   4 3.21 137 3.22  83 3.23 122 3.23  80 3.23  61 3.28
 141  0.935  0.267  0.835- 213 1.94 216 1.97 156 1.98 291 1.99  81 3.13 138 3.16  65 3.16   6 3.17
                            63 3.17  84 3.19 123 3.23 126 3.24 144 3.26   5 3.27  62 3.28  66 3.28
 142  0.929  0.461  0.166- 214 1.92 217 1.94 292 1.96 157 2.04  66 3.05  64 3.10 124 3.19 127 3.22
                           145 3.22  82 3.22  85 3.24   7 3.26  69 3.28  67 3.32 139 3.32   9 3.33
 143  0.929  0.459  0.504- 215 1.93 293 1.94 158 1.98 218 1.99 125 3.08  68 3.09  65 3.14 140 3.14
                             7 3.18   8 3.20  86 3.22  67 3.24 146 3.24  83 3.28 128 3.35
 144  0.940  0.471  0.841- 159 1.95 294 1.96 216 2.04 219 2.04   9 3.09  69 3.11  84 3.15 147 3.20
                            87 3.21   8 3.23 129 3.25 141 3.26  66 3.27 126 3.28  65 3.35
 145  0.928  0.661  0.167- 220 1.95 295 1.96 217 1.99 160 2.01 130 3.10  12 3.10  10 3.13 148 3.18
                            70 3.18 127 3.22 142 3.22  85 3.26  69 3.26  67 3.29  72 3.30  88 3.33
 146  0.938  0.665  0.501- 218 1.98 296 1.99 221 2.00 161 2.00  86 3.05 149 3.13  68 3.16  70 3.17
                            67 3.20  11 3.21  71 3.22 143 3.24  89 3.29
 147  0.931  0.666  0.829- 222 1.92 219 1.96 297 1.97 162 1.99 129 3.10 150 3.14  71 3.16 144 3.20
                           132 3.22  72 3.23  12 3.24  69 3.25  11 3.26  87 3.27  68 3.28  90 3.33
 148  0.940  0.865  0.165- 163 1.91 220 1.99 223 2.00 298 2.01  88 3.13 130 3.14  76 3.17  15 3.18
                           145 3.18 133 3.19  73 3.25  75 3.25  70 3.26 136 3.27  13 3.31  72 3.31
 149  0.939  0.859  0.507- 164 1.95 221 1.96 299 1.97 224 2.03  14 3.10 146 3.13  71 3.16  89 3.19
                            70 3.20  77 3.22 134 3.29  74 3.29  13 3.31  73 3.32 131 3.32
 150  0.938  0.864  0.831- 165 1.98 300 1.98 225 2.00 222 2.02  14 3.10 147 3.14  15 3.18 135 3.19
                            75 3.21  90 3.23  78 3.24  72 3.25  74 3.26  71 3.31 138 3.35
 151  0.066  0.131  0.122-  79 1.93 136 1.96   3 2.00  76 2.05
 152  0.067  0.132  0.457- 137 1.94  80 1.96  77 1.97   1 2.07
 153  0.066  0.136  0.786-  81 1.93 138 1.97   2 1.97  78 1.98
 154  0.068  0.330  0.128-  79 1.94  82 1.96 139 1.96   6 2.02
 155  0.066  0.334  0.461-  83 1.90   4 1.94  80 1.96 140 2.00
 156  0.066  0.337  0.788-  84 1.94   5 1.96  81 1.96 141 1.98
 157  0.069  0.532  0.127-  85 1.92  82 1.92 142 2.04   9 2.05
 158  0.063  0.529  0.462-  86 1.94   7 1.95 143 1.98  83 2.03
 159  0.069  0.535  0.796-  84 1.94 144 1.95  87 1.98   8 2.00
 160  0.065  0.730  0.127-  12 1.95  85 1.96 145 2.01  88 2.01
 161  0.071  0.737  0.454-  86 1.95 146 2.00  89 2.00  10 2.09
 162  0.068  0.736  0.793-  87 1.95 147 1.99  11 2.01  90 2.02
 163  0.069  0.929  0.123- 148 1.91  88 1.91  76 1.93  15 1.99
 164  0.069  0.929  0.461- 149 1.95  13 1.97  89 1.97  77 2.00
 165  0.074  0.935  0.795-  14 1.98 150 1.98  78 1.99  90 2.00
 166  0.271  0.131  0.121-  76 1.96  91 1.96  18 1.97  94 2.04
 167  0.270  0.131  0.454-  92 1.93  16 1.93  95 1.96  77 2.04
 168  0.269  0.138  0.796-  93 1.95  96 1.98  78 1.98  17 1.98
 169  0.268  0.336  0.121-  21 1.95  97 1.96  79 2.03  94 2.06
 170  0.258  0.327  0.446-  34 1.84  80 1.92  95 2.02  19 2.07
 171  0.266  0.333  0.791-  99 1.94  81 2.00  96 2.00  20 2.04
 172  0.264  0.530  0.127-  97 1.93  24 1.95  82 1.99 100 2.06
 173  0.265  0.547  0.457- 101 1.87  83 1.97  22 2.02  34 2.11  98 2.36
 174  0.265  0.528  0.798-  23 1.89 102 1.94  84 1.94  99 2.02
 175  0.263  0.732  0.123- 103 1.93 100 1.95  27 1.97  85 1.97
 176  0.260  0.734  0.455- 101 1.91 104 1.99  86 2.00  25 2.00
 177  0.272  0.729  0.790- 102 1.95  26 1.95  87 1.99 105 2.01
 178  0.269  0.938  0.125- 103 1.93  30 1.95  88 1.97  91 1.97
 179  0.274  0.937  0.458- 104 1.91  89 1.97  92 1.97  28 2.03
 180  0.270  0.932  0.791- 105 1.95  29 1.96  90 1.99  93 2.01
 181  0.479  0.137  0.125-  91 1.98 106 1.98 109 2.00  33 2.03
 182  0.467  0.132  0.452- 110 1.92  92 1.95 107 1.98  31 2.01
 183  0.474  0.134  0.787- 108 1.92 111 1.97  93 1.99  32 2.02
 184  0.471  0.333  0.125-  36 1.90 109 1.95  94 1.97 112 2.02
 185  0.463  0.332  0.458- 110 1.86  95 1.94 113 1.98
 186  0.466  0.331  0.786- 114 1.94  96 1.98  35 2.04 111 2.07
 187  0.462  0.537  0.128-  39 1.95  97 1.97 112 2.01 115 2.08
 188  0.459  0.540  0.455-  34 1.89 113 1.96  37 2.16 116 2.18  98 2.26
 189  0.470  0.531  0.800- 114 1.92  38 1.93  99 1.95 117 1.97
 190  0.467  0.732  0.127- 115 1.83 100 1.93 118 2.00  42 2.05
 191  0.470  0.740  0.467- 116 1.91 119 1.94 101 2.01  40 2.02
 192  0.465  0.728  0.789-  41 1.90 117 1.97 102 1.99 120 2.03
 193  0.462  0.928  0.124- 103 1.96 106 1.97 118 1.99  45 2.01
 194  0.467  0.930  0.457- 104 1.95 119 1.96  43 2.00 107 2.02
 195  0.468  0.930  0.792- 108 1.97 120 1.97  44 1.97 105 1.98
 196  0.667  0.133  0.123- 121 1.89 106 1.97  48 1.98 124 1.98
 197  0.667  0.130  0.459- 107 1.90 122 1.97  46 1.97 125 2.04
 198  0.667  0.132  0.788- 108 1.95  47 1.97 123 1.99 126 2.05
 199  0.671  0.332  0.124- 127 1.91 124 1.93 109 1.96  51 1.98
 200  0.663  0.326  0.459- 128 1.94  49 1.95 110 1.96 125 1.99
 201  0.674  0.337  0.793- 126 1.93 111 1.93 129 1.97  50 2.03
 202  0.666  0.534  0.128- 127 1.97  54 2.00 130 2.02 112 2.05
 203  0.663  0.535  0.450- 131 1.91 113 1.95 128 1.97  52 1.98
 204  0.657  0.525  0.792- 132 1.92 129 1.96 114 2.01  53 2.02
 205  0.671  0.738  0.119-  57 1.94 115 1.97 133 1.99 130 2.01
 206  0.673  0.736  0.457- 116 1.81 131 1.91 134 1.93  55 1.99
 207  0.668  0.730  0.791- 117 1.92 135 1.93 132 1.95  56 1.99
 208  0.669  0.936  0.124- 121 1.95 118 2.00  60 2.01 133 2.07
 209  0.668  0.928  0.455- 119 1.99 134 2.00 122 2.01  58 2.02
 210  0.668  0.930  0.798-  59 1.91 123 1.99 135 2.02 120 2.02
 211  0.866  0.131  0.127- 139 1.93 136 1.94 121 1.94  63 2.02
 212  0.866  0.134  0.459- 140 1.95 122 1.97  61 1.98 137 2.02
 213  0.867  0.137  0.789- 141 1.94 138 1.96  62 1.97 123 2.00
 214  0.869  0.329  0.132- 142 1.92  66 1.93 139 2.03 124 2.03
 215  0.865  0.331  0.456- 125 1.93 143 1.93 140 2.00  64 2.09
 216  0.869  0.335  0.795- 126 1.97 141 1.97  65 2.00 144 2.04
 217  0.866  0.528  0.121- 142 1.94  69 1.96 145 1.99 127 2.02
 218  0.864  0.529  0.464-  67 1.97 146 1.98 143 1.99 128 2.01
 219  0.870  0.534  0.786- 129 1.93 147 1.96  68 1.98 144 2.04
 220  0.870  0.732  0.118- 130 1.92  72 1.94 145 1.95 148 1.99
 221  0.867  0.729  0.461- 149 1.96  70 1.96 146 2.00 131 2.04
 222  0.861  0.727  0.791- 147 1.92 132 1.98  71 2.00 150 2.02
 223  0.873  0.933  0.122- 133 1.93 136 1.93  75 1.98 148 2.00
 224  0.874  0.931  0.463- 137 1.98 134 1.99  73 2.02 149 2.03
 225  0.870  0.933  0.793- 135 1.96  74 1.97 138 1.98 150 2.00
 226  0.135  0.059  0.287-  13 1.92   1 2.01  76 2.02  16 2.07
 227  0.132  0.060  0.627-  14 1.94   2 1.98  77 2.00  17 2.01
 228  0.131  0.065  0.958-  18 1.96   3 1.96  15 1.96  78 1.98
 229  0.127  0.264  0.290-  19 1.86   1 1.95  79 1.97   4 1.98
 230  0.139  0.266  0.622-  20 1.93   5 1.93   2 1.94  80 2.00
 231  0.133  0.265  0.951-  81 1.94   3 1.98  21 1.98   6 1.99
 232  0.132  0.468  0.298-  22 1.90   7 1.94   4 2.00  82 2.03
 233  0.130  0.462  0.628-  23 1.92   8 1.93   5 1.98  83 2.01
 234  0.138  0.467  0.959-  84 1.96  24 1.98   6 1.99   9 2.02
 235  0.134  0.657  0.293-  10 1.91   7 1.97  25 1.98  85 1.98
 236  0.133  0.663  0.628-  11 1.89  26 1.96   8 2.00  86 2.02
 237  0.131  0.671  0.955-   9 1.95  27 1.95  87 1.98  12 2.04
 238  0.139  0.863  0.289-  88 1.93  10 1.97  13 1.98  28 1.98
 239  0.133  0.866  0.624-  89 1.91  11 1.95  29 1.97  14 1.97
 240  0.134  0.863  0.968-  15 1.93  90 1.94  30 1.96  12 1.98
 241  0.338  0.069  0.289-  31 1.94  28 1.96  91 1.98  16 2.00
 242  0.331  0.064  0.625-  32 1.96  92 1.98  17 1.99  29 2.04
 243  0.340  0.064  0.950-  93 1.99  18 2.01  30 2.01  33 2.03
 244  0.333  0.268  0.285-  94 1.85  19 1.88  16 1.90
 245  0.335  0.265  0.617-  20 1.88  35 1.93  95 1.95  17 2.02
 246  0.334  0.264  0.963-  96 1.94  36 1.95  21 1.99  18 2.02
 247  0.326  0.467  0.304-  22 1.97  19 2.03  37 2.09  97 2.11  34 2.13
 248  0.334  0.460  0.631-  20 1.95  23 1.97  98 1.99  38 2.07
 249  0.335  0.464  0.960-  24 1.91  39 1.93  21 1.93  99 1.93
 250  0.335  0.669  0.289-  22 1.87  40 1.97  25 1.98 100 1.99
 251  0.333  0.653  0.623- 101 2.04  26 2.05  41 2.05  98 2.08  23 2.20
 252  0.337  0.667  0.963-  42 1.92  27 1.93 102 1.99  24 2.02
 253  0.336  0.868  0.284-  28 1.94  25 1.95 103 1.96  43 1.99
 254  0.333  0.859  0.623-  44 1.95 104 1.96  26 1.98  29 1.98
 255  0.329  0.859  0.958-  45 1.97  30 1.98 105 1.99  27 2.00
 256  0.535  0.071  0.291-  43 1.90  46 1.92 106 1.95  31 1.97
 257  0.534  0.066  0.622-  47 1.95  32 1.96 107 2.00  44 2.01
 258  0.534  0.060  0.955-  33 1.97  45 1.99 108 1.99  48 2.00
 259  0.540  0.272  0.286- 109 1.85  49 1.88  31 1.89
 260  0.539  0.264  0.625-  32 1.91  35 1.97  50 1.99 110 2.21
 261  0.539  0.269  0.958-  51 1.93  33 1.98  36 1.99 111 2.04
 262  0.528  0.479  0.294-  52 1.90  37 1.92 112 1.95
 263  0.532  0.466  0.616-  38 1.91  53 1.98  35 2.01 113 2.12
 264  0.527  0.462  0.964- 114 1.94  39 1.95  36 1.95  54 2.00
 265  0.541  0.690  0.292-  37 1.88  55 1.96  40 1.97 115 2.02
 266  0.530  0.656  0.623-  56 1.99  38 2.03  41 2.04 116 2.11  98 2.26
 267  0.534  0.662  0.956-  42 1.93  57 1.94 117 1.97  39 1.98
 268  0.534  0.874  0.296-  58 1.89  43 1.95  40 1.95 118 2.01
 269  0.537  0.870  0.632-  44 1.96  59 1.96  41 1.99 119 1.99
 270  0.534  0.861  0.962-  42 1.93 120 1.94  45 1.97  60 2.01
 271  0.737  0.071  0.287-  61 1.96  46 1.98 121 2.00  58 2.01
 272  0.734  0.068  0.629-  62 1.93  47 1.95  59 1.97 122 2.02
 273  0.732  0.060  0.958- 123 1.91  63 1.93  60 1.95  48 1.96
 274  0.725  0.263  0.295- 124 1.93  64 1.93  49 1.96  46 1.97
 275  0.740  0.269  0.626-  50 1.93 125 1.96  47 1.97  65 1.99
 276  0.737  0.264  0.961-  48 1.93  51 1.97 126 1.98  66 2.01
 277  0.729  0.468  0.292-  67 1.93  52 1.97  49 1.98 127 2.03
 278  0.734  0.465  0.619-  68 1.92  50 1.93  53 1.96 128 2.05
 279  0.729  0.463  0.953-  54 1.93  69 1.94  51 1.96 129 2.01
 280  0.738  0.675  0.290-  55 1.94 130 2.02  52 2.03  70 2.06
 281  0.726  0.656  0.622-  56 1.90  71 1.91  53 1.95 131 1.96
 282  0.726  0.657  0.956-  72 1.91  57 1.93  54 1.97 132 1.97
 283  0.742  0.874  0.292-  55 1.96  73 1.98  58 1.98 133 1.99
 284  0.729  0.861  0.628-  74 1.92 134 1.98  56 2.02  59 2.05
 285  0.738  0.860  0.956- 135 1.93  57 1.95  60 1.96  75 2.01
 286  0.938  0.066  0.289-   1 1.90  61 1.99  73 2.00 136 2.02
 287  0.932  0.067  0.626-  62 1.93   2 1.99 137 2.00  74 2.03
 288  0.932  0.067  0.955-   3 1.95  75 1.95 138 1.99  63 2.02
 289  0.934  0.265  0.296-   4 1.92 139 1.95  64 1.95  61 1.98
 290  0.938  0.264  0.628-   5 1.91  62 1.91  65 1.94 140 1.96
 291  0.933  0.266  0.962-  63 1.94  66 1.96   6 1.96 141 1.99
 292  0.926  0.464  0.290- 142 1.96  64 1.97  67 1.98   7 2.00
 293  0.935  0.463  0.627-   8 1.92  65 1.94 143 1.94  68 1.96
 294  0.937  0.469  0.966- 144 1.96   9 1.97  69 1.98  66 2.02
 295  0.929  0.660  0.292-  70 1.91 145 1.96  67 2.01  10 2.03
 296  0.938  0.665  0.627- 146 1.99  68 1.99  71 2.00  11 2.01
 297  0.926  0.662  0.954-  12 1.94 147 1.97  72 1.97  69 1.97
 298  0.946  0.867  0.292-  13 1.96  70 1.98 148 2.01  73 2.02
 299  0.927  0.861  0.631- 149 1.97  74 1.99  14 2.01  71 2.04
 300  0.933  0.859  0.957-  75 1.97  72 1.98 150 1.98  15 1.99
 

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


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

                                     Primitive cell                                     

  volume of cell :    3530.6290

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

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547

  position of ions in fractional coordinates (direct lattice)
     0.067751653  0.130305983  0.325641343
     0.069945375  0.134573406  0.660662901
     0.064464514  0.132897079  0.995282830
     0.064018488  0.332018577  0.337565025
     0.068546683  0.325755253  0.664386247
     0.067392284  0.331354295  0.999220272
     0.058847292  0.525941238  0.337963713
     0.064345088  0.527381479  0.668523719
     0.073757448  0.540648729  0.997552408
     0.070349749  0.726089736  0.321242092
     0.074860841  0.733763625  0.665137808
     0.053094224  0.727532851  0.004191948
     0.077497394  0.933282079  0.335797627
     0.065112526  0.929227353  0.669315036
     0.068086140  0.931887327  0.997163400
     0.274382597  0.141606048  0.331118153
     0.267550177  0.133405488  0.669938652
     0.264383880  0.123353419  0.995624201
     0.257515286  0.321818121  0.315268650
     0.269868800  0.324741446  0.662018875
     0.265220797  0.332899882  0.997546697
     0.263942184  0.542813485  0.329114857
     0.253927996  0.509362638  0.679379289
     0.270894520  0.528446850  0.002632504
     0.269847752  0.738387798  0.328797549
     0.267303103  0.726089040  0.665987294
     0.261344164  0.723740931  0.998377192
     0.273160840  0.935747371  0.328367046
     0.265509963  0.925064414  0.666581240
     0.269084399  0.932242819  0.001110882
     0.470531036  0.143664299  0.324882807
     0.466506954  0.132999876  0.659393493
     0.475731924  0.134035968  0.996373645
     0.325600493  0.458801517  0.438643137
     0.466208257  0.329220215  0.655963732
     0.465668604  0.329290006  0.004504999
     0.472858026  0.557948423  0.318903333
     0.471636718  0.524055621  0.677833107
     0.464142153  0.530882772  0.004248113
     0.464017093  0.742717516  0.339151187
     0.470935952  0.733077559  0.668288312
     0.469658200  0.728235655  0.996517797
     0.468091816  0.942750428  0.330534186
     0.463215254  0.930290280  0.666702202
     0.463130643  0.924987844  0.996813365
     0.663303240  0.129049357  0.334107646
     0.665533658  0.134152095  0.663006810
     0.670037651  0.131210033  0.996999853
     0.663098081  0.334687740  0.335295567
     0.674561230  0.335840695  0.663804689
     0.669380252  0.331377048  0.997753239
     0.659614822  0.534975098  0.324587359
     0.662977760  0.524886834  0.664366473
     0.664359353  0.525471726  0.000695645
     0.672983752  0.740299205  0.330853497
     0.665319217  0.722925302  0.664794702
     0.665670868  0.727396303  0.995929247
     0.664900082  0.933722455  0.326312360
     0.668969440  0.937547173  0.676995196
     0.673237467  0.927653353  0.996160842
     0.867585665  0.129692454  0.333059041
     0.867139678  0.133129675  0.663924416
     0.862473422  0.132991169  0.998276079
     0.859720701  0.327306080  0.322597665
     0.874236944  0.331645892  0.668508611
     0.870408258  0.332702259  0.009023836
     0.857253481  0.525895274  0.338799837
     0.864174573  0.527573538  0.660113523
     0.859456867  0.528983935  0.996352217
     0.875464857  0.733839609  0.336420969
     0.855138608  0.719249663  0.664153661
     0.855712066  0.724456882  0.995673516
     0.874974062  0.932117809  0.334514077
     0.858730814  0.929180532  0.668200604
     0.874647227  0.934814745  0.996308334
     0.137450410  0.061248074  0.159308616
     0.133211039  0.064918627  0.499932574
     0.132840732  0.070869471  0.832061527
     0.131024766  0.260811507  0.164608805
     0.132411669  0.265404059  0.495031946
     0.128947957  0.266044530  0.827498976
     0.129899120  0.463239097  0.169081670
     0.134464914  0.461916425  0.500920205
     0.132279765  0.465709470  0.835138069
     0.130511861  0.661706289  0.166849116
     0.126237547  0.661960218  0.499433576
     0.137169753  0.671464661  0.829380497
     0.135935689  0.867469382  0.166246488
     0.142166742  0.869053986  0.502456753
     0.140426123  0.868758226  0.844325337
     0.344118176  0.071928809  0.163723213
     0.337554819  0.070763140  0.499301058
     0.337963165  0.071339176  0.824477813
     0.337526196  0.267655414  0.167965345
     0.330284886  0.264430378  0.492843874
     0.337458110  0.271189880  0.839880046
     0.328678153  0.465493896  0.169701214
     0.385694922  0.576966019  0.557758396
     0.337165888  0.462311531  0.836862686
     0.335416309  0.671963103  0.163112862
     0.328970684  0.673910179  0.495444938
     0.332977912  0.660169704  0.837208362
     0.326731366  0.864104594  0.159679047
     0.334322942  0.868397933  0.498048273
     0.333700235  0.864396361  0.831467561
     0.535428713  0.059651630  0.168028638
     0.536597401  0.068752237  0.495408557
     0.534676198  0.065245097  0.828344961
     0.539672461  0.271175995  0.168615716
     0.525437430  0.264303168  0.485571260
     0.541495831  0.267108434  0.828981537
     0.527146840  0.467306225  0.171348496
     0.527895617  0.471216383  0.481935331
     0.523746879  0.455179856  0.840858951
     0.539872142  0.681048449  0.163517195
     0.551258180  0.688560596  0.492571890
     0.537752249  0.667832319  0.830803421
     0.535058407  0.867753023  0.168308007
     0.537188586  0.871437697  0.505492140
     0.530708187  0.862156908  0.838686005
     0.731983358  0.068878078  0.160183926
     0.732490269  0.062133750  0.501102954
     0.733922937  0.066650608  0.836274168
     0.730193513  0.263662523  0.171867849
     0.737684083  0.267671655  0.502108655
     0.735121026  0.268797929  0.835359104
     0.728715228  0.460959754  0.163125687
     0.722675756  0.460937062  0.489335926
     0.738815151  0.472953864  0.825713800
     0.741594932  0.672931768  0.161329507
     0.726166167  0.660365377  0.497715351
     0.726482747  0.656049263  0.830843976
     0.744517929  0.870099068  0.166265014
     0.738083983  0.865103379  0.502103520
     0.737825467  0.860439769  0.833165629
     0.932660200  0.064218837  0.160844408
     0.936461197  0.067352917  0.499184872
     0.932793501  0.069426114  0.828657677
     0.936579984  0.259250491  0.172395388
     0.931214101  0.264536486  0.504229234
     0.935093154  0.266619151  0.835426237
     0.928685629  0.461439144  0.165714960
     0.929114848  0.458658649  0.503876086
     0.939604360  0.471425960  0.841417957
     0.928070919  0.661285952  0.167414905
     0.938304379  0.664653178  0.500546173
     0.931376202  0.665646528  0.828656809
     0.940045641  0.864774323  0.164561010
     0.939239014  0.859242242  0.507069624
     0.937981869  0.863868809  0.830801916
     0.066334665  0.130900319  0.122309583
     0.066886599  0.131627002  0.457040364
     0.065718121  0.135766081  0.785946535
     0.068104177  0.330498623  0.127907235
     0.065772065  0.333831352  0.460668727
     0.066455634  0.337050532  0.788313163
     0.068636224  0.531537764  0.127458677
     0.062810763  0.529227418  0.461807575
     0.069260692  0.534753505  0.795728073
     0.065191147  0.729789612  0.127408870
     0.071329980  0.736567325  0.453559955
     0.068425727  0.736400553  0.792562968
     0.069135721  0.929175917  0.123414707
     0.068819407  0.928881189  0.460722330
     0.074087597  0.934801660  0.794596672
     0.271235894  0.130996537  0.120791766
     0.270023437  0.131405224  0.453620785
     0.268754063  0.138382407  0.795983304
     0.268024880  0.335918877  0.121165571
     0.258363116  0.327342694  0.446410249
     0.266441207  0.333033202  0.791435245
     0.264092072  0.530433308  0.126500357
     0.264931174  0.547048751  0.457369068
     0.265210145  0.528180508  0.798328698
     0.262986891  0.731725152  0.123290760
     0.260372606  0.734436956  0.455399051
     0.272465143  0.728523181  0.789784206
     0.268740313  0.938209695  0.124583464
     0.273857889  0.937256907  0.457595328
     0.269549309  0.932476004  0.790937046
     0.479245776  0.136854121  0.125381826
     0.466921664  0.132341756  0.452497947
     0.473979886  0.133827088  0.787310849
     0.470616289  0.333050518  0.125092331
     0.463273703  0.332054258  0.457504595
     0.465569296  0.330963480  0.785595280
     0.461651661  0.537432401  0.128160695
     0.459100663  0.539596167  0.454946974
     0.470469103  0.531012943  0.800310432
     0.467499078  0.732460110  0.126530096
     0.469611896  0.739556660  0.467085866
     0.464790234  0.727863657  0.789082794
     0.461605410  0.927651827  0.124284504
     0.466516985  0.930440062  0.456938815
     0.468108263  0.930365469  0.791732128
     0.666901785  0.132810241  0.122662918
     0.666910846  0.129739685  0.459331003
     0.667074119  0.131933525  0.788011485
     0.670929773  0.331690004  0.123756125
     0.662565509  0.326055795  0.458694762
     0.673534392  0.336680190  0.792671684
     0.665718663  0.533553966  0.127792292
     0.662659334  0.534674492  0.450139771
     0.656968283  0.525402007  0.792423798
     0.671367688  0.738297791  0.118682447
     0.673489702  0.735904950  0.457265558
     0.668191152  0.730231508  0.791352094
     0.669466647  0.935619237  0.123586987
     0.667880219  0.927648466  0.454681790
     0.668345011  0.930246947  0.798448385
     0.865812801  0.130688429  0.126501474
     0.865637310  0.134250427  0.458658042
     0.867142375  0.137399000  0.789288749
     0.868623108  0.329137491  0.131533233
     0.865388046  0.331343537  0.455531724
     0.869115400  0.334687697  0.795257919
     0.865782560  0.528452587  0.120990611
     0.863987931  0.528678621  0.463893062
     0.869524017  0.533938609  0.786046469
     0.870299950  0.731715567  0.118372109
     0.866708458  0.729133501  0.461049997
     0.861117312  0.726571208  0.790782739
     0.873255967  0.932919996  0.121972712
     0.874193129  0.931329234  0.462995646
     0.870380981  0.933151878  0.792652423
     0.134850857  0.059494856  0.287428496
     0.132043844  0.059898663  0.626937474
     0.130971501  0.065322122  0.958076922
     0.127228920  0.263719330  0.289576054
     0.139328134  0.266488143  0.621860308
     0.133092426  0.265357503  0.950757777
     0.132289581  0.468181289  0.298001906
     0.129671753  0.461766383  0.628375431
     0.137870715  0.466623124  0.959481887
     0.134431203  0.656906930  0.292746600
     0.133395002  0.663445599  0.627692842
     0.131375182  0.671353479  0.954804922
     0.138531623  0.862761397  0.288775039
     0.133270945  0.865722863  0.623849853
     0.133624908  0.862803040  0.967744996
     0.337557846  0.069039621  0.289339838
     0.331276496  0.063809772  0.625151644
     0.339896295  0.064475954  0.950368985
     0.333455937  0.267686465  0.285278457
     0.334833329  0.264998720  0.616636006
     0.333874408  0.263805450  0.963276500
     0.325664835  0.466718595  0.303605770
     0.333551399  0.460273831  0.630567424
     0.335293405  0.464469021  0.959535455
     0.335017032  0.668863268  0.289365472
     0.333231288  0.653497472  0.623046848
     0.336837077  0.666643226  0.963499639
     0.335704908  0.868460686  0.283908413
     0.332779106  0.859046950  0.622516111
     0.328841597  0.859267100  0.957569165
     0.534509892  0.071311418  0.291394979
     0.533746324  0.065760696  0.622459504
     0.534494529  0.059616547  0.954997532
     0.540242487  0.272083580  0.286334079
     0.538629339  0.264413287  0.625103210
     0.538617248  0.269454151  0.958294970
     0.527915273  0.478702071  0.294471722
     0.531717457  0.466451947  0.616235640
     0.526847388  0.461667771  0.963874225
     0.540855311  0.689615817  0.291934283
     0.530206540  0.655638305  0.623121849
     0.534300374  0.662315707  0.956199715
     0.533787620  0.873972783  0.295794181
     0.537426659  0.869598470  0.632243163
     0.534108045  0.860676290  0.961769148
     0.736843816  0.071204407  0.287035811
     0.734109521  0.068473388  0.629138055
     0.732224638  0.060310102  0.957683868
     0.724662513  0.263304661  0.294541095
     0.740088211  0.269230071  0.626432090
     0.736543652  0.263536953  0.961043442
     0.729397531  0.468087981  0.292265941
     0.734322468  0.465131564  0.619375195
     0.729394342  0.462726238  0.953307367
     0.738171710  0.674673166  0.289662685
     0.726354204  0.656151148  0.622485373
     0.725979102  0.657017442  0.955932673
     0.741869360  0.874287810  0.292306382
     0.728896788  0.861375214  0.627752560
     0.737991221  0.859821854  0.955569650
     0.937790290  0.066037126  0.288825435
     0.932463472  0.066831757  0.626397498
     0.932151011  0.066515496  0.954814152
     0.934466881  0.265315851  0.296216373
     0.938117742  0.264280940  0.628358762
     0.933297831  0.265593240  0.961638793
     0.926349183  0.463987659  0.290090791
     0.934955210  0.462923113  0.627345005
     0.937199405  0.469108188  0.965787081
     0.928501778  0.660136754  0.292107603
     0.937626272  0.665458218  0.626786802
     0.926491317  0.662066685  0.953653344
     0.945990636  0.866790684  0.291932395
     0.927409180  0.860956255  0.631338418
     0.932943596  0.859318642  0.956768698

  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) 
   0.06775165  0.13030598  0.32564134
   0.06994538  0.13457341  0.66066290
   0.06446451  0.13289708  0.99528283
   0.06401849  0.33201858  0.33756503
   0.06854668  0.32575525  0.66438625
   0.06739228  0.33135429  0.99922027
   0.05884729  0.52594124  0.33796371
   0.06434509  0.52738148  0.66852372
   0.07375745  0.54064873  0.99755241
   0.07034975  0.72608974  0.32124209
   0.07486084  0.73376363  0.66513781
   0.05309422  0.72753285  0.00419195
   0.07749739  0.93328208  0.33579763
   0.06511253  0.92922735  0.66931504
   0.06808614  0.93188733  0.99716340
   0.27438260  0.14160605  0.33111815
   0.26755018  0.13340549  0.66993865
   0.26438388  0.12335342  0.99562420
   0.25751529  0.32181812  0.31526865
   0.26986880  0.32474145  0.66201888
   0.26522080  0.33289988  0.99754670
   0.26394218  0.54281348  0.32911486
   0.25392800  0.50936264  0.67937929
   0.27089452  0.52844685  0.00263250
   0.26984775  0.73838780  0.32879755
   0.26730310  0.72608904  0.66598729
   0.26134416  0.72374093  0.99837719
   0.27316084  0.93574737  0.32836705
   0.26550996  0.92506441  0.66658124
   0.26908440  0.93224282  0.00111088
   0.47053104  0.14366430  0.32488281
   0.46650695  0.13299988  0.65939349
   0.47573192  0.13403597  0.99637365
   0.32560049  0.45880152  0.43864314
   0.46620826  0.32922021  0.65596373
   0.46566860  0.32929001  0.00450500
   0.47285803  0.55794842  0.31890333
   0.47163672  0.52405562  0.67783311
   0.46414215  0.53088277  0.00424811
   0.46401709  0.74271752  0.33915119
   0.47093595  0.73307756  0.66828831
   0.46965820  0.72823565  0.99651780
   0.46809182  0.94275043  0.33053419
   0.46321525  0.93029028  0.66670220
   0.46313064  0.92498784  0.99681336
   0.66330324  0.12904936  0.33410765
   0.66553366  0.13415210  0.66300681
   0.67003765  0.13121003  0.99699985
   0.66309808  0.33468774  0.33529557
   0.67456123  0.33584069  0.66380469
   0.66938025  0.33137705  0.99775324
   0.65961482  0.53497510  0.32458736
   0.66297776  0.52488683  0.66436647
   0.66435935  0.52547173  0.00069565
   0.67298375  0.74029921  0.33085350
   0.66531922  0.72292530  0.66479470
   0.66567087  0.72739630  0.99592925
   0.66490008  0.93372246  0.32631236
   0.66896944  0.93754717  0.67699520
   0.67323747  0.92765335  0.99616084
   0.86758567  0.12969245  0.33305904
   0.86713968  0.13312967  0.66392442
   0.86247342  0.13299117  0.99827608
   0.85972070  0.32730608  0.32259767
   0.87423694  0.33164589  0.66850861
   0.87040826  0.33270226  0.00902384
   0.85725348  0.52589527  0.33879984
   0.86417457  0.52757354  0.66011352
   0.85945687  0.52898393  0.99635222
   0.87546486  0.73383961  0.33642097
   0.85513861  0.71924966  0.66415366
   0.85571207  0.72445688  0.99567352
   0.87497406  0.93211781  0.33451408
   0.85873081  0.92918053  0.66820060
   0.87464723  0.93481474  0.99630833
   0.13745041  0.06124807  0.15930862
   0.13321104  0.06491863  0.49993257
   0.13284073  0.07086947  0.83206153
   0.13102477  0.26081151  0.16460881
   0.13241167  0.26540406  0.49503195
   0.12894796  0.26604453  0.82749898
   0.12989912  0.46323910  0.16908167
   0.13446491  0.46191643  0.50092020
   0.13227977  0.46570947  0.83513807
   0.13051186  0.66170629  0.16684912
   0.12623755  0.66196022  0.49943358
   0.13716975  0.67146466  0.82938050
   0.13593569  0.86746938  0.16624649
   0.14216674  0.86905399  0.50245675
   0.14042612  0.86875823  0.84432534
   0.34411818  0.07192881  0.16372321
   0.33755482  0.07076314  0.49930106
   0.33796316  0.07133918  0.82447781
   0.33752620  0.26765541  0.16796535
   0.33028489  0.26443038  0.49284387
   0.33745811  0.27118988  0.83988005
   0.32867815  0.46549390  0.16970121
   0.38569492  0.57696602  0.55775840
   0.33716589  0.46231153  0.83686269
   0.33541631  0.67196310  0.16311286
   0.32897068  0.67391018  0.49544494
   0.33297791  0.66016970  0.83720836
   0.32673137  0.86410459  0.15967905
   0.33432294  0.86839793  0.49804827
   0.33370023  0.86439636  0.83146756
   0.53542871  0.05965163  0.16802864
   0.53659740  0.06875224  0.49540856
   0.53467620  0.06524510  0.82834496
   0.53967246  0.27117599  0.16861572
   0.52543743  0.26430317  0.48557126
   0.54149583  0.26710843  0.82898154
   0.52714684  0.46730622  0.17134850
   0.52789562  0.47121638  0.48193533
   0.52374688  0.45517986  0.84085895
   0.53987214  0.68104845  0.16351719
   0.55125818  0.68856060  0.49257189
   0.53775225  0.66783232  0.83080342
   0.53505841  0.86775302  0.16830801
   0.53718859  0.87143770  0.50549214
   0.53070819  0.86215691  0.83868600
   0.73198336  0.06887808  0.16018393
   0.73249027  0.06213375  0.50110295
   0.73392294  0.06665061  0.83627417
   0.73019351  0.26366252  0.17186785
   0.73768408  0.26767165  0.50210865
   0.73512103  0.26879793  0.83535910
   0.72871523  0.46095975  0.16312569
   0.72267576  0.46093706  0.48933593
   0.73881515  0.47295386  0.82571380
   0.74159493  0.67293177  0.16132951
   0.72616617  0.66036538  0.49771535
   0.72648275  0.65604926  0.83084398
   0.74451793  0.87009907  0.16626501
   0.73808398  0.86510338  0.50210352
   0.73782547  0.86043977  0.83316563
   0.93266020  0.06421884  0.16084441
   0.93646120  0.06735292  0.49918487
   0.93279350  0.06942611  0.82865768
   0.93657998  0.25925049  0.17239539
   0.93121410  0.26453649  0.50422923
   0.93509315  0.26661915  0.83542624
   0.92868563  0.46143914  0.16571496
   0.92911485  0.45865865  0.50387609
   0.93960436  0.47142596  0.84141796
   0.92807092  0.66128595  0.16741490
   0.93830438  0.66465318  0.50054617
   0.93137620  0.66564653  0.82865681
   0.94004564  0.86477432  0.16456101
   0.93923901  0.85924224  0.50706962
   0.93798187  0.86386881  0.83080192
   0.06633466  0.13090032  0.12230958
   0.06688660  0.13162700  0.45704036
   0.06571812  0.13576608  0.78594653
   0.06810418  0.33049862  0.12790724
   0.06577206  0.33383135  0.46066873
   0.06645563  0.33705053  0.78831316
   0.06863622  0.53153776  0.12745868
   0.06281076  0.52922742  0.46180757
   0.06926069  0.53475350  0.79572807
   0.06519115  0.72978961  0.12740887
   0.07132998  0.73656733  0.45355996
   0.06842573  0.73640055  0.79256297
   0.06913572  0.92917592  0.12341471
   0.06881941  0.92888119  0.46072233
   0.07408760  0.93480166  0.79459667
   0.27123589  0.13099654  0.12079177
   0.27002344  0.13140522  0.45362079
   0.26875406  0.13838241  0.79598330
   0.26802488  0.33591888  0.12116557
   0.25836312  0.32734269  0.44641025
   0.26644121  0.33303320  0.79143525
   0.26409207  0.53043331  0.12650036
   0.26493117  0.54704875  0.45736907
   0.26521014  0.52818051  0.79832870
   0.26298689  0.73172515  0.12329076
   0.26037261  0.73443696  0.45539905
   0.27246514  0.72852318  0.78978421
   0.26874031  0.93820970  0.12458346
   0.27385789  0.93725691  0.45759533
   0.26954931  0.93247600  0.79093705
   0.47924578  0.13685412  0.12538183
   0.46692166  0.13234176  0.45249795
   0.47397989  0.13382709  0.78731085
   0.47061629  0.33305052  0.12509233
   0.46327370  0.33205426  0.45750459
   0.46556930  0.33096348  0.78559528
   0.46165166  0.53743240  0.12816070
   0.45910066  0.53959617  0.45494697
   0.47046910  0.53101294  0.80031043
   0.46749908  0.73246011  0.12653010
   0.46961190  0.73955666  0.46708587
   0.46479023  0.72786366  0.78908279
   0.46160541  0.92765183  0.12428450
   0.46651699  0.93044006  0.45693882
   0.46810826  0.93036547  0.79173213
   0.66690179  0.13281024  0.12266292
   0.66691085  0.12973969  0.45933100
   0.66707412  0.13193353  0.78801148
   0.67092977  0.33169000  0.12375613
   0.66256551  0.32605580  0.45869476
   0.67353439  0.33668019  0.79267168
   0.66571866  0.53355397  0.12779229
   0.66265933  0.53467449  0.45013977
   0.65696828  0.52540201  0.79242380
   0.67136769  0.73829779  0.11868245
   0.67348970  0.73590495  0.45726556
   0.66819115  0.73023151  0.79135209
   0.66946665  0.93561924  0.12358699
   0.66788022  0.92764847  0.45468179
   0.66834501  0.93024695  0.79844838
   0.86581280  0.13068843  0.12650147
   0.86563731  0.13425043  0.45865804
   0.86714237  0.13739900  0.78928875
   0.86862311  0.32913749  0.13153323
   0.86538805  0.33134354  0.45553172
   0.86911540  0.33468770  0.79525792
   0.86578256  0.52845259  0.12099061
   0.86398793  0.52867862  0.46389306
   0.86952402  0.53393861  0.78604647
   0.87029995  0.73171557  0.11837211
   0.86670846  0.72913350  0.46105000
   0.86111731  0.72657121  0.79078274
   0.87325597  0.93292000  0.12197271
   0.87419313  0.93132923  0.46299565
   0.87038098  0.93315188  0.79265242
   0.13485086  0.05949486  0.28742850
   0.13204384  0.05989866  0.62693747
   0.13097150  0.06532212  0.95807692
   0.12722892  0.26371933  0.28957605
   0.13932813  0.26648814  0.62186031
   0.13309243  0.26535750  0.95075778
   0.13228958  0.46818129  0.29800191
   0.12967175  0.46176638  0.62837543
   0.13787071  0.46662312  0.95948189
   0.13443120  0.65690693  0.29274660
   0.13339500  0.66344560  0.62769284
   0.13137518  0.67135348  0.95480492
   0.13853162  0.86276140  0.28877504
   0.13327095  0.86572286  0.62384985
   0.13362491  0.86280304  0.96774500
   0.33755785  0.06903962  0.28933984
   0.33127650  0.06380977  0.62515164
   0.33989629  0.06447595  0.95036899
   0.33345594  0.26768646  0.28527846
   0.33483333  0.26499872  0.61663601
   0.33387441  0.26380545  0.96327650
   0.32566483  0.46671859  0.30360577
   0.33355140  0.46027383  0.63056742
   0.33529341  0.46446902  0.95953545
   0.33501703  0.66886327  0.28936547
   0.33323129  0.65349747  0.62304685
   0.33683708  0.66664323  0.96349964
   0.33570491  0.86846069  0.28390841
   0.33277911  0.85904695  0.62251611
   0.32884160  0.85926710  0.95756917
   0.53450989  0.07131142  0.29139498
   0.53374632  0.06576070  0.62245950
   0.53449453  0.05961655  0.95499753
   0.54024249  0.27208358  0.28633408
   0.53862934  0.26441329  0.62510321
   0.53861725  0.26945415  0.95829497
   0.52791527  0.47870207  0.29447172
   0.53171746  0.46645195  0.61623564
   0.52684739  0.46166777  0.96387422
   0.54085531  0.68961582  0.29193428
   0.53020654  0.65563830  0.62312185
   0.53430037  0.66231571  0.95619971
   0.53378762  0.87397278  0.29579418
   0.53742666  0.86959847  0.63224316
   0.53410804  0.86067629  0.96176915
   0.73684382  0.07120441  0.28703581
   0.73410952  0.06847339  0.62913805
   0.73222464  0.06031010  0.95768387
   0.72466251  0.26330466  0.29454110
   0.74008821  0.26923007  0.62643209
   0.73654365  0.26353695  0.96104344
   0.72939753  0.46808798  0.29226594
   0.73432247  0.46513156  0.61937520
   0.72939434  0.46272624  0.95330737
   0.73817171  0.67467317  0.28966268
   0.72635420  0.65615115  0.62248537
   0.72597910  0.65701744  0.95593267
   0.74186936  0.87428781  0.29230638
   0.72889679  0.86137521  0.62775256
   0.73799122  0.85982185  0.95556965
   0.93779029  0.06603713  0.28882544
   0.93246347  0.06683176  0.62639750
   0.93215101  0.06651550  0.95481415
   0.93446688  0.26531585  0.29621637
   0.93811774  0.26428094  0.62835876
   0.93329783  0.26559324  0.96163879
   0.92634918  0.46398766  0.29009079
   0.93495521  0.46292311  0.62734500
   0.93719940  0.46910819  0.96578708
   0.92850178  0.66013675  0.29210760
   0.93762627  0.66545822  0.62678680
   0.92649132  0.66206668  0.95365334
   0.94599064  0.86679068  0.29193239
   0.92740918  0.86095626  0.63133842
   0.93294360  0.85931864  0.95676870
 
 position of ions in cartesian coordinates  (Angst):
   1.59402565  0.87201131  5.12380872
   1.64602666  0.90091886 10.39521062
   1.58842332  0.95395434 15.66029309
   3.18742161  3.73593891  5.31142204
   3.17345665  3.58550443 10.45379563
   3.20922823  3.67964786 15.72224679
   4.70654823  6.51132058  5.31769516
   4.76238744  6.45475799 10.51889669
   4.94491941  6.50849540 15.69600371
   6.40997672  9.14105893  5.05458850
   6.50804484  9.18514854 10.46562098
   6.28271391  9.40171927  0.06595809
   8.13504728 11.92969535  5.28361274
   8.00273639 12.04581814 10.53134760
   8.04807700 12.04144598 15.68988277
   3.34799897 -1.85091486  5.20998361
   3.22700896 -1.86998679 10.54116001
   3.12062351 -1.96597489 15.66566434
   4.66264500  0.89638494  4.96059931
   4.78559733  0.76492745 10.41654611
   4.81385011  0.94345011 15.69591383
   6.49300549  3.88748366  5.17846262
   6.14318601  3.56077511 10.68970378
   6.43333328  3.59029575  0.04142097
   8.11457418  6.53147859  5.17346989
   7.99510993  6.39550569 10.47898718
   7.92825219  6.44584094 15.70898119
   9.72964610  9.23649953  5.16669608
   9.58208985  9.19423217 10.48833258
   9.66863221  9.24447169  0.01747889
   4.94322517 -4.55654570  5.11187339
   4.82500761 -4.64911245 10.37523697
   4.90759151 -4.76326598 15.67745641
   6.31309705  1.85683007  6.90183704
   6.40184194 -1.90962400 10.32127131
   6.39806069 -1.90112833  0.07088376
   8.29623253  1.18616422  5.01778917
   8.01362377  0.73072143 10.66537528
   8.00825254  0.93036711  0.06684174
   9.71215344  3.88510093  5.33637931
   9.69025312  3.65426992 10.51519251
   9.64100017  3.60458542 15.67972444
  11.35487104  6.61677115  5.20079493
  11.21533995  6.51105548 10.49023580
  11.17198325  6.43831866 15.68437501
   6.37708772 -7.44753700  5.25702170
   6.43610694 -7.40749665 10.43209071
   6.44867767 -7.51129517 15.68730943
   8.03047403 -4.57806430  5.27571302
   8.13201199 -4.72178911 10.44464489
   8.05438904 -4.71178943 15.69916355
   9.61441060 -1.73748828  5.10722452
   9.56028307 -1.92499893 10.45348427
   9.57611027 -1.93610504  0.01094531
  11.37451581  0.93837964  5.20581911
  11.17299896  0.80303045 10.46022220
  11.21181290  0.86045446 15.67046383
  12.86618258  3.74739957  5.13436647
  12.92971624  3.74398929 10.65219100
  12.88443808  3.54657218 15.67410781
   8.02638910-10.28628352  5.24052234
   8.05046324-10.23215132 10.44652873
   8.01179291-10.16903415 15.70739016
   9.55354144 -7.42189823  5.07591763
   9.70530035 -7.56375838 10.51865877
   9.68298825 -7.49566045  0.14198534
  11.13198807 -4.61915839  5.33085091
  11.20119807 -4.69224378 10.38656608
  11.17457967 -4.60681758 15.67711904
  12.95215507 -1.97426836  5.29342052
  12.67113910 -1.89430382 10.45013567
  12.71766350 -1.82970888 15.66643997
  14.54400560  0.79658469  5.26341646
  14.38963489  0.98207090 10.51381229
  14.56308051  0.83873629 15.67642847
   1.59918388 -1.06226611  2.50664384
   1.59460566 -0.95200121  7.86619679
   1.63951927 -0.86388391 13.09208496
   3.15361290  1.80923540  2.59003970
   3.20173712  1.85392236  7.78908774
   3.17901466  1.91113498 13.02029539
   4.77374945  4.64678108  2.66041802
   4.79985090  4.56469548  7.88173660
   4.81279152  4.64803192 13.14049278
   6.37600262  7.40488532  2.62528982
   6.34364519  7.46800936  7.85834517
   6.50812518  7.44810623 13.04990012
   8.07569638 10.19762802  2.61580771
   8.13859892 10.13285621  7.90591334
   8.12220936 10.15299768 13.28504988
   3.34846900 -3.79433910  2.57610531
   3.28626334 -3.71909492  7.85626014
   3.29418576 -3.71675729 12.97275883
   4.87067940 -0.97400450  2.64285317
   4.78644299 -0.91801733  7.75465942
   4.89857748 -0.92378464 13.21510545
   6.39172934  1.90721947  2.67016618
   7.74777704  2.66633058  8.77605789
   6.43442819  1.74453752 13.16762872
   8.10768420  4.69148364  2.56650160
   8.07147836  4.80847847  7.79558582
   7.99314220  4.56107432 13.17306771
   9.58419578  7.49101755  2.51247215
   9.67984889  7.44503990  7.83654799
   9.64263117  7.39793830 13.08273895
   4.78938263 -6.63236608  2.64384903
   4.87203274 -6.52179459  7.79501344
   4.82834366 -6.54390262 13.03360648
   6.52594714 -3.74286047  2.65308637
   6.35606472 -3.64023079  7.64022831
   6.50788490 -3.82498041 13.04362264
   8.00365033 -0.83418395  2.69608530
   8.04114663 -0.79011407  7.58301868
   7.87868954 -0.95583060 13.23050796
   9.82632688  1.96800532  2.57286352
   9.97842486  1.91400299  7.75037973
   9.70289775  1.81332306 13.07228901
  11.29023719  4.63778334  2.64824459
  11.33703665  4.65945312  7.95367356
  11.21018582  4.62041552 13.19631761
   6.44556983 -9.24373431  2.52041622
   6.39536911 -9.34481705  7.88461196
   6.44325246 -9.30182323 13.15836863
   7.99884645 -6.50347558  2.70425705
   8.09139926 -6.55200707  7.90043614
   8.07983544 -6.50057753 13.14397051
   9.57485425 -3.73253164  2.56670332
   9.52606399 -3.64865728  7.69946339
   9.75267315 -3.70612654 12.99220627
  11.38452630 -0.95717159  2.53844125
  11.15921289 -0.91726984  7.83130954
  11.12702330 -0.98184988 13.07292706
  12.99491120  1.75060694  2.61609901
  12.90292195  1.77065638  7.90035521
  12.86330708  1.70924908 13.10945711
   8.02317764-12.10613369  2.53080853
   8.07899300-12.11543054  7.85443180
   8.06615981-12.03540210 13.03852678
   9.62439666 -9.44202148  2.71255756
   9.62375349 -9.29353355  7.93380236
   9.67173497 -9.31857533 13.14502675
  11.18813360 -6.51345031  2.60744421
  11.16920967 -6.55819392  7.92824570
  11.35638723 -6.52644128 13.23930351
  12.79161143 -3.71900337  2.63419198
  12.90107359 -3.81471916  7.87585109
  12.85330817 -3.70429250 13.03851299
  14.52572111 -1.04929037  2.58928727
  14.47470515 -1.11516350  7.97849438
  14.50182307 -1.03314415 13.07226516
   1.58740481  0.90004932  1.92448198
   1.59769532  0.90248533  7.19130865
   1.62160339  0.97647306 12.36648791
   3.20807153  3.65779585  2.01255828
   3.21612459  3.73676414  7.24839914
   3.24753489  3.77211075 12.40372561
   4.83037504  6.45287812  2.00550040
   4.76489550  6.50187909  7.26631832
   4.86128181  6.48900066 12.52039558
   6.39823654  9.26454672  2.00471666
   6.50219253  9.27345274  7.13654597
   6.47747582  9.31161344 12.47059414
   8.03470258 11.98901747  1.94187039
   8.02978455 11.98931840  7.24924242
   8.11983400 11.99841124 12.50259345
   3.23728505 -1.95494691  1.90059981
   3.23081590 -1.93234802  7.13750318
   3.27675381 -1.81739045 12.52441155
   4.86071641  0.94644594  1.90648140
   4.71393189  0.96157907  7.02404884
   4.82474543  0.92829599 12.45285000
   6.39457269  3.71281371  1.99042163
   6.53505177  3.93273696  7.19648050
   6.38543972  3.66582354 12.56131509
   8.00573313  6.53424174  1.93992013
   8.00651780  6.60848780  7.16548320
   8.05624618  6.35747858 12.42687161
   9.71388600  9.33244694  1.96026015
   9.74740528  9.24782566  7.20004050
   9.67425027  9.24124148 12.44501093
   4.95855380 -4.77296414  1.97282210
   4.82304870 -4.66406780  7.11983580
   4.89180956 -4.74175426 12.38795460
   6.46814676 -1.91767762  1.96826700
   6.40103308 -1.82920937  7.19861293
   6.41072963 -1.87641560 12.36096091
   8.04092157  1.05638700  2.01654618
   8.03780483  1.12211116  7.15836996
   8.06022095  0.84398361 12.59249665
   9.65762301  3.69357289  1.99088945
   9.73174251  3.76304646  7.34936950
   9.59882749  3.66725953 12.41583516
  11.18114871  6.49671659  1.95555610
  11.24311886  6.46711707  7.18971052
  11.25532542  6.44389475 12.45752110
   6.43631869 -7.44527400  1.93004134
   6.41167871 -7.48820406  7.22735056
   6.43064927 -7.45989780 12.39897871
   8.06937926 -4.72902728  1.94724238
   7.95671527 -4.69097008  7.21733958
   8.13050413 -4.69577230 12.47230463
   9.65209855 -1.84238694  2.01074948
   9.63649432 -1.78411946  7.08273088
   9.51606321 -1.83404485 12.46840423
  11.34540140  0.93300783  1.86741042
  11.34322154  0.87007046  7.19485165
  11.25491554  0.86484447 12.45154144
  12.91820161  3.71018259  1.94458095
  12.84128230  3.62118445  7.15419726
  12.86593624  3.65092824 12.56319809
   8.02013657-10.24768572  1.99043911
   8.04739198-10.19558484  7.21676179
   8.08484564-10.17267423 12.41907578
   9.63993048 -7.52046843  2.06961135
   9.63164847 -7.44461900  7.16757063
   9.68856192 -7.44996074 12.51299772
  11.22121474 -4.70240526  1.90372825
  11.20859004 -4.67423706  7.29913219
  11.29547985 -4.67808588 12.36805998
  12.89349157 -1.93187849  1.86252735
  12.84380480 -1.91780699  7.25439790
  12.77818334 -1.87558454 12.44258286
  14.53663421  0.83171760  1.91918105
  14.53137367  0.79647817  7.28501170
  14.51536137  0.87502758 12.47200138
   1.56415143 -1.05046813  4.52254808
   1.54480953 -1.00570906  9.86455737
   1.57982839 -0.91515712 15.07487614
   3.14646575  1.90268500  4.55633882
   3.26612784  1.77261857  9.78467057
   3.20684113  1.84378358 14.95971290
   4.83276472  4.68235238  4.68891547
   4.76006646  4.62942089  9.88718283
   4.86514242  4.58283009 15.09698250
   6.36891994  7.28334605  4.60622573
   6.41320522  7.38894026  9.87644258
   6.46059386  7.52733308 15.02339269
   8.05869793 10.09581090  4.54373510
   8.04019300 10.21042818  9.81597496
   8.01954202 10.16479140 15.22699844
   3.27241644 -3.74316310  4.55262205
   3.17977074 -3.72850507  9.83645813
   3.25450689 -3.83937903 14.95359543
   4.83817059 -0.91683195  4.48871814
   4.82762432 -0.97350021  9.70246865
   4.81030268 -0.97676703 15.15668889
   6.37733391  1.96629773  4.77708950
   6.38893782  1.76651804  9.92167271
   6.43672193  1.80071561 15.09782530
   8.07952226  4.65383768  4.55302526
   7.94148150  4.46453087  9.80334006
   8.07630263  4.59751862 15.16019978
   9.69147654  7.42664996  4.46716103
   9.59216414  7.33620775  9.79498912
   9.56224556  7.39416583 15.06688660
   4.87582898 -6.45701942  4.58495864
   4.82500956 -6.52375265  9.79409855
   4.78158126 -6.61983252 15.02642331
   6.53783933 -3.73815487  4.50532779
   6.46312331 -3.82259185  9.83569594
   6.50359616 -3.75215331 15.07830685
   8.10155192 -0.68603710  4.63336960
   8.03356030 -0.90980733  9.69616897
   7.95585991 -0.90860995 15.16609369
   9.90319232  2.07372955  4.59344419
   9.54402678  1.74852540  9.80452010
   9.63071667  1.78454051 15.04533895
  11.33006789  4.74220207  4.65417776
  11.32415004  4.63049541  9.94803950
  11.22563237  4.55238136 15.13297123
   6.50341115 -9.27906024  4.51636918
   6.45942452 -9.27901455  9.89918225
   6.37855375 -9.36653589 15.06869146
   7.95145109 -6.43136167  4.63446115
   8.12329092 -6.56379636  9.85660516
   8.04894322 -6.59374737 15.12155266
   9.63771560 -3.64267501  4.59866266
   9.65355867 -3.75254161  9.74556829
   9.59453672 -3.71737359 14.99982924
  11.37099041 -0.88517642  4.55770163
  11.12680887 -0.97863772  9.79450540
  11.13076193 -0.96133256 15.04113711
  13.00730687  1.84591953  4.59929888
  12.79897526  1.84675565  9.87738198
  12.85966789  1.69832470 15.03542506
   8.07910018-12.15230042  4.54452799
   8.04262361-12.06696698  9.85606084
   8.03756330-12.06701994 15.02353780
   9.65620549 -9.32801315  4.66082076
   9.67725927 -9.39333312  9.88692034
   9.64902879 -9.30784966 15.13092017
  11.18984032 -6.44535362  4.56443766
  11.25053622 -6.58016205  9.87096932
  11.31837727 -6.52522592 15.19619143
  12.78582997 -3.74102947  4.59617117
  12.90209511 -3.79404397  9.86218623
  12.78518148 -3.68610010 15.00527291
  14.58979638 -1.10405580  4.59341430
  14.39328995 -0.92636131  9.93380366
  14.42465241 -1.02633989 15.05429144
 


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


 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   :     135941.15 KBytes
  max/ min on nodes  :       6966.53       4330.60


 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    68909. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7589. kBytes
   fftplans  :       5732. kBytes
   grid      :      15963. kBytes
   one-center:        105. kBytes
   wavefun   :       9520. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 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         1187 (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      0.0110: real time      0.0111


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


    POTLOK:  cpu time      0.1620: real time      0.1652
    SETDIJ:  cpu time      0.9890: real time      0.9941
     EDDAV:  cpu time      6.1947: real time      6.2551
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      7.3472: real time      7.4160

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8168789E+04  (-0.5376720E+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  =    -42593.42654925
  -Hartree energ DENC   =     -9473.45395973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.94438179
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.05195791
  eigenvalues    EBANDS =      4143.52042414
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8168.78901443 eV

  energy without entropy =     8168.84097235  energy(sigma->0) =     8168.81499339


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




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


     EDDAV:  cpu time      7.2511: real time      7.3222
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      7.2516: real time      7.3226

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.9271218E+04  (-0.8674730E+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  =    -42593.42654925
  -Hartree energ DENC   =     -9473.45395973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.94438179
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5127.74993998
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1102.42939177 eV

  energy without entropy =    -1102.42939177  energy(sigma->0) =    -1102.42939177


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




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


     EDDAV:  cpu time      7.1174: real time      7.1698
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.1180: real time      7.1704

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.9411168E+03  (-0.9258880E+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  =    -42593.42654925
  -Hartree energ DENC   =     -9473.45395973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.94438179
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6068.86678773
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2043.54623952 eV

  energy without entropy =    -2043.54623952  energy(sigma->0) =    -2043.54623952


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




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


     EDDAV:  cpu time      7.4219: real time      7.4771
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      7.4227: real time      7.4779

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.2725950E+02  (-0.2704750E+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  =    -42593.42654925
  -Hartree energ DENC   =     -9473.45395973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.94438179
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6096.12628683
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2070.80573862 eV

  energy without entropy =    -2070.80573862  energy(sigma->0) =    -2070.80573862


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




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


     EDDAV:  cpu time      7.3909: real time      7.4633
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1444: real time      0.1450
    MIXING:  cpu time      0.0082: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time      7.5442: real time      7.6328

 eigenvalue-minimisations  :  4384
 total energy-change (2. order) :-0.6705453E+00  (-0.6682827E+00)
 number of electron    1200.0000020 magnetization     140.3913962
 augmentation part       -0.3316499 magnetization     142.3658984

 Broyden mixing:
  rms(total) = 0.11941E+02    rms(broyden)= 0.11939E+02
  rms(prec ) = 0.13339E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =     -9473.45395973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.94438179
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6096.79683212
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2071.47628391 eV

  energy without entropy =    -2071.47628391  energy(sigma->0) =    -2071.47628391


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




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


    POTLOK:  cpu time      0.1513: real time      0.1524
    SETDIJ:  cpu time      0.9824: real time      0.9849
    EDDIAG:  cpu time      0.7513: real time      0.7583
  RMM-DIIS:  cpu time      3.4060: real time      3.4343
    ORTHCH:  cpu time      0.1688: real time      0.1698
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1359: real time      0.1366
    MIXING:  cpu time      0.0033: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      5.6008: real time      5.6430

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3139295E+03  (-0.1096776E+03)
 number of electron    1200.0000015 magnetization     106.9248784
 augmentation part      -25.9237702 magnetization     103.4481851

 Broyden mixing:
  rms(total) = 0.49935E+01    rms(broyden)= 0.49919E+01
  rms(prec ) = 0.51368E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0437
  1.0437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11700.03158587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       280.08276494
  PAW double counting   =     67500.76217569   -64178.04134273
  entropy T*S    EENTRO =        -0.00009327
  eigenvalues    EBANDS =     -3698.50246220
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1757.54682378 eV

  energy without entropy =    -1757.54673051  energy(sigma->0) =    -1757.54677714


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




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


    POTLOK:  cpu time      0.1656: real time      0.1671
    SETDIJ:  cpu time      0.9878: real time      0.9904
    EDDIAG:  cpu time      0.9550: real time      0.9603
  RMM-DIIS:  cpu time      3.4582: real time      3.4835
    ORTHCH:  cpu time      0.1658: real time      0.1669
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8750: real time      5.9113

 eigenvalue-minimisations  :  3397
 total energy-change (2. order) :-0.2333782E+02  (-0.1974891E+02)
 number of electron    1200.0000012 magnetization      72.0268979
 augmentation part      -32.0648967 magnetization      69.7157358

 Broyden mixing:
  rms(total) = 0.32520E+01    rms(broyden)= 0.32510E+01
  rms(prec ) = 0.33338E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1310
  1.1310  1.1310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11985.18030852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       301.07216869
  PAW double counting   =     92463.18467413   -89163.47543083
  entropy T*S    EENTRO =        -0.02451290
  eigenvalues    EBANDS =     -3434.64495176
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1780.88464154 eV

  energy without entropy =    -1780.86012864  energy(sigma->0) =    -1780.87238509


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




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


    POTLOK:  cpu time      0.1455: real time      0.1464
    SETDIJ:  cpu time      0.9848: real time      0.9873
    EDDIAG:  cpu time      0.7379: real time      0.7430
  RMM-DIIS:  cpu time      3.4897: real time      3.5205
    ORTHCH:  cpu time      0.1596: real time      0.1606
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1369: real time      0.1375
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6585: real time      5.6993

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.9054089E+01  (-0.2500740E+01)
 number of electron    1200.0000014 magnetization      42.5660801
 augmentation part      -31.9998457 magnetization      41.0297592

 Broyden mixing:
  rms(total) = 0.19045E+01    rms(broyden)= 0.19034E+01
  rms(prec ) = 0.20430E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3546
  2.2603  1.1360  0.6675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11831.57089210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.78526283
  PAW double counting   =    113063.55838397  -109779.22879735
  entropy T*S    EENTRO =        -0.01373047
  eigenvalues    EBANDS =     -3570.65267689
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1789.93873037 eV

  energy without entropy =    -1789.92499990  energy(sigma->0) =    -1789.93186513


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




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


    POTLOK:  cpu time      0.1645: real time      0.1673
    SETDIJ:  cpu time      0.9848: real time      0.9876
    EDDIAG:  cpu time      0.7377: real time      0.7426
  RMM-DIIS:  cpu time      3.4166: real time      3.4436
    ORTHCH:  cpu time      0.1753: real time      0.1764
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1437: real time      0.1443
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      5.6276: real time      5.6668

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) :-0.5182374E+01  (-0.1077966E+01)
 number of electron    1200.0000012 magnetization      33.1464650
 augmentation part      -30.9158096 magnetization      31.8910704

 Broyden mixing:
  rms(total) = 0.95874E+00    rms(broyden)= 0.95737E+00
  rms(prec ) = 0.10100E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2090
  2.4861  1.1027  0.6236  0.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11763.91703081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.21627769
  PAW double counting   =    128171.47122812  -124898.52532381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3626.54997555
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1795.12110471 eV

  energy without entropy =    -1795.12110471  energy(sigma->0) =    -1795.12110471


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




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


    POTLOK:  cpu time      0.1501: real time      0.1512
    SETDIJ:  cpu time      0.9816: real time      0.9842
    EDDIAG:  cpu time      0.7351: real time      0.7398
  RMM-DIIS:  cpu time      3.4660: real time      3.4978
    ORTHCH:  cpu time      0.1626: real time      0.1635
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1397: real time      0.1403
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.6395: real time      5.6813

 eigenvalue-minimisations  :  3434
 total energy-change (2. order) :-0.2224874E+01  (-0.3437513E+00)
 number of electron    1200.0000012 magnetization      20.0364170
 augmentation part      -31.4005108 magnetization      18.9880206

 Broyden mixing:
  rms(total) = 0.65821E+00    rms(broyden)= 0.65811E+00
  rms(prec ) = 0.68845E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2208
  2.5684  1.0685  0.9144  0.9144  0.6385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11813.04197902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.45349861
  PAW double counting   =    130109.84483874  -126838.70751833
  entropy T*S    EENTRO =        -0.00007774
  eigenvalues    EBANDS =     -3581.07846061
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.34597870 eV

  energy without entropy =    -1797.34590097  energy(sigma->0) =    -1797.34593983


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




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


    POTLOK:  cpu time      0.1937: real time      0.1959
    SETDIJ:  cpu time      0.9839: real time      0.9863
    EDDIAG:  cpu time      0.7745: real time      0.7791
  RMM-DIIS:  cpu time      4.1422: real time      4.1737
    ORTHCH:  cpu time      0.1664: real time      0.1673
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1342: real time      0.1348
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.3992: real time      6.4414

 eigenvalue-minimisations  :  3411
 total energy-change (2. order) :-0.1710525E+01  (-0.3260279E+00)
 number of electron    1200.0000013 magnetization      10.3898911
 augmentation part      -32.3182574 magnetization       9.0960032

 Broyden mixing:
  rms(total) = 0.41714E+00    rms(broyden)= 0.41660E+00
  rms(prec ) = 0.44289E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2964
  2.7453  1.7350  1.0089  1.0089  0.6402  0.6402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11868.50212656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.85047764
  PAW double counting   =    129357.69179033  -126086.48735208
  entropy T*S    EENTRO =        -0.03114165
  eigenvalues    EBANDS =     -3530.76187066
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.05650333 eV

  energy without entropy =    -1799.02536168  energy(sigma->0) =    -1799.04093250


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




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


    POTLOK:  cpu time      0.1456: real time      0.1465
    SETDIJ:  cpu time      0.9794: real time      0.9819
    EDDIAG:  cpu time      0.7410: real time      0.7456
  RMM-DIIS:  cpu time      3.6335: real time      3.6652
    ORTHCH:  cpu time      0.1588: real time      0.1596
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1359: real time      0.1365
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7986: real time      5.8398

 eigenvalue-minimisations  :  3566
 total energy-change (2. order) :-0.7226929E+00  (-0.1129773E+00)
 number of electron    1200.0000012 magnetization       1.9135377
 augmentation part      -32.3384370 magnetization       1.3853805

 Broyden mixing:
  rms(total) = 0.25602E+00    rms(broyden)= 0.25577E+00
  rms(prec ) = 0.27082E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4814
  4.0776  2.3736  0.9691  0.8792  0.8792  0.5956  0.5956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11856.45215740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.30361706
  PAW double counting   =    128349.08879599  -125077.10469004
  entropy T*S    EENTRO =        -0.01154851
  eigenvalues    EBANDS =     -3542.78693299
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.77919623 eV

  energy without entropy =    -1799.76764772  energy(sigma->0) =    -1799.77342198


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




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


    POTLOK:  cpu time      0.1435: real time      0.1444
    SETDIJ:  cpu time      0.9933: real time      0.9958
    EDDIAG:  cpu time      0.7356: real time      0.7404
  RMM-DIIS:  cpu time      3.5401: real time      3.5714
    ORTHCH:  cpu time      0.1582: real time      0.1592
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1390: real time      0.1395
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7148: real time      5.7558

 eigenvalue-minimisations  :  3403
 total energy-change (2. order) :-0.2309497E+00  (-0.4493459E-01)
 number of electron    1200.0000013 magnetization       1.8926390
 augmentation part      -32.4363633 magnetization       0.8129083

 Broyden mixing:
  rms(total) = 0.31135E+00    rms(broyden)= 0.30933E+00
  rms(prec ) = 0.39205E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3301
  4.0997  2.3809  0.9549  0.8395  0.8395  0.7072  0.6110  0.2078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11844.77258428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.08238399
  PAW double counting   =    127553.53003218  -124280.96198521
  entropy T*S    EENTRO =        -0.03255660
  eigenvalues    EBANDS =     -3554.03915567
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.01014594 eV

  energy without entropy =    -1799.97758934  energy(sigma->0) =    -1799.99386764


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




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


    POTLOK:  cpu time      0.1467: real time      0.1477
    SETDIJ:  cpu time      0.9871: real time      0.9896
    EDDIAG:  cpu time      0.7379: real time      0.7427
  RMM-DIIS:  cpu time      3.6090: real time      3.6436
    ORTHCH:  cpu time      0.1594: real time      0.1604
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1363: real time      0.1369
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.7816: real time      5.8261

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) : 0.3660897E-01  (-0.1206152E-01)
 number of electron    1200.0000013 magnetization       1.1615089
 augmentation part      -32.3525970 magnetization       0.4625865

 Broyden mixing:
  rms(total) = 0.14620E+00    rms(broyden)= 0.14602E+00
  rms(prec ) = 0.19388E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3085
  4.2182  2.3730  1.0282  1.0282  0.9204  0.6368  0.6368  0.5971  0.3375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11844.09562115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.99383966
  PAW double counting   =    127531.22946790  -124258.63068276
  entropy T*S    EENTRO =        -0.03164643
  eigenvalues    EBANDS =     -3554.62261384
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.97353697 eV

  energy without entropy =    -1799.94189054  energy(sigma->0) =    -1799.95771375


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




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


    POTLOK:  cpu time      0.1709: real time      0.1744
    SETDIJ:  cpu time      0.9869: real time      0.9899
    EDDIAG:  cpu time      0.7330: real time      0.7381
  RMM-DIIS:  cpu time      3.4295: real time      3.4578
    ORTHCH:  cpu time      0.1638: real time      0.1649
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1412: real time      0.1419
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      5.6307: real time      5.6723

 eigenvalue-minimisations  :  3388
 total energy-change (2. order) :-0.3200211E-01  (-0.7750823E-02)
 number of electron    1200.0000012 magnetization       0.6227259
 augmentation part      -32.1106111 magnetization       0.5733657

 Broyden mixing:
  rms(total) = 0.16001E+00    rms(broyden)= 0.15747E+00
  rms(prec ) = 0.17664E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2553
  4.3554  2.3683  1.0812  1.0194  1.0194  0.5251  0.5251  0.6235  0.5178  0.5178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11835.59599349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.23465121
  PAW double counting   =    127553.45505465  -124280.79435267
  entropy T*S    EENTRO =        -0.00062337
  eigenvalues    EBANDS =     -3562.48799505
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.00553907 eV

  energy without entropy =    -1800.00491570  energy(sigma->0) =    -1800.00522739


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




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


    POTLOK:  cpu time      0.1479: real time      0.1489
    SETDIJ:  cpu time      0.9875: real time      1.0073
    EDDIAG:  cpu time      0.7404: real time      0.7456
  RMM-DIIS:  cpu time      3.4567: real time      3.4894
    ORTHCH:  cpu time      0.1610: real time      0.1619
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1391: real time      0.1398
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      5.6376: real time      5.6979

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) :-0.1047317E-01  (-0.2955309E-02)
 number of electron    1200.0000012 magnetization       0.2715104
 augmentation part      -32.1055226 magnetization       0.2334176

 Broyden mixing:
  rms(total) = 0.10661E+00    rms(broyden)= 0.10642E+00
  rms(prec ) = 0.12427E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2773
  4.5077  2.3796  1.1249  1.1249  1.1192  0.8494  0.7000  0.7000  0.5875  0.5282
  0.4290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11836.99639478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.31309792
  PAW double counting   =    127560.50426646  -124287.85279369
  entropy T*S    EENTRO =        -0.00107986
  eigenvalues    EBANDS =     -3561.16682795
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.01601224 eV

  energy without entropy =    -1800.01493238  energy(sigma->0) =    -1800.01547231


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




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


    POTLOK:  cpu time      0.1442: real time      0.1453
    SETDIJ:  cpu time      0.9860: real time      0.9890
    EDDIAG:  cpu time      0.7479: real time      0.7532
  RMM-DIIS:  cpu time      3.4792: real time      3.5106
    ORTHCH:  cpu time      0.1623: real time      0.1634
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1372: real time      0.1378
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.6616: real time      5.7043

 eigenvalue-minimisations  :  3361
 total energy-change (2. order) : 0.6654398E-02  (-0.2582407E-02)
 number of electron    1200.0000012 magnetization       0.1878026
 augmentation part      -32.1263108 magnetization       0.1299279

 Broyden mixing:
  rms(total) = 0.50428E-01    rms(broyden)= 0.50388E-01
  rms(prec ) = 0.58809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2448
  4.5328  2.3794  1.0735  1.0735  1.1449  0.9443  0.9443  0.5637  0.5637  0.6620
  0.6236  0.4324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11837.50484063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.31744354
  PAW double counting   =    127508.52697722  -124235.83896544
  entropy T*S    EENTRO =        -0.00570410
  eigenvalues    EBANDS =     -3560.68798808
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.00935784 eV

  energy without entropy =    -1800.00365374  energy(sigma->0) =    -1800.00650579


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




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


    POTLOK:  cpu time      0.1670: real time      0.1686
    SETDIJ:  cpu time      0.9861: real time      0.9887
    EDDIAG:  cpu time      0.7340: real time      0.7385
  RMM-DIIS:  cpu time      3.4676: real time      3.4940
    ORTHCH:  cpu time      0.2234: real time      0.2245
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.1417: real time      0.1423
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      5.7271: real time      5.7639

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5325780E-04  (-0.4375945E-03)
 number of electron    1200.0000012 magnetization       0.1221718
 augmentation part      -32.1169633 magnetization       0.0664750

 Broyden mixing:
  rms(total) = 0.37884E-01    rms(broyden)= 0.37877E-01
  rms(prec ) = 0.44089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2788
  4.5627  2.4001  1.3869  1.3869  1.1285  1.0952  1.0952  0.6342  0.6342  0.7425
  0.5606  0.5606  0.4366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11836.22504293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.19762711
  PAW double counting   =    127498.62962236  -124225.92508302
  entropy T*S    EENTRO =        -0.00720072
  eigenvalues    EBANDS =     -3561.86294703
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.00930459 eV

  energy without entropy =    -1800.00210386  energy(sigma->0) =    -1800.00570422


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




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


    POTLOK:  cpu time      0.1468: real time      0.1477
    SETDIJ:  cpu time      0.9858: real time      0.9884
    EDDIAG:  cpu time      0.7459: real time      0.7505
  RMM-DIIS:  cpu time      3.1524: real time      3.1786
    ORTHCH:  cpu time      0.1732: real time      0.1742
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1391: real time      0.1397
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      5.3482: real time      5.3842

 eigenvalue-minimisations  :  3087
 total energy-change (2. order) : 0.4036481E-03  (-0.2598413E-03)
 number of electron    1200.0000012 magnetization       0.0762002
 augmentation part      -32.1170427 magnetization       0.0224554

 Broyden mixing:
  rms(total) = 0.21937E-01    rms(broyden)= 0.21925E-01
  rms(prec ) = 0.25702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2869
  4.5899  2.3901  1.8447  1.2859  1.2859  1.0535  1.0535  1.0007  0.6414  0.6414
  0.6582  0.5670  0.5670  0.4377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11835.74819117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.13932945
  PAW double counting   =    127490.86817469  -124218.15193284
  entropy T*S    EENTRO =        -0.00801798
  eigenvalues    EBANDS =     -3562.29198275
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.00890094 eV

  energy without entropy =    -1800.00088296  energy(sigma->0) =    -1800.00489195


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1673: real time      0.1703
    SETDIJ:  cpu time      0.9868: real time      0.9893
    EDDIAG:  cpu time      0.7396: real time      0.7442
  RMM-DIIS:  cpu time      3.0026: real time      3.0233
    ORTHCH:  cpu time      0.1592: real time      0.1601
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.0567: real time      5.0884

 eigenvalue-minimisations  :  2893
 total energy-change (2. order) :-0.3378122E-04  (-0.1871421E-03)
 number of electron    1200.0000012 magnetization       0.0762002
 augmentation part      -32.1170427 magnetization       0.0224554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42593.42654925
  -Hartree energ DENC   =    -11835.89777321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.14069338
  PAW double counting   =    127496.60891742  -124223.89278940
  entropy T*S    EENTRO =        -0.01005316
  eigenvalues    EBANDS =     -3562.14164940
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1800.00893472 eV

  energy without entropy =    -1799.99888155  energy(sigma->0) =    -1800.00390814


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.0653       2 -13.2901       3 -13.2013       4 -13.3090       5 -13.4387
       6 -13.3289       7 -13.1764       8 -13.4072       9 -13.2488      10 -13.1981
      11 -13.1697      12 -13.2633      13 -12.7830      14 -13.1453      15 -13.1728
      16 -12.4043      17 -13.2869      18 -13.0028      19 -12.8947      20 -13.3697
      21 -13.1401      22 -13.6666      23 -13.8852      24 -13.3314      25 -13.4843
      26 -13.8685      27 -13.2384      28 -13.0063      29 -13.3717      30 -13.0735
      31 -12.2728      32 -12.7724      33 -12.9174      34 -14.3050      35 -12.8999
      36 -12.7107      37 -13.3765      38 -13.6116      39 -13.1567      40 -13.7910
      41 -13.9275      42 -13.3002      43 -13.1511      44 -13.3141      45 -13.1470
      46 -12.9627      47 -13.0178      48 -13.1145      49 -12.2253      50 -12.9343
      51 -12.9292      52 -12.4625      53 -13.2087      54 -13.0733      55 -13.3029
      56 -13.8118      57 -13.1227      58 -13.2288      59 -13.3413      60 -13.3551
      61 -13.1515      62 -13.0916      63 -13.3624      64 -13.1094      65 -13.1942
      66 -13.2236      67 -12.9192      68 -13.1039      69 -13.0427      70 -12.8566
      71 -13.2729      72 -13.1374      73 -13.1544      74 -13.1719      75 -13.2689
      76 -12.9650      77 -13.1769      78 -13.2732      79 -13.0737      80 -13.3060
      81 -13.1887      82 -13.1846      83 -13.7369      84 -13.2177      85 -13.0976
      86 -13.2919      87 -13.2589      88 -13.0377      89 -12.9782      90 -13.2421
      91 -12.7133      92 -12.8416      93 -13.1087      94 -12.4068      95 -12.6303
      96 -13.0375      97 -13.4173      98 -15.4537      99 -13.3696     100 -13.4911
     101 -14.2199     102 -13.4971     103 -13.0517     104 -13.1758     105 -13.2837
     106 -12.9442     107 -12.9904     108 -12.8772     109 -12.1132     110 -12.3431
     111 -13.0599     112 -12.6457     113 -12.9615     114 -13.0699     115 -13.3278
     116 -14.4533     117 -13.4548     118 -13.3588     119 -13.4787     120 -13.4086
     121 -12.9054     122 -13.2523     123 -13.2077     124 -12.9773     125 -13.0258
     126 -13.0127     127 -12.8659     128 -13.1675     129 -13.0858     130 -13.0768
     131 -13.3476     132 -13.2038     133 -13.2855     134 -13.3842     135 -13.2106
     136 -13.1127     137 -13.1195     138 -13.2338     139 -13.1794     140 -13.3590
     141 -13.1667     142 -12.9785     143 -13.0576     144 -13.2220     145 -13.1176
     146 -13.0052     147 -13.0376     148 -13.1903     149 -12.9505     150 -13.2447
     151 -64.4529     152 -64.5558     153 -64.6633     154 -64.5342     155 -64.9341
     156 -64.6930     157 -64.3626     158 -64.5994     159 -64.6459     160 -64.5067
     161 -64.3078     162 -64.4216     163 -64.4780     164 -64.3454     165 -64.4945
     166 -64.0457     167 -64.2344     168 -64.5623     169 -64.3542     170 -64.6545
     171 -64.5486     172 -64.5980     173 -65.7338     174 -64.8736     175 -64.6979
     176 -64.8930     177 -64.8879     178 -64.4171     179 -64.3701     180 -64.6222
     181 -63.9375     182 -64.0895     183 -64.3065     184 -63.9445     185 -62.9296
     186 -64.3083     187 -64.4213     188 -65.4302     189 -64.8860     190 -64.7052
     191 -65.6270     192 -64.9136     193 -64.4148     194 -64.5357     195 -64.5703
     196 -64.3901     197 -64.4417     198 -64.2961     199 -64.1843     200 -64.1761
     201 -64.3642     202 -64.1765     203 -64.4786     204 -64.5428     205 -64.5982
     206 -65.3997     207 -64.9130     208 -64.4575     209 -64.5784     210 -64.5674
     211 -64.5959     212 -64.5647     213 -64.5388     214 -64.4539     215 -64.3689
     216 -64.2484     217 -64.2799     218 -64.3694     219 -64.4788     220 -64.6411
     221 -64.3024     222 -64.5081     223 -64.6636     224 -64.3373     225 -64.5131
     226 -63.9921     227 -64.5554     228 -64.6416     229 -64.5956     230 -64.9372
     231 -64.6284     232 -64.6875     233 -65.0030     234 -64.5848     235 -64.6062
     236 -64.8943     237 -64.5816     238 -64.3839     239 -64.6145     240 -64.5958
     241 -63.9681     242 -64.4677     243 -64.2456     244 -63.0870     245 -64.5689
     246 -64.3194     247 -65.0902     248 -65.0836     249 -64.7695     250 -65.1158
     251 -65.6323     252 -64.8412     253 -64.6134     254 -64.9523     255 -64.4559
     256 -64.4045     257 -64.3947     258 -64.2789     259 -62.6386     260 -63.8333
     261 -64.2786     262 -63.1567     263 -64.2444     264 -64.3919     265 -64.9175
     266 -65.5288     267 -64.7299     268 -64.7717     269 -64.8470     270 -64.6784
     271 -64.3576     272 -64.6344     273 -64.8118     274 -64.2543     275 -64.4757
     276 -64.4891     277 -64.0864     278 -64.5157     279 -64.4970     280 -64.0999
     281 -65.0008     282 -64.6193     283 -64.5688     284 -64.7793     285 -64.5929
     286 -64.4223     287 -64.4948     288 -64.6414     289 -64.6014     290 -64.8654
     291 -64.7093     292 -64.4209     293 -64.6576     294 -64.5164     295 -64.3894
     296 -64.3426     297 -64.5303     298 -64.2694     299 -64.3388     300 -64.4616
 
 
 
 E-fermi :   4.1859     XC(G=0): -10.7307     alpha+bet :-10.7496

 Fermi energy:         4.1859082027

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4993      1.00000
      2     -12.9151      1.00000
      3     -12.8578      1.00000
      4     -12.7706      1.00000
      5     -12.6586      1.00000
      6     -12.6035      1.00000
      7     -12.4805      1.00000
      8     -12.4352      1.00000
      9     -12.3917      1.00000
     10     -12.3517      1.00000
     11     -12.2981      1.00000
     12     -12.2692      1.00000
     13     -12.2633      1.00000
     14     -12.1908      1.00000
     15     -12.1829      1.00000
     16     -12.1266      1.00000
     17     -12.0334      1.00000
     18     -12.0097      1.00000
     19     -11.9671      1.00000
     20     -11.9126      1.00000
     21     -11.8899      1.00000
     22     -11.8316      1.00000
     23     -11.8173      1.00000
     24     -11.7829      1.00000
     25     -11.7419      1.00000
     26     -11.6982      1.00000
     27     -11.6303      1.00000
     28     -11.6084      1.00000
     29     -11.5856      1.00000
     30     -11.5235      1.00000
     31     -11.5013      1.00000
     32     -11.4819      1.00000
     33     -11.4787      1.00000
     34     -11.4303      1.00000
     35     -11.4197      1.00000
     36     -11.3575      1.00000
     37     -11.3410      1.00000
     38     -11.3224      1.00000
     39     -11.3172      1.00000
     40     -11.2964      1.00000
     41     -11.2919      1.00000
     42     -11.2797      1.00000
     43     -11.2781      1.00000
     44     -11.2473      1.00000
     45     -11.2273      1.00000
     46     -11.2196      1.00000
     47     -11.2063      1.00000
     48     -11.1908      1.00000
     49     -11.1808      1.00000
     50     -11.1634      1.00000
     51     -11.1402      1.00000
     52     -11.1151      1.00000
     53     -11.1000      1.00000
     54     -11.0823      1.00000
     55     -11.0635      1.00000
     56     -11.0538      1.00000
     57     -11.0324      1.00000
     58     -11.0178      1.00000
     59     -10.9942      1.00000
     60     -10.9935      1.00000
     61     -10.9655      1.00000
     62     -10.9423      1.00000
     63     -10.9341      1.00000
     64     -10.9188      1.00000
     65     -10.9095      1.00000
     66     -10.8929      1.00000
     67     -10.8740      1.00000
     68     -10.8597      1.00000
     69     -10.8425      1.00000
     70     -10.8201      1.00000
     71     -10.7995      1.00000
     72     -10.7733      1.00000
     73     -10.7712      1.00000
     74     -10.7409      1.00000
     75     -10.7221      1.00000
     76     -10.7037      1.00000
     77     -10.6873      1.00000
     78     -10.6768      1.00000
     79     -10.6487      1.00000
     80     -10.6375      1.00000
     81     -10.6282      1.00000
     82     -10.6118      1.00000
     83     -10.5921      1.00000
     84     -10.5601      1.00000
     85     -10.5539      1.00000
     86     -10.5418      1.00000
     87     -10.5233      1.00000
     88     -10.5212      1.00000
     89     -10.5086      1.00000
     90     -10.4908      1.00000
     91     -10.4812      1.00000
     92     -10.4662      1.00000
     93     -10.4650      1.00000
     94     -10.4428      1.00000
     95     -10.4394      1.00000
     96     -10.4318      1.00000
     97     -10.4203      1.00000
     98     -10.4072      1.00000
     99     -10.3936      1.00000
    100     -10.3740      1.00000
    101     -10.3562      1.00000
    102     -10.3527      1.00000
    103     -10.3461      1.00000
    104     -10.3378      1.00000
    105     -10.3158      1.00000
    106     -10.2985      1.00000
    107     -10.2897      1.00000
    108     -10.2839      1.00000
    109     -10.2762      1.00000
    110     -10.2644      1.00000
    111     -10.2601      1.00000
    112     -10.2486      1.00000
    113     -10.2211      1.00000
    114     -10.2124      1.00000
    115     -10.1919      1.00000
    116     -10.1867      1.00000
    117     -10.1779      1.00000
    118     -10.1555      1.00000
    119     -10.1402      1.00000
    120     -10.1355      1.00000
    121     -10.1100      1.00000
    122     -10.1046      1.00000
    123     -10.0942      1.00000
    124     -10.0753      1.00000
    125     -10.0604      1.00000
    126     -10.0571      1.00000
    127     -10.0505      1.00000
    128     -10.0498      1.00000
    129     -10.0129      1.00000
    130      -9.9976      1.00000
    131      -9.9920      1.00000
    132      -9.9760      1.00000
    133      -9.9586      1.00000
    134      -9.9436      1.00000
    135      -9.9137      1.00000
    136      -9.9028      1.00000
    137      -9.8952      1.00000
    138      -9.8592      1.00000
    139      -9.8508      1.00000
    140      -9.8038      1.00000
    141      -9.7781      1.00000
    142      -9.7703      1.00000
    143      -9.7436      1.00000
    144      -9.6783      1.00000
    145      -9.6327      1.00000
    146      -9.5955      1.00000
    147      -9.1915      1.00000
    148      -9.0628      1.00000
    149      -8.8438      1.00000
    150      -8.7713      1.00000
    151      -5.0790      1.00000
    152      -4.4174      1.00000
    153      -4.3968      1.00000
    154      -4.1161      1.00000
    155      -4.0124      1.00000
    156      -3.9831      1.00000
    157      -3.8532      1.00000
    158      -3.8379      1.00000
    159      -3.8105      1.00000
    160      -3.7942      1.00000
    161      -3.7664      1.00000
    162      -3.7332      1.00000
    163      -3.6981      1.00000
    164      -3.6885      1.00000
    165      -3.6788      1.00000
    166      -3.6331      1.00000
    167      -3.6276      1.00000
    168      -3.5957      1.00000
    169      -3.5789      1.00000
    170      -3.5689      1.00000
    171      -3.5600      1.00000
    172      -3.5417      1.00000
    173      -3.5289      1.00000
    174      -3.5151      1.00000
    175      -3.5091      1.00000
    176      -3.4790      1.00000
    177      -3.4734      1.00000
    178      -3.4684      1.00000
    179      -3.4376      1.00000
    180      -3.4235      1.00000
    181      -3.4015      1.00000
    182      -3.3901      1.00000
    183      -3.3729      1.00000
    184      -3.3653      1.00000
    185      -3.3384      1.00000
    186      -3.3315      1.00000
    187      -3.3153      1.00000
    188      -3.3032      1.00000
    189      -3.2893      1.00000
    190      -3.2868      1.00000
    191      -3.2541      1.00000
    192      -3.2402      1.00000
    193      -3.2299      1.00000
    194      -3.2193      1.00000
    195      -3.2067      1.00000
    196      -3.1790      1.00000
    197      -3.1569      1.00000
    198      -3.1508      1.00000
    199      -3.1388      1.00000
    200      -3.1114      1.00000
    201      -3.1036      1.00000
    202      -3.0855      1.00000
    203      -3.0660      1.00000
    204      -3.0429      1.00000
    205      -3.0379      1.00000
    206      -3.0179      1.00000
    207      -3.0087      1.00000
    208      -2.9984      1.00000
    209      -2.9839      1.00000
    210      -2.9707      1.00000
    211      -2.9605      1.00000
    212      -2.9557      1.00000
    213      -2.9378      1.00000
    214      -2.9267      1.00000
    215      -2.9149      1.00000
    216      -2.9027      1.00000
    217      -2.8940      1.00000
    218      -2.8730      1.00000
    219      -2.8670      1.00000
    220      -2.8509      1.00000
    221      -2.8462      1.00000
    222      -2.8345      1.00000
    223      -2.8130      1.00000
    224      -2.7999      1.00000
    225      -2.7939      1.00000
    226      -2.7793      1.00000
    227      -2.7652      1.00000
    228      -2.7443      1.00000
    229      -2.7306      1.00000
    230      -2.7090      1.00000
    231      -2.6999      1.00000
    232      -2.6951      1.00000
    233      -2.6708      1.00000
    234      -2.6479      1.00000
    235      -2.6388      1.00000
    236      -2.6124      1.00000
    237      -2.5671      1.00000
    238      -2.5252      1.00000
    239      -2.5107      1.00000
    240      -2.4906      1.00000
    241      -2.4828      1.00000
    242      -2.4591      1.00000
    243      -2.4436      1.00000
    244      -2.4388      1.00000
    245      -2.4050      1.00000
    246      -2.3928      1.00000
    247      -2.3796      1.00000
    248      -2.3573      1.00000
    249      -2.3355      1.00000
    250      -2.3228      1.00000
    251      -2.2991      1.00000
    252      -2.2792      1.00000
    253      -2.2634      1.00000
    254      -2.2460      1.00000
    255      -2.2314      1.00000
    256      -2.2194      1.00000
    257      -2.1804      1.00000
    258      -2.1748      1.00000
    259      -2.1734      1.00000
    260      -2.1617      1.00000
    261      -2.1462      1.00000
    262      -2.1268      1.00000
    263      -2.1176      1.00000
    264      -2.0945      1.00000
    265      -2.0861      1.00000
    266      -2.0765      1.00000
    267      -2.0661      1.00000
    268      -2.0342      1.00000
    269      -2.0197      1.00000
    270      -1.9963      1.00000
    271      -1.9683      1.00000
    272      -1.9041      1.00000
    273      -1.8839      1.00000
    274      -1.8475      1.00000
    275      -1.7741      1.00000
    276      -1.7581      1.00000
    277      -1.7336      1.00000
    278      -1.6994      1.00000
    279      -1.6627      1.00000
    280      -1.6512      1.00000
    281      -1.6264      1.00000
    282      -1.6094      1.00000
    283      -1.6029      1.00000
    284      -1.5662      1.00000
    285      -1.5564      1.00000
    286      -1.5122      1.00000
    287      -1.4923      1.00000
    288      -1.4812      1.00000
    289      -1.4494      1.00000
    290      -1.4365      1.00000
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    844      10.9847      0.00000
 Fermi energy:         4.1859082027

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4992      1.00000
      2     -12.9152      1.00000
      3     -12.8578      1.00000
      4     -12.7707      1.00000
      5     -12.6587      1.00000
      6     -12.6035      1.00000
      7     -12.4807      1.00000
      8     -12.4354      1.00000
      9     -12.3918      1.00000
     10     -12.3518      1.00000
     11     -12.2980      1.00000
     12     -12.2693      1.00000
     13     -12.2634      1.00000
     14     -12.1909      1.00000
     15     -12.1830      1.00000
     16     -12.1267      1.00000
     17     -12.0336      1.00000
     18     -12.0099      1.00000
     19     -11.9671      1.00000
     20     -11.9127      1.00000
     21     -11.8898      1.00000
     22     -11.8317      1.00000
     23     -11.8174      1.00000
     24     -11.7828      1.00000
     25     -11.7420      1.00000
     26     -11.6984      1.00000
     27     -11.6304      1.00000
     28     -11.6085      1.00000
     29     -11.5857      1.00000
     30     -11.5236      1.00000
     31     -11.5014      1.00000
     32     -11.4819      1.00000
     33     -11.4788      1.00000
     34     -11.4304      1.00000
     35     -11.4199      1.00000
     36     -11.3577      1.00000
     37     -11.3411      1.00000
     38     -11.3224      1.00000
     39     -11.3173      1.00000
     40     -11.2966      1.00000
     41     -11.2920      1.00000
     42     -11.2798      1.00000
     43     -11.2782      1.00000
     44     -11.2475      1.00000
     45     -11.2274      1.00000
     46     -11.2198      1.00000
     47     -11.2065      1.00000
     48     -11.1910      1.00000
     49     -11.1810      1.00000
     50     -11.1634      1.00000
     51     -11.1401      1.00000
     52     -11.1153      1.00000
     53     -11.1002      1.00000
     54     -11.0825      1.00000
     55     -11.0636      1.00000
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    660       7.8128      0.00000
    661       7.8422      0.00000
    662       7.8666      0.00000
    663       7.8770      0.00000
    664       7.8817      0.00000
    665       7.8964      0.00000
    666       7.9074      0.00000
    667       7.9141      0.00000
    668       7.9253      0.00000
    669       7.9420      0.00000
    670       7.9516      0.00000
    671       7.9614      0.00000
    672       7.9879      0.00000
    673       7.9920      0.00000
    674       8.0038      0.00000
    675       8.0168      0.00000
    676       8.0337      0.00000
    677       8.0567      0.00000
    678       8.0593      0.00000
    679       8.0654      0.00000
    680       8.0844      0.00000
    681       8.0951      0.00000
    682       8.1068      0.00000
    683       8.1183      0.00000
    684       8.1330      0.00000
    685       8.1504      0.00000
    686       8.1579      0.00000
    687       8.1624      0.00000
    688       8.1834      0.00000
    689       8.1973      0.00000
    690       8.2172      0.00000
    691       8.2268      0.00000
    692       8.2418      0.00000
    693       8.2551      0.00000
    694       8.2761      0.00000
    695       8.2893      0.00000
    696       8.2955      0.00000
    697       8.3058      0.00000
    698       8.3115      0.00000
    699       8.3172      0.00000
    700       8.3398      0.00000
    701       8.3553      0.00000
    702       8.3739      0.00000
    703       8.3764      0.00000
    704       8.4057      0.00000
    705       8.4244      0.00000
    706       8.4330      0.00000
    707       8.4605      0.00000
    708       8.4738      0.00000
    709       8.4751      0.00000
    710       8.5090      0.00000
    711       8.5222      0.00000
    712       8.5586      0.00000
    713       8.6171      0.00000
    714       8.6379      0.00000
    715       8.6611      0.00000
    716       8.6825      0.00000
    717       8.6964      0.00000
    718       8.7389      0.00000
    719       8.7626      0.00000
    720       8.7722      0.00000
    721       8.7948      0.00000
    722       8.8084      0.00000
    723       8.8305      0.00000
    724       8.8458      0.00000
    725       8.8757      0.00000
    726       8.8829      0.00000
    727       8.9111      0.00000
    728       8.9337      0.00000
    729       8.9399      0.00000
    730       8.9621      0.00000
    731       8.9814      0.00000
    732       8.9984      0.00000
    733       9.0249      0.00000
    734       9.0456      0.00000
    735       9.0529      0.00000
    736       9.0745      0.00000
    737       9.0981      0.00000
    738       9.1266      0.00000
    739       9.1448      0.00000
    740       9.1668      0.00000
    741       9.1784      0.00000
    742       9.1823      0.00000
    743       9.2034      0.00000
    744       9.2167      0.00000
    745       9.2523      0.00000
    746       9.2542      0.00000
    747       9.2808      0.00000
    748       9.2992      0.00000
    749       9.3364      0.00000
    750       9.3564      0.00000
    751       9.3673      0.00000
    752       9.3904      0.00000
    753       9.4053      0.00000
    754       9.4345      0.00000
    755       9.4524      0.00000
    756       9.5038      0.00000
    757       9.5379      0.00000
    758       9.5426      0.00000
    759       9.5704      0.00000
    760       9.5936      0.00000
    761       9.6097      0.00000
    762       9.6138      0.00000
    763       9.6836      0.00000
    764       9.7208      0.00000
    765       9.7394      0.00000
    766       9.7563      0.00000
    767       9.7869      0.00000
    768       9.8205      0.00000
    769       9.8311      0.00000
    770       9.8514      0.00000
    771       9.8641      0.00000
    772       9.8765      0.00000
    773       9.8936      0.00000
    774       9.9013      0.00000
    775       9.9186      0.00000
    776       9.9276      0.00000
    777       9.9585      0.00000
    778       9.9648      0.00000
    779       9.9699      0.00000
    780       9.9933      0.00000
    781       9.9992      0.00000
    782      10.0156      0.00000
    783      10.0226      0.00000
    784      10.0321      0.00000
    785      10.0646      0.00000
    786      10.0689      0.00000
    787      10.0824      0.00000
    788      10.0848      0.00000
    789      10.0942      0.00000
    790      10.1045      0.00000
    791      10.1264      0.00000
    792      10.1331      0.00000
    793      10.1596      0.00000
    794      10.1665      0.00000
    795      10.1731      0.00000
    796      10.1885      0.00000
    797      10.1989      0.00000
    798      10.2142      0.00000
    799      10.2254      0.00000
    800      10.2444      0.00000
    801      10.2476      0.00000
    802      10.2623      0.00000
    803      10.2824      0.00000
    804      10.2917      0.00000
    805      10.3118      0.00000
    806      10.3153      0.00000
    807      10.3245      0.00000
    808      10.3380      0.00000
    809      10.3430      0.00000
    810      10.3490      0.00000
    811      10.3610      0.00000
    812      10.3928      0.00000
    813      10.3951      0.00000
    814      10.3996      0.00000
    815      10.4108      0.00000
    816      10.4128      0.00000
    817      10.4306      0.00000
    818      10.4340      0.00000
    819      10.4596      0.00000
    820      10.4658      0.00000
    821      10.4752      0.00000
    822      10.4873      0.00000
    823      10.5175      0.00000
    824      10.5246      0.00000
    825      10.5453      0.00000
    826      10.5523      0.00000
    827      10.5705      0.00000
    828      10.5798      0.00000
    829      10.5921      0.00000
    830      10.5992      0.00000
    831      10.6400      0.00000
    832      10.6451      0.00000
    833      10.6756      0.00000
    834      10.6984      0.00000
    835      10.7283      0.00000
    836      10.7323      0.00000
    837      10.7564      0.00000
    838      10.7689      0.00000
    839      10.8135      0.00000
    840      10.8321      0.00000
    841      10.8698      0.00000
    842      10.8927      0.00000
    843      10.9152      0.00000
    844      10.9445      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
  5.477   6.539   0.010  -0.001   0.005   0.019  -0.001   0.010
  6.539   7.798   0.013  -0.001   0.006   0.023  -0.001   0.012
  0.010   0.013   1.267  -0.001  -0.001   2.117  -0.002  -0.001
 -0.001  -0.001  -0.001   1.269  -0.000  -0.002   2.121  -0.001
  0.005   0.006  -0.001  -0.000   1.272  -0.001  -0.001   2.125
  0.019   0.023   2.117  -0.002  -0.001   3.553  -0.003  -0.002
 -0.001  -0.001  -0.002   2.121  -0.001  -0.003   3.561  -0.002
  0.010   0.012  -0.001  -0.001   2.125  -0.002  -0.002   3.568
 -0.002  -0.002   0.001   0.000   0.008   0.001   0.001   0.013
 -0.003  -0.004  -0.001   0.005   0.000  -0.001   0.008   0.001
 -0.002  -0.002  -0.004  -0.002   0.000  -0.006  -0.004   0.000
 -0.001  -0.001   0.000   0.001  -0.003   0.001   0.002  -0.005
  0.007   0.009  -0.003  -0.001   0.000  -0.006  -0.002   0.001
 pseudopotential strength for first ion, spin component:           2
  5.477   6.539   0.010  -0.001   0.005   0.019  -0.001   0.010
  6.539   7.797   0.013  -0.001   0.006   0.023  -0.001   0.012
  0.010   0.013   1.267  -0.001  -0.001   2.117  -0.002  -0.001
 -0.001  -0.001  -0.001   1.269  -0.000  -0.002   2.121  -0.001
  0.005   0.006  -0.001  -0.000   1.272  -0.001  -0.001   2.125
  0.019   0.023   2.117  -0.002  -0.001   3.553  -0.003  -0.002
 -0.001  -0.001  -0.002   2.121  -0.001  -0.003   3.561  -0.002
  0.010   0.012  -0.001  -0.001   2.125  -0.002  -0.002   3.568
 -0.002  -0.002   0.001   0.000   0.008   0.001   0.001   0.013
 -0.003  -0.004  -0.001   0.005   0.000  -0.001   0.008   0.001
 -0.002  -0.002  -0.004  -0.002   0.000  -0.006  -0.004   0.000
 -0.001  -0.001   0.000   0.001  -0.003   0.001   0.002  -0.005
  0.007   0.009  -0.003  -0.001   0.000  -0.006  -0.002   0.001
 total augmentation occupancy for first ion, spin component:           1
  7.159  -3.648   0.516  -0.312  -0.205  -0.175   0.110   0.076  -0.015  -0.048  -0.116   0.024   0.052
 -3.648   2.030  -0.340   0.167   0.103   0.111  -0.064  -0.041   0.007   0.030   0.053  -0.011  -0.036
  0.516  -0.340   3.750  -0.150  -0.055  -1.018   0.049   0.012  -0.019  -0.277  -0.046   0.011   0.385
 -0.312   0.167  -0.150   3.089   0.107   0.049  -0.835  -0.030   0.006   0.045   0.398  -0.019  -0.012
 -0.205   0.103  -0.055   0.107   4.040   0.012  -0.030  -1.115   0.522   0.010   0.017  -0.307  -0.048
 -0.175   0.111  -1.018   0.049   0.012   0.293  -0.016  -0.003   0.003   0.073   0.014  -0.002  -0.100
  0.110  -0.064   0.049  -0.835  -0.030  -0.016   0.237   0.009  -0.002  -0.013  -0.104   0.005   0.004
  0.076  -0.041   0.012  -0.030  -1.115  -0.003   0.009   0.325  -0.140  -0.002  -0.005   0.082   0.013
 -0.015   0.007  -0.019   0.006   0.522   0.003  -0.002  -0.140   0.139   0.003   0.002  -0.048  -0.004
 -0.048   0.030  -0.277   0.045   0.010   0.073  -0.013  -0.002   0.003   0.069   0.003  -0.002  -0.034
 -0.116   0.053  -0.046   0.398   0.017   0.014  -0.104  -0.005   0.002   0.003   0.130   0.000  -0.006
  0.024  -0.011   0.011  -0.019  -0.307  -0.002   0.005   0.082  -0.048  -0.002   0.000   0.075   0.006
  0.052  -0.036   0.385  -0.012  -0.048  -0.100   0.004   0.013  -0.004  -0.034  -0.006   0.006   0.115
 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   1.362   0.366   2.733
    2        1.006   1.388   0.376   2.771
    3        1.006   1.386   0.375   2.768
    4        1.009   1.411   0.387   2.808
    5        1.019   1.461   0.410   2.890
    6        0.999   1.337   0.351   2.687
    7        1.008   1.400   0.382   2.790
    8        1.006   1.397   0.382   2.786
    9        1.002   1.333   0.350   2.685
   10        1.001   1.320   0.348   2.670
   11        1.009   1.404   0.384   2.797
   12        1.003   1.356   0.365   2.724
   13        1.011   1.414   0.389   2.814
   14        0.999   1.361   0.367   2.727
   15        1.009   1.401   0.381   2.791
   16        1.007   1.370   0.374   2.751
   17        0.998   1.317   0.340   2.655
   18        1.001   1.336   0.352   2.689
   19        1.040   1.441   0.419   2.900
   20        1.016   1.423   0.403   2.842
   21        1.007   1.399   0.383   2.789
   22        1.035   1.496   0.432   2.963
   23        1.037   1.391   0.379   2.807
   24        1.010   1.401   0.382   2.792
   25        1.006   1.374   0.369   2.748
   26        1.000   1.326   0.360   2.686
   27        1.010   1.410   0.387   2.807
   28        1.004   1.368   0.367   2.739
   29        1.002   1.346   0.356   2.704
   30        1.005   1.382   0.373   2.761
   31        1.020   1.423   0.400   2.842
   32        1.014   1.415   0.389   2.818
   33        0.996   1.305   0.337   2.637
   34        1.044   1.417   0.423   2.884
   35        0.994   1.324   0.354   2.672
   36        1.018   1.449   0.404   2.871
   37        1.032   1.326   0.361   2.719
   38        1.027   1.384   0.374   2.785
   39        1.012   1.427   0.395   2.834
   40        1.007   1.374   0.367   2.748
   41        1.010   1.347   0.356   2.713
   42        1.017   1.436   0.399   2.852
   43        1.017   1.424   0.393   2.834
   44        1.005   1.380   0.372   2.757
   45        0.999   1.345   0.357   2.700
   46        1.010   1.412   0.386   2.808
   47        1.008   1.410   0.388   2.806
   48        1.007   1.396   0.380   2.783
   49        1.025   1.473   0.419   2.917
   50        1.006   1.384   0.375   2.764
   51        1.011   1.415   0.388   2.814
   52        1.009   1.380   0.382   2.770
   53        1.007   1.379   0.369   2.756
   54        1.007   1.377   0.369   2.753
   55        1.011   1.404   0.385   2.800
   56        1.006   1.358   0.370   2.735
   57        1.020   1.472   0.416   2.907
   58        1.004   1.367   0.370   2.740
   59        1.007   1.372   0.369   2.749
   60        0.998   1.342   0.358   2.698
   61        1.000   1.356   0.362   2.718
   62        1.021   1.478   0.419   2.918
   63        1.008   1.382   0.372   2.762
   64        1.008   1.347   0.360   2.715
   65        1.008   1.402   0.381   2.791
   66        1.002   1.357   0.362   2.721
   67        1.008   1.381   0.372   2.761
   68        1.008   1.399   0.384   2.791
   69        1.012   1.410   0.385   2.807
   70        1.008   1.376   0.369   2.753
   71        1.002   1.347   0.357   2.706
   72        1.014   1.433   0.398   2.844
   73        0.993   1.298   0.334   2.625
   74        1.005   1.370   0.369   2.744
   75        1.003   1.363   0.364   2.730
   76        0.999   1.341   0.356   2.696
   77        0.995   1.306   0.337   2.638
   78        1.000   1.348   0.358   2.705
   79        1.012   1.411   0.386   2.809
   80        1.012   1.424   0.393   2.829
   81        1.014   1.427   0.393   2.834
   82        1.004   1.372   0.368   2.745
   83        1.004   1.365   0.367   2.736
   84        1.018   1.457   0.407   2.881
   85        1.013   1.426   0.392   2.832
   86        1.008   1.369   0.367   2.744
   87        1.007   1.378   0.371   2.756
   88        1.013   1.426   0.394   2.833
   89        1.011   1.408   0.384   2.802
   90        1.002   1.342   0.352   2.696
   91        1.006   1.383   0.372   2.761
   92        1.010   1.414   0.389   2.813
   93        0.999   1.345   0.360   2.704
   94        1.015   1.376   0.380   2.771
   95        1.006   1.386   0.382   2.774
   96        1.012   1.386   0.370   2.768
   97        1.006   1.336   0.360   2.702
   98        0.997   1.201   0.359   2.556
   99        1.015   1.426   0.393   2.834
  100        1.001   1.353   0.363   2.717
  101        1.039   1.504   0.429   2.972
  102        1.006   1.393   0.379   2.778
  103        1.018   1.454   0.408   2.879
  104        1.016   1.435   0.397   2.848
  105        1.005   1.367   0.365   2.736
  106        1.007   1.392   0.376   2.775
  107        1.008   1.383   0.373   2.764
  108        1.013   1.425   0.393   2.830
  109        1.023   1.471   0.422   2.916
  110        1.020   1.389   0.384   2.793
  111        0.996   1.313   0.343   2.652
  112        0.995   1.288   0.338   2.621
  113        0.989   1.282   0.341   2.612
  114        1.021   1.446   0.402   2.869
  115        1.016   1.398   0.387   2.801
  116        1.041   1.410   0.396   2.848
  117        1.012   1.421   0.391   2.824
  118        0.998   1.320   0.341   2.660
  119        1.010   1.386   0.372   2.768
  120        1.003   1.345   0.354   2.702
  121        1.023   1.468   0.414   2.905
  122        0.999   1.332   0.348   2.679
  123        1.006   1.381   0.372   2.759
  124        1.008   1.393   0.378   2.779
  125        1.005   1.372   0.369   2.746
  126        1.003   1.363   0.363   2.729
  127        1.006   1.362   0.363   2.732
  128        0.997   1.316   0.349   2.662
  129        1.012   1.400   0.381   2.793
  130        1.002   1.344   0.355   2.701
  131        1.013   1.428   0.397   2.838
  132        1.016   1.435   0.396   2.846
  133        1.003   1.340   0.353   2.696
  134        1.006   1.375   0.369   2.750
  135        1.012   1.422   0.392   2.826
  136        1.011   1.414   0.389   2.814
  137        1.004   1.357   0.360   2.720
  138        1.003   1.370   0.368   2.741
  139        1.010   1.397   0.377   2.784
  140        1.005   1.372   0.366   2.743
  141        1.008   1.393   0.376   2.777
  142        1.008   1.398   0.382   2.789
  143        1.013   1.422   0.389   2.824
  144        1.001   1.326   0.345   2.672
  145        1.004   1.366   0.365   2.735
  146        1.001   1.341   0.352   2.694
  147        1.009   1.411   0.388   2.808
  148        1.002   1.366   0.366   2.734
  149        1.006   1.371   0.367   2.744
  150        0.994   1.313   0.344   2.652
  151        1.240   2.439   0.000   3.679
  152        1.241   2.437   0.000   3.679
  153        1.241   2.456   0.000   3.697
  154        1.240   2.448   0.000   3.688
  155        1.241   2.473   0.000   3.714
  156        1.241   2.461   0.000   3.702
  157        1.240   2.443   0.000   3.683
  158        1.240   2.446   0.000   3.686
  159        1.241   2.453   0.000   3.693
  160        1.241   2.439   0.000   3.679
  161        1.245   2.409   0.000   3.654
  162        1.241   2.427   0.000   3.668
  163        1.240   2.488   0.000   3.727
  164        1.240   2.447   0.000   3.687
  165        1.242   2.429   0.000   3.671
  166        1.242   2.433   0.000   3.675
  167        1.240   2.454   0.000   3.694
  168        1.243   2.443   0.000   3.686
  169        1.244   2.422   0.000   3.666
  170        1.244   2.465   0.000   3.709
  171        1.242   2.426   0.000   3.668
  172        1.241   2.441   0.000   3.682
  173        1.258   2.440   0.000   3.698
  174        1.241   2.475   0.000   3.716
  175        1.240   2.464   0.000   3.704
  176        1.246   2.441   0.000   3.687
  177        1.242   2.443   0.000   3.685
  178        1.242   2.467   0.000   3.709
  179        1.240   2.449   0.000   3.689
  180        1.242   2.441   0.000   3.682
  181        1.244   2.421   0.000   3.665
  182        1.241   2.456   0.000   3.697
  183        1.242   2.447   0.000   3.689
  184        1.241   2.457   0.000   3.697
  185        1.252   2.383   0.000   3.635
  186        1.245   2.412   0.000   3.656
  187        1.244   2.418   0.000   3.663
  188        1.259   2.405   0.000   3.664
  189        1.243   2.476   0.000   3.719
  190        1.240   2.477   0.000   3.717
  191        1.251   2.449   0.000   3.700
  192        1.241   2.449   0.000   3.690
  193        1.241   2.439   0.000   3.679
  194        1.241   2.438   0.000   3.678
  195        1.241   2.450   0.000   3.690
  196        1.241   2.464   0.000   3.705
  197        1.240   2.451   0.000   3.692
  198        1.241   2.432   0.000   3.673
  199        1.241   2.473   0.000   3.714
  200        1.242   2.456   0.000   3.697
  201        1.241   2.458   0.000   3.699
  202        1.244   2.408   0.000   3.652
  203        1.242   2.467   0.000   3.709
  204        1.244   2.442   0.000   3.686
  205        1.240   2.444   0.000   3.684
  206        1.245   2.509   0.000   3.754
  207        1.241   2.469   0.000   3.710
  208        1.241   2.416   0.000   3.657
  209        1.244   2.411   0.000   3.654
  210        1.241   2.437   0.000   3.679
  211        1.240   2.464   0.000   3.704
  212        1.241   2.436   0.000   3.677
  213        1.241   2.450   0.000   3.691
  214        1.241   2.447   0.000   3.688
  215        1.243   2.435   0.000   3.678
  216        1.240   2.427   0.000   3.667
  217        1.241   2.440   0.000   3.681
  218        1.242   2.432   0.000   3.673
  219        1.242   2.441   0.000   3.684
  220        1.241   2.467   0.000   3.708
  221        1.240   2.431   0.000   3.672
  222        1.241   2.441   0.000   3.682
  223        1.240   2.461   0.000   3.701
  224        1.242   2.410   0.000   3.653
  225        1.241   2.443   0.000   3.683
  226        1.243   2.417   0.000   3.660
  227        1.242   2.435   0.000   3.677
  228        1.241   2.453   0.000   3.694
  229        1.243   2.479   0.000   3.722
  230        1.241   2.469   0.000   3.710
  231        1.241   2.447   0.000   3.687
  232        1.240   2.456   0.000   3.697
  233        1.241   2.458   0.000   3.699
  234        1.240   2.436   0.000   3.676
  235        1.243   2.457   0.000   3.700
  236        1.241   2.451   0.000   3.692
  237        1.244   2.439   0.000   3.683
  238        1.240   2.454   0.000   3.694
  239        1.241   2.466   0.000   3.707
  240        1.243   2.461   0.000   3.704
  241        1.239   2.450   0.000   3.690
  242        1.242   2.426   0.000   3.668
  243        1.243   2.410   0.000   3.653
  244        1.263   2.408   0.000   3.671
  245        1.248   2.465   0.000   3.713
  246        1.242   2.441   0.000   3.683
  247        1.250   2.423   0.000   3.674
  248        1.254   2.412   0.000   3.665
  249        1.240   2.496   0.000   3.736
  250        1.242   2.469   0.000   3.711
  251        1.257   2.394   0.000   3.651
  252        1.240   2.454   0.000   3.694
  253        1.241   2.460   0.000   3.701
  254        1.242   2.448   0.000   3.690
  255        1.241   2.438   0.000   3.679
  256        1.246   2.479   0.000   3.725
  257        1.240   2.441   0.000   3.681
  258        1.240   2.430   0.000   3.670
  259        1.249   2.433   0.000   3.682
  260        1.245   2.414   0.000   3.659
  261        1.241   2.436   0.000   3.677
  262        1.264   2.369   0.000   3.633
  263        1.251   2.410   0.000   3.661
  264        1.240   2.460   0.000   3.701
  265        1.248   2.456   0.000   3.704
  266        1.255   2.404   0.000   3.658
  267        1.240   2.466   0.000   3.706
  268        1.243   2.466   0.000   3.709
  269        1.243   2.439   0.000   3.682
  270        1.241   2.458   0.000   3.699
  271        1.241   2.432   0.000   3.673
  272        1.241   2.451   0.000   3.692
  273        1.241   2.481   0.000   3.722
  274        1.247   2.459   0.000   3.707
  275        1.240   2.458   0.000   3.698
  276        1.240   2.447   0.000   3.687
  277        1.241   2.441   0.000   3.682
  278        1.242   2.452   0.000   3.694
  279        1.242   2.458   0.000   3.700
  280        1.243   2.412   0.000   3.655
  281        1.242   2.486   0.000   3.728
  282        1.240   2.477   0.000   3.718
  283        1.242   2.439   0.000   3.681
  284        1.242   2.428   0.000   3.670
  285        1.241   2.459   0.000   3.699
  286        1.241   2.443   0.000   3.684
  287        1.240   2.435   0.000   3.676
  288        1.241   2.443   0.000   3.684
  289        1.241   2.468   0.000   3.709
  290        1.240   2.493   0.000   3.733
  291        1.240   2.457   0.000   3.697
  292        1.241   2.441   0.000   3.682
  293        1.239   2.480   0.000   3.720
  294        1.242   2.435   0.000   3.678
  295        1.242   2.441   0.000   3.682
  296        1.241   2.424   0.000   3.665
  297        1.240   2.457   0.000   3.698
  298        1.243   2.425   0.000   3.668
  299        1.242   2.417   0.000   3.659
  300        1.241   2.438   0.000   3.679
--------------------------------------------------
tot        337.729 574.247  56.358 968.334



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.001   0.000
   32       -0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.001   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.001   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.001   0.001
  110       -0.001  -0.001   0.001  -0.001
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.001  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.001
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.001   0.025   0.000   0.026
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.001
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.001   0.000   0.001
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.001
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.001   0.019   0.000   0.020
  260       -0.000   0.001   0.000   0.001
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.001   0.000   0.001
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.001   0.000   0.001
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.002   0.043   0.003   0.045
 
    CHARGE:  cpu time      0.1281: real time      0.1287
    FORLOC:  cpu time      0.0619: real time      0.0621
    FORNL :  cpu time      1.8201: real time      1.8300
    FORCOR:  cpu time      1.1712: real time      1.1933
    FORHAR:  cpu time      0.0745: real time      0.0752
    MIXING:  cpu time      0.0039: real time      0.0040
    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
 -----------------------------------------------------------------------------------------------
   -.228E+01 0.124E+02 -.707E+01   0.141E+01 -.119E+02 0.653E+01   0.100E+01 -.166E+01 0.133E+01   -.386E-02 0.202E-02 -.381E-02
   0.369E+01 0.742E+01 0.555E+01   -.426E+01 -.758E+01 -.473E+01   -.594E+00 -.295E+00 -.499E+00   -.721E-02 0.413E-02 0.725E-03
   -.266E+01 0.173E+00 -.352E+01   0.262E+01 -.482E+00 0.365E+01   0.439E+00 0.189E+00 0.419E+00   -.654E-03 0.325E-03 0.316E-02
   -.187E+01 0.293E+01 0.781E+00   0.133E+01 -.271E+01 -.113E+01   0.107E+01 -.492E+00 -.396E+00   -.363E-02 0.552E-02 -.355E-02
   -.458E+00 0.825E+01 0.195E+01   0.244E+00 -.703E+01 -.160E+01   0.656E+00 -.633E+00 0.237E-01   -.218E-02 0.552E-02 0.382E-03
   0.160E+00 0.635E+00 -.526E+01   -.242E+00 -.453E+00 0.508E+01   0.335E+00 -.143E+00 0.693E+00   -.158E-02 0.227E-02 0.310E-02
   0.969E+01 -.983E+01 -.927E+00   -.884E+01 0.925E+01 0.605E+00   -.945E+00 0.105E+01 -.162E+00   -.262E-02 0.231E-02 -.204E-02
   -.528E+01 -.477E+01 -.366E+01   0.485E+01 0.504E+01 0.351E+01   0.106E+01 0.304E+00 0.717E+00   0.241E-03 0.143E-02 -.901E-03
   -.150E+01 0.371E+01 -.297E+01   0.546E+00 -.318E+01 0.317E+01   0.504E-03 -.102E+01 0.690E+00   -.158E-02 0.168E-02 0.285E-02
   0.608E+01 -.788E+01 -.332E+01   -.553E+01 0.792E+01 0.423E+01   -.735E+00 0.148E+01 0.700E+00   -.718E-03 -.104E-02 -.160E-02
   -.161E+01 -.554E+01 -.256E+01   0.110E+01 0.626E+01 0.280E+01   -.360E+00 0.114E+01 0.676E+00   -.641E-03 -.158E-02 -.907E-03
   0.466E+01 -.664E-01 0.398E+00   -.375E+01 -.411E+00 -.510E+00   -.191E-01 -.487E+00 -.423E+00   -.550E-03 -.639E-03 0.276E-02
   -.290E+01 0.208E+01 -.959E+01   0.244E+01 -.897E+00 0.847E+01   -.667E-01 -.106E+01 0.955E+00   -.122E-02 -.196E-02 -.354E-02
   0.550E+01 -.143E+01 -.879E+00   -.485E+01 0.146E+01 0.997E+00   -.114E+01 -.359E-01 -.927E-02   -.404E-02 -.138E-02 0.305E-03
   -.254E+01 -.631E+01 0.415E+01   0.212E+01 0.561E+01 -.367E+01   -.179E+00 0.982E+00 -.135E+00   0.254E-03 -.144E-02 0.314E-02
   -.322E+01 -.222E+01 -.202E+00   0.406E+01 0.253E+01 -.518E+00   -.145E+01 -.577E+00 -.399E+00   0.572E-04 -.131E-01 -.149E-01
   -.130E+01 -.186E+00 -.998E+00   0.988E+00 -.196E+00 0.473E+00   0.173E+00 0.342E+00 -.117E+00   -.127E-01 -.416E-02 0.511E-02
   -.304E+00 0.495E+01 0.300E+01   0.136E+01 -.458E+01 -.190E+01   0.310E+00 -.446E+00 -.843E+00   0.277E-02 -.418E-02 0.779E-02
   -.777E+01 0.113E+02 0.514E+01   0.655E+01 -.138E+02 -.461E+01   0.224E+01 0.874E+00 0.563E+00   -.289E-02 0.475E-02 -.998E-02
   0.108E+01 0.648E+01 -.221E+01   -.114E+01 -.676E+01 0.153E+01   0.396E+00 0.867E+00 0.168E+01   -.420E-02 0.131E-01 0.536E-02
   0.937E+01 0.427E+01 -.204E+01   -.889E+01 -.480E+01 0.281E+01   -.107E+01 -.381E+00 -.562E+00   -.944E-04 -.191E-02 0.550E-02
   0.799E+00 0.124E+01 0.433E+01   -.144E+01 -.931E+00 -.543E+01   -.338E+00 -.232E+00 0.732E+00   -.120E-03 0.486E-02 -.233E-02
   0.255E+00 -.164E+01 0.147E+01   -.469E+00 0.169E+01 -.735E+00   0.100E+01 0.485E+00 -.109E+01   0.457E-03 0.719E-02 0.515E-03
   -.690E+00 -.347E+01 -.219E+01   0.660E-01 0.375E+01 0.222E+01   0.547E+00 0.942E+00 -.169E+00   -.135E-03 0.167E-02 0.303E-02
   -.367E+01 -.530E+01 -.219E+01   0.310E+01 0.552E+01 0.203E+01   -.102E+00 0.161E+00 0.333E+00   0.160E-02 0.201E-02 -.160E-02
   -.185E+01 0.340E+01 0.237E+01   0.176E+01 -.144E+01 -.149E+01   0.113E+00 -.171E+01 -.999E+00   -.350E-03 0.614E-03 -.697E-03
   0.339E+01 0.626E+00 0.142E+01   -.234E+01 0.376E+00 -.134E+01   -.601E-01 0.117E-01 -.182E-01   0.121E-02 0.159E-02 0.246E-02
   -.612E+00 -.668E+01 -.867E+01   0.788E+00 0.688E+01 0.802E+01   -.144E+00 0.565E+00 0.120E+01   0.557E-02 -.277E-02 -.578E-02
   -.391E+01 -.452E+00 0.744E-01   0.388E+01 0.153E+01 0.313E+00   0.756E+00 -.138E+00 -.585E+00   -.442E-02 -.412E-02 0.560E-05
   -.864E+01 -.191E+01 0.463E+01   0.839E+01 0.187E+01 -.441E+01   0.741E+00 0.133E-01 -.717E+00   0.349E-02 -.110E-02 0.532E-02
   -.194E+01 -.130E+02 -.547E+01   0.294E+01 0.138E+02 0.489E+01   -.766E+00 -.426E+00 0.105E+01   0.401E-01 0.509E-02 -.330E-01
   0.558E+01 -.448E+01 0.432E+00   -.423E+01 0.434E+01 -.231E+00   -.104E+01 -.166E+00 0.475E+00   -.913E-02 -.127E-01 0.287E-02
   0.280E+01 -.441E+01 -.103E+01   -.290E+01 0.435E+01 0.125E+01   -.431E+00 0.461E+00 0.329E+00   0.390E-02 -.775E-03 0.153E-01
   0.746E+01 0.436E+01 -.123E+02   -.834E+01 -.704E+01 0.116E+02   0.288E+00 0.268E+01 0.384E+00   0.156E-02 0.138E-01 -.699E-02
   -.159E+01 0.403E+01 0.655E+00   0.176E+01 -.451E+01 -.114E+01   0.825E+00 -.687E-01 0.472E+00   0.773E-03 -.103E-02 0.206E-01
   0.536E+01 0.722E+01 0.103E+01   -.501E+01 -.664E+01 -.130E-01   -.326E+00 -.950E+00 -.138E+01   0.793E-03 -.771E-02 0.143E-01
   0.478E+01 0.327E+01 0.434E+01   -.408E+01 -.723E+01 -.507E+01   -.224E+01 0.163E+01 0.100E+01   0.362E-02 0.178E-02 -.832E-02
   0.385E+01 0.385E+01 -.448E+01   -.413E+01 -.545E+01 0.372E+01   -.296E+00 0.142E+01 0.326E+00   0.426E-02 0.123E-01 0.515E-02
   -.390E+01 0.302E+01 -.997E+01   0.347E+01 -.351E+01 0.977E+01   0.885E+00 0.546E-01 0.232E+00   0.480E-03 -.266E-02 0.591E-02
   0.230E+01 -.282E+01 -.603E+01   -.108E+01 0.190E+01 0.387E+01   -.618E+00 0.566E+00 0.139E+01   0.354E-02 0.416E-02 -.264E-02
   -.707E+01 -.337E+01 0.289E+01   0.770E+01 0.381E+01 -.110E+01   -.898E-01 0.168E-02 -.193E+01   0.148E-02 0.455E-02 -.120E-03
   -.118E+01 0.189E+01 -.540E+01   0.159E+01 -.112E+01 0.514E+01   -.136E+00 -.346E+00 0.146E+01   0.153E-02 0.185E-02 0.296E-02
   0.291E+01 -.540E+01 -.546E+01   -.241E+01 0.463E+01 0.511E+01   -.144E+01 0.349E+00 0.842E+00   0.843E-02 0.504E-02 -.606E-02
   -.157E+01 -.791E+01 0.862E+00   0.198E+01 0.709E+01 -.588E+00   0.577E+00 0.776E+00 -.239E+00   -.132E-02 -.239E-02 -.623E-03
   -.212E+01 -.339E+01 0.123E+00   0.256E+01 0.361E+01 0.213E+00   0.179E+00 0.128E+00 0.168E+00   0.319E-02 0.314E-02 0.557E-02
   -.138E+01 0.661E+01 -.596E+01   0.191E+01 -.599E+01 0.555E+01   0.524E+00 -.772E+00 0.433E+00   0.197E-02 0.159E-01 -.111E-01
   0.997E+00 -.572E+01 0.235E+01   -.980E+00 0.519E+01 -.157E+01   0.259E+00 0.613E+00 -.264E+00   -.104E-03 -.664E-02 -.116E-02
   0.390E+01 -.254E+01 0.209E+01   -.411E+01 0.314E+01 -.171E+01   -.838E+00 0.487E-01 0.695E-02   0.251E-03 0.506E-02 0.892E-02
   -.732E+01 -.113E+02 -.654E+01   0.488E+01 0.121E+02 0.521E+01   0.205E+01 -.390E+00 0.668E+00   -.357E-01 0.551E-02 -.381E-01
   0.440E+01 -.462E+01 -.287E+01   -.512E+01 0.478E+01 0.228E+01   -.620E+00 0.359E+00 0.922E+00   0.964E-02 -.116E-01 0.239E-02
   -.115E+01 0.231E+01 -.125E+01   0.516E+00 -.182E+01 0.136E+01   0.647E+00 -.623E+00 0.329E+00   -.346E-02 -.637E-03 0.161E-01
   0.371E+01 0.233E+01 0.582E+01   -.488E+01 -.145E+01 -.559E+01   0.142E+01 -.847E+00 -.552E+00   -.316E-02 -.124E-01 -.148E-01
   0.640E+01 0.698E+01 -.266E+01   -.675E+01 -.639E+01 0.171E+01   -.656E+00 -.455E+00 0.991E+00   0.129E-01 -.469E-02 0.409E-02
   0.491E+01 0.160E+01 -.953E+01   -.472E+01 -.117E+01 0.950E+01   -.664E+00 0.465E+00 0.528E+00   -.265E-02 -.466E-02 0.920E-02
   0.344E+00 0.565E+01 0.274E+00   0.446E+00 -.632E+01 -.152E+01   -.306E+00 0.229E+00 0.690E+00   0.274E-02 0.898E-03 -.380E-02
   -.474E+01 -.496E+01 0.320E+00   0.574E+01 0.437E+01 0.834E-01   0.292E-01 0.166E+01 0.224E+00   0.675E-02 0.441E-02 0.440E-03
   -.382E-01 -.716E+00 -.492E+01   0.390E+00 0.625E+00 0.522E+01   0.355E-01 0.245E+00 -.135E+00   0.421E-03 -.465E-03 0.353E-02
   -.816E+01 0.437E+01 -.121E+01   0.844E+01 -.437E+01 0.173E+01   0.135E+01 -.669E+00 0.331E+00   0.247E-02 0.575E-02 -.221E-02
   -.441E+01 0.407E+01 0.474E+01   0.372E+01 -.374E+01 -.452E+01   0.417E+00 -.820E+00 -.127E+01   0.134E-02 0.879E-03 -.900E-03
   0.185E+01 0.256E+01 -.303E+01   -.184E+01 -.193E+01 0.350E+01   -.685E+00 -.176E-01 0.194E+00   0.999E-03 0.291E-02 0.335E-02
   0.539E+01 0.791E+01 -.471E+01   -.526E+01 -.716E+01 0.457E+01   -.196E+00 -.697E+00 0.756E-01   -.213E-02 0.644E-02 -.271E-02
   0.690E+01 0.281E+01 0.194E+01   -.675E+01 -.297E+01 -.158E+01   -.500E+00 0.479E-01 0.348E+00   -.181E-02 0.109E-02 -.107E-02
   -.108E+01 0.302E+01 -.322E+01   0.136E+01 -.337E+01 0.308E+01   0.154E+00 -.876E+00 0.724E+00   -.913E-03 0.338E-02 0.361E-02
   0.153E+00 -.349E+00 -.320E+01   -.115E+00 0.764E+00 0.387E+01   0.367E+00 -.351E+00 0.948E+00   -.899E-02 0.710E-02 -.619E-02
   0.403E+01 -.107E+01 -.376E+01   -.409E+01 0.202E+01 0.409E+01   -.529E+00 -.348E-01 0.644E+00   0.133E-02 -.153E-02 -.734E-03
   -.273E+01 -.417E+01 0.287E+01   0.241E+01 0.386E+01 -.291E+01   0.288E+00 0.869E+00 -.990E+00   -.341E-02 0.367E-02 0.642E-02
   -.152E+01 -.265E+01 -.461E+01   0.158E+01 0.290E+01 0.365E+01   0.855E+00 -.341E+00 0.324E+00   -.708E-02 -.253E-02 -.665E-02
   -.767E+00 -.257E+01 0.155E+01   0.133E+01 0.271E+01 -.108E+01   0.555E+00 -.210E+00 -.858E-01   0.470E-02 -.389E-02 -.466E-03
   0.166E+01 0.484E+00 0.641E+00   -.129E+01 -.794E+00 0.145E-01   0.254E+00 -.247E+00 -.245E+00   -.369E-02 -.788E-03 0.640E-02
   0.132E+01 -.592E+01 -.280E+01   -.143E+01 0.585E+01 0.236E+01   -.430E+00 0.147E+01 0.200E+00   -.532E-03 -.207E-02 -.348E-02
   -.449E+01 0.261E+01 0.377E+01   0.575E+01 -.266E+01 -.323E+01   0.101E+01 -.569E+00 -.202E+00   0.407E-02 -.183E-02 0.251E-03
   -.282E+00 -.271E+01 -.951E+00   0.102E+01 0.196E+01 0.950E+00   0.531E+00 0.206E+00 -.351E+00   -.117E-02 -.161E-02 0.347E-02
   -.254E+00 0.517E+01 -.505E+01   0.416E+00 -.472E+01 0.488E+01   0.140E+00 -.632E+00 0.363E+00   -.493E-03 0.190E-02 -.177E-02
   -.540E+01 -.529E+00 0.477E+01   0.540E+01 -.605E+00 -.444E+01   0.136E+01 0.323E-01 -.549E+00   -.921E-04 0.182E-02 -.757E-03
   -.346E+01 -.515E+00 -.826E+00   0.284E+01 0.243E+00 0.762E+00   -.268E+00 0.189E+00 -.139E+00   -.315E-03 0.716E-03 0.224E-02
   -.703E+01 -.736E+01 -.224E+01   0.712E+01 0.663E+01 0.308E+01   0.619E+00 0.150E+01 0.192E+00   0.141E-02 -.330E-02 -.800E-04
   -.350E+01 0.646E+00 0.183E+00   0.312E+01 -.110E+01 -.468E+00   0.613E+00 -.327E+00 -.935E-01   -.892E-02 0.779E-03 -.448E-02
   0.120E+01 -.421E+00 0.192E+01   -.127E+01 -.476E+00 -.176E+01   -.150E+00 0.367E+00 -.274E+00   -.407E-02 0.114E-03 0.500E-02
   -.407E+01 0.107E+02 0.136E+01   0.382E+01 -.993E+01 -.166E+01   0.108E+01 -.106E+01 -.442E-01   -.139E-02 0.116E-02 -.772E-03
   0.289E+01 0.376E+01 -.436E+01   -.256E+01 -.442E+01 0.364E+01   -.602E+00 0.428E+00 0.913E+00   -.729E-02 0.720E-02 -.402E-02
   0.221E+00 0.248E+01 0.624E+00   -.590E-01 -.293E+01 -.346E-02   0.768E+00 0.103E+00 -.550E+00   -.350E-02 0.360E-02 0.462E-02
   0.335E+01 0.336E+01 -.363E+01   -.306E+01 -.278E+01 0.258E+01   -.454E-01 -.851E+00 0.113E+01   -.212E-02 0.267E-02 0.835E-03
   -.277E+01 0.301E+01 -.486E+01   0.170E+01 -.172E+01 0.482E+01   0.138E+01 0.492E+00 0.639E+00   -.531E-03 0.567E-02 -.313E-02
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 -----------------------------------------------------------------------------------------------
   -.983E+01 -.826E-01 -.664E+02   0.895E-12 -.839E-13 -.379E-12   0.982E+01 -.659E-01 0.663E+02   -.654E-02 0.144E+00 0.196E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59403      0.87201      5.12381         0.124631     -1.235231      0.775687
      1.64603      0.90092     10.39521        -1.172389     -0.449141      0.324476
      1.58842      0.95395     15.66029         0.393091     -0.119588      0.545652
      3.18742      3.73594      5.31142         0.516999     -0.264770     -0.753862
      3.17346      3.58550     10.45380         0.440019      0.593970      0.370189
      3.20923      3.67965     15.72225         0.251009      0.042033      0.518593
      4.70655      6.51132      5.31770        -0.103610      0.475574     -0.485741
      4.76239      6.45476     10.51890         0.632912      0.575680      0.563683
      4.94492      6.50850     15.69600        -0.957205     -0.483152      0.897612
      6.40998      9.14106      5.05459        -0.181211      1.523051      1.607165
      6.50804      9.18515     10.46562        -0.868391      1.864104      0.912480
      6.28271      9.40172      0.06596         0.886260     -0.965062     -0.532577
      8.13505     11.92970      5.28361        -0.528295      0.128639     -0.177169
      8.00274     12.04582     10.53135        -0.500565     -0.006738      0.108848
      8.04808     12.04145     15.68988        -0.593390      0.282521      0.348283
      3.34800     -1.85091      5.20998        -0.614686     -0.280394     -1.133012
      3.22701     -1.86999     10.54116        -0.153824     -0.044039     -0.637366
      3.12062     -1.96597     15.66566         1.368052     -0.082437      0.258958
      4.66264      0.89638      4.96060         1.011860     -1.656439      1.086728
      4.78560      0.76493     10.41655         0.333521      0.599453      1.005683
      4.81385      0.94345     15.69591        -0.587548     -0.912657      0.215917
      6.49301      3.88748      5.17846        -0.982945      0.084299     -0.369545
      6.14319      3.56078     10.68970         0.789724      0.548631     -0.349243
      6.43333      3.59030      0.04142        -0.077230      1.227295     -0.135829
      8.11457      6.53148      5.17347        -0.667058      0.380182      0.174064
      7.99511      6.39551     10.47899         0.021485      0.253621     -0.121268
      7.92825      6.44584     15.70898         0.992259      1.015668      0.063089
      9.72965      9.23650      5.16670         0.037344      0.768059      0.545740
      9.58209      9.19423     10.48833         0.718148      0.933688     -0.196730
      9.66863      9.24447      0.01748         0.487891     -0.028961     -0.497410
      4.94323     -4.55655      5.11187         0.274830      0.338039      0.442991
      4.82501     -4.64911     10.37524         0.310688     -0.312773      0.678580
      4.90759     -4.76327     15.67746        -0.531398      0.397892      0.558359
      6.31310      1.85683      6.90184        -0.592051      0.010520     -0.310277
      6.40184     -1.90962     10.32127         0.998731     -0.551971      0.004896
      6.39806     -1.90113      0.07088         0.032086     -0.371874     -0.340853
      8.29623      1.18616      5.01779        -1.528891     -2.322106      0.262194
      8.01362      0.73072     10.66538        -0.572650     -0.174247     -0.432180
      8.00825      0.93037      0.06684         0.449447     -0.434542      0.031835
      9.71215      3.88510      5.33638         0.597942     -0.347776     -0.772211
      9.69025      3.65427     10.51519         0.540885      0.440643     -0.145220
      9.64100      3.60459     15.67972         0.284869      0.422591      1.204985
     11.35487      6.61677      5.20079        -0.941854     -0.416200      0.476699
     11.21534      6.51106     10.49024         0.988677     -0.040459      0.035215
     11.17198      6.43832     15.68438         0.628170      0.351962      0.509219
      6.37709     -7.44754      5.25702         1.053999     -0.139721      0.008676
      6.43611     -7.40750     10.43209         0.276210      0.078670      0.511960
      6.44868     -7.51130     15.68731        -1.048960      0.651549      0.390766
      8.03047     -4.57806      5.27571        -0.431674      0.385745     -0.700986
      8.13201     -4.72179     10.44464        -1.328980      0.504980      0.331771
      8.05439     -4.71179     15.69916         0.011778     -0.132647      0.457594
      9.61441     -1.73749      5.10722         0.246091      0.023596     -0.337670
      9.56028     -1.92500     10.45348        -0.992913      0.137434      0.039973
      9.57611     -1.93611      0.01095        -0.475833      0.891419      0.508270
     11.37452      0.93838      5.20582         0.486968     -0.439701     -0.556943
     11.17300      0.80303     10.46022         1.033599      1.075247      0.627967
     11.21181      0.86045     15.67046         0.387461      0.153699      0.170194
     12.86618      3.74740      5.13437         1.619594     -0.659962      0.847554
     12.92972      3.74399     10.65219        -0.269117     -0.490735     -1.058024
     12.88444      3.54657     15.67411        -0.674989      0.619272      0.663889
      8.02639    -10.28628      5.24052        -0.071144      0.055262     -0.068153
      8.05046    -10.23215     10.44653        -0.350658     -0.115824      0.715278
      8.01179    -10.16903     15.70739         0.432865     -1.219610      0.591236
      9.55354     -7.42190      5.07592         0.395716      0.071390      1.611224
      9.70530     -7.56376     10.51866        -0.582887      0.911535      0.976428
      9.68299     -7.49566      0.14199        -0.034659      0.566160     -1.020620
     11.13199     -4.61916      5.33085         0.901947     -0.099519     -0.641705
     11.20120     -4.69224     10.38657         1.120425     -0.069417      0.375230
     11.17458     -4.60682     15.67712         0.617511     -0.556823      0.417396
     12.95216     -1.97427      5.29342        -0.536187      1.389998     -0.243525
     12.67114     -1.89430     10.45014         2.277692     -0.614397      0.340339
     12.71766     -1.82971     15.66644         1.266340     -0.539870     -0.349412
     14.54401      0.79658      5.26342         0.302157     -0.177243      0.186122
     14.38963      0.98207     10.51381         1.354930     -1.098965     -0.217181
     14.56308      0.83874     15.67643        -0.885288     -0.082390     -0.200783
      1.59918     -1.06227      2.50664         0.716519      0.774208      1.035461
      1.59461     -0.95200      7.86620         0.224823     -0.783456     -0.382733
      1.63952     -0.86388     13.09208        -0.225454     -0.529916     -0.108432
      3.15361      1.80924      2.59004         0.824670     -0.242164     -0.341649
      3.20174      1.85392      7.78909        -0.280359     -0.221244      0.192878
      3.17901      1.91113     13.02030         0.926251     -0.346084      0.075312
      4.77375      4.64678      2.66042         0.250270     -0.270328      0.073778
      4.79985      4.56470      7.88174         0.317972      1.780692      0.599533
      4.81279      4.64803     13.14049        -0.000279     -0.004347      0.478676
      6.37600      7.40489      2.62529         0.072164     -0.095003      0.058504
      6.34365      7.46801      7.85835         0.492670     -0.006401     -0.097096
      6.50813      7.44811     13.04990        -0.467438     -0.054578      0.302244
      8.07570     10.19763      2.61581        -0.210260     -0.572581     -0.413361
      8.13860     10.13286      7.90591        -0.475762      0.204990     -1.378099
      8.12221     10.15300     13.28505        -0.557801      0.225087     -1.422132
      3.34847     -3.79434      2.57611         0.064850      0.260774      0.165637
      3.28626     -3.71909      7.85626        -0.329042     -0.355747     -0.280169
      3.29419     -3.71676     12.97276        -0.035243     -0.795963      0.797930
      4.87068     -0.97400      2.64285        -0.356269     -0.283728     -1.193201
      4.78644     -0.91802      7.75466         1.277094     -0.475444     -1.063545
      4.89858     -0.92378     13.21511        -0.461207     -0.335209     -0.874393
      6.39173      1.90722      2.67017         0.222610     -0.366423     -0.252768
      7.74778      2.66633      8.77606        -0.636172     -2.126997      0.883418
      6.43443      1.74454     13.16763        -0.269262      0.979975     -0.464812
      8.10768      4.69148      2.56650        -0.960917     -0.575218     -0.136827
      8.07148      4.80848      7.79559         1.499511      2.516027     -0.054203
      7.99314      4.56107     13.17307         0.406192     -0.019535     -0.090223
      9.58420      7.49102      2.51247         0.826337     -0.380946      0.255554
      9.67985      7.44504      7.83655         0.006437     -0.235970     -0.210673
      9.64263      7.39794     13.08274         0.242452     -0.290499      0.381559
      4.78938     -6.63237      2.64385         0.356386      1.173806     -0.874984
      4.87203     -6.52179      7.79501        -0.925200      0.702850      0.429893
      4.82834     -6.54390     13.03361        -0.036731     -0.413122      0.623314
      6.52595     -3.74286      2.65309        -0.529798     -0.078437     -0.227086
      6.35606     -3.64023      7.64023         0.860365      0.064970      1.400333
      6.50788     -3.82498     13.04362        -0.532899      1.201504      0.204713
      8.00365     -0.83418      2.69609         0.160573     -0.629733      0.330726
      8.04115     -0.79011      7.58302        -2.003970     -1.865555      0.805419
      7.87869     -0.95583     13.23051         1.019905     -1.122498     -0.383108
      9.82633      1.96801      2.57286        -0.819621     -2.485029      0.610778
      9.97842      1.91400      7.75038        -2.421704     -0.251087      0.807059
      9.70290      1.81332     13.07229        -0.755613      0.135295      0.584286
     11.29024      4.63778      2.64824        -0.074406      0.180849     -0.627127
     11.33704      4.65945      7.95367         1.089576      0.472348     -0.070715
     11.21019      4.62042     13.19632         0.442081     -0.326421     -1.046761
      6.44557     -9.24373      2.52042        -0.012816     -0.866834      1.014823
      6.39537     -9.34482      7.88461        -0.076932     -0.075956     -0.125534
      6.44325     -9.30182     13.15837         0.035177      0.138488     -1.430788
      7.99885     -6.50348      2.70426        -0.003875     -0.288950     -0.822892
      8.09140     -6.55201      7.90044        -0.963198      0.490932     -0.691602
      8.07984     -6.50058     13.14397        -0.093639     -1.011856     -0.381525
      9.57485     -3.73253      2.56670         1.111906      0.285434      0.924169
      9.52606     -3.64866      7.69946         0.547129     -0.322787      1.128277
      9.75267     -3.70613     12.99221        -1.138454     -0.225547      0.846824
     11.38453     -0.95717      2.53844        -1.599138      0.380370      1.050932
     11.15921     -0.91727      7.83131         1.320544     -1.816984     -0.193277
     11.12702     -0.98185     13.07293         0.690755     -0.100638      0.335125
     12.99491      1.75061      2.61610        -0.679781      1.174544     -0.253648
     12.90292      1.77066      7.90036         1.596175      0.582778     -0.208408
     12.86331      1.70925     13.10946         0.646892      0.904288     -0.301299
      8.02318    -12.10613      2.53081         0.359726     -0.396592      0.875390
      8.07899    -12.11543      7.85443        -0.807537      0.230985      0.146672
      8.06616    -12.03540     13.03853        -0.380894     -0.335195      0.026372
      9.62440     -9.44202      2.71256         0.416863      1.002476     -0.615016
      9.62375     -9.29353      7.93380         0.095421      0.451739     -1.062535
      9.67173     -9.31858     13.14503         0.063079      0.837522     -0.190071
     11.18813     -6.51345      2.60744         1.190152     -0.019378     -0.149289
     11.16921     -6.55819      7.92825         0.393449      0.427255     -0.767851
     11.35639     -6.52644     13.23930        -1.296777      0.270605     -1.030943
     12.79161     -3.71900      2.63419        -0.113751     -0.767492     -0.171508
     12.90107     -3.81472      7.87585        -0.126792      0.506984     -0.238561
     12.85331     -3.70429     13.03851         0.462576     -0.690045     -0.083394
     14.52572     -1.04929      2.58929        -0.355705      0.395281      0.526962
     14.47471     -1.11516      7.97849        -0.076123      1.133877     -0.502576
     14.50182     -1.03314     13.07227        -0.307381      0.308728     -0.132897
      1.58740      0.90005      1.92448        -0.095880     -0.636117     -0.387702
      1.59770      0.90249      7.19131         0.334679     -0.121592     -0.409788
      1.62160      0.97647     12.36649        -0.232759     -0.402008      0.277616
      3.20807      3.65780      2.01256        -0.123948      0.374732     -0.672231
      3.21612      3.73676      7.24840        -0.504327     -0.463853      0.265100
      3.24753      3.77211     12.40373        -0.454099     -0.600738      0.321657
      4.83038      6.45288      2.00550        -0.773702      0.492903     -0.842612
      4.76490      6.50188      7.26632        -0.088135     -0.618676      0.359908
      4.86128      6.48900     12.52040         0.230932      0.101629     -0.592333
      6.39824      9.26455      2.00472        -0.110196      0.351846      0.389286
      6.50219      9.27345      7.13655        -0.620871     -0.100950      0.089913
      6.47748      9.31161     12.47059         0.350667     -0.073421     -0.139636
      8.03470     11.98902      1.94187         0.111652      0.395931     -0.804601
      8.02978     11.98932      7.24924         0.665387      0.029530      0.161056
      8.11983     11.99841     12.50259        -0.301244      0.233183      0.198534
      3.23729     -1.95495      1.90060         0.021479      0.382860     -0.231827
      3.23082     -1.93235      7.13750        -0.898819      1.201667      0.935764
      3.27675     -1.81739     12.52441        -0.351987     -0.034464     -0.660923
      4.86072      0.94645      1.90648        -0.570789     -0.081381      1.101586
      4.71393      0.96158      7.02405        -0.488827     -0.732860      0.171047
      4.82475      0.92830     12.45285        -0.196342     -0.363332     -0.484551
      6.39457      3.71281      1.99042         0.622326      0.747379      0.671733
      6.53505      3.93274      7.19648        -1.267807     -2.644891     -0.190028
      6.38544      3.66582     12.56132         0.298329     -0.511266      0.283547
      8.00573      6.53424      1.93992        -0.281671     -0.360418      0.047949
      8.00652      6.60849      7.16548         0.514989     -0.398760      0.100607
      8.05625      6.35748     12.42687        -0.047846      0.804353      0.129599
      9.71389      9.33245      1.96026        -0.287631     -0.307534     -0.166247
      9.74741      9.24783      7.20004        -0.369206      0.410174     -0.394894
      9.67425      9.24124     12.44501        -0.067936      0.124118      0.080605
      4.95855     -4.77296      1.97282        -0.914700      0.275559     -0.828982
      4.82305     -4.66407      7.11984        -0.293055     -0.605115      0.164806
      4.89181     -4.74175     12.38795        -0.480446      1.020008     -0.179771
      6.46815     -1.91768      1.96827         0.258249      0.781058      0.461013
      6.40103     -1.82921      7.19861         0.462041      1.431416      0.535593
      6.41073     -1.87642     12.36096        -0.237182     -0.467962      0.446078
      8.04092      1.05639      2.01655         0.662780     -0.124871      0.498618
      8.03780      1.12211      7.15837         1.856243      1.161665      0.416065
      8.06022      0.84398     12.59250         0.051824      0.859531     -0.723028
      9.65762      3.69357      1.99089         0.477786      1.885612     -1.189627
      9.73174      3.76305      7.34937        -1.170928      0.277862     -0.803237
      9.59883      3.66726     12.41584         0.299346     -0.036436      1.171562
     11.18115      6.49672      1.95556         0.422308     -0.520419     -0.226710
     11.24312      6.46712      7.18971         0.409908      0.147484      0.139472
     11.25533      6.44389     12.45752        -0.370530      0.083961      0.046737
      6.43632     -7.44527      1.93004         0.017616      0.317041     -0.114429
      6.41168     -7.48820      7.22735         0.797562     -0.271951      0.070594
      6.43065     -7.45990     12.39898         0.558349     -0.063959      0.789913
      8.06938     -4.72903      1.94724         0.104482      0.188630     -0.760618
      7.95672     -4.69097      7.21734         0.706122     -0.047174      0.215329
      8.13050     -4.69577     12.47230         0.159634      0.221862     -0.774273
      9.65210     -1.84239      2.01075         0.069451      0.120513     -0.540985
      9.63649     -1.78412      7.08273        -0.155658     -0.243715      0.355491
      9.51606     -1.83404     12.46840         0.179328     -0.389979     -0.715200
     11.34540      0.93301      1.86741        -0.107762     -0.152598      1.026198
     11.34322      0.87007      7.19485         0.691800     -0.202318     -0.727336
     11.25492      0.86484     12.45154        -0.301567     -0.086736     -0.862402
     12.91820      3.71018      1.94458        -0.603741     -0.898531      0.061719
     12.84128      3.62118      7.15420         0.165628      0.315743      0.618640
     12.86594      3.65093     12.56320        -0.163251     -0.074266      0.448692
      8.02014    -10.24769      1.99044         0.126657     -0.096050     -0.961268
      8.04739    -10.19558      7.21676        -0.217519     -0.922140      0.260994
      8.08485    -10.17267     12.41908        -0.589347     -0.454213      0.521022
      9.63993     -7.52047      2.06961        -0.733837     -0.357776      0.364367
      9.63165     -7.44462      7.16757         0.053066     -0.793510     -0.139947
      9.68856     -7.44996     12.51300         0.498490     -0.056808     -0.008764
     11.22121     -4.70241      1.90373        -0.066310      0.882018      0.398768
     11.20859     -4.67424      7.29913        -0.094161      0.103272     -0.308603
     11.29548     -4.67809     12.36806         0.093692     -0.508360      0.550161
     12.89349     -1.93188      1.86253         0.343841      0.313341      0.557773
     12.84380     -1.91781      7.25440        -0.439648      0.039151      0.350987
     12.77818     -1.87558     12.44258         0.224112      0.596488     -0.271404
     14.53663      0.83172      1.91918        -0.072277     -0.367859     -0.124526
     14.53137      0.79648      7.28501        -0.371881      0.289922     -0.358104
     14.51536      0.87503     12.47200        -0.044455      0.049389     -0.038932
      1.56415     -1.05047      4.52255         1.091206      0.796641      0.134746
      1.54481     -1.00571      9.86456         0.878121      0.650177     -0.293122
      1.57983     -0.91516     15.07488        -0.155673     -0.120119     -0.398743
      3.14647      1.90269      4.55634        -0.740496      0.950298     -0.288683
      3.26613      1.77262      9.78467        -0.301047      0.287998     -0.410874
      3.20684      1.84378     14.95971         0.022513      0.236173      1.001671
      4.83276      4.68235      4.68892        -0.981492     -0.362934     -0.718984
      4.76007      4.62942      9.88718         0.084867     -0.768491     -0.736831
      4.86514      4.58283     15.09698        -0.264771      0.486554      0.286857
      6.36892      7.28335      4.60623         0.537569      0.197355     -0.406529
      6.41321      7.38894      9.87644        -0.050774     -1.337867     -0.671197
      6.46059      7.52733     15.02339        -0.291924     -0.332510      0.366850
      8.05870     10.09581      4.54374         0.009852     -0.061113      0.533955
      8.04019     10.21043      9.81597         0.080899     -0.541441      0.673149
      8.01954     10.16479     15.22700         0.040336      0.053896     -0.740005
      3.27242     -3.74316      4.55262        -0.397774      0.158368     -0.177985
      3.17977     -3.72851      9.83646        -0.290619     -0.267586      0.319520
      3.25451     -3.83938     14.95360        -0.360852      0.442377      0.737944
      4.83817     -0.91683      4.48872        -0.450595      0.554612      0.799326
      4.82762     -0.97350      9.70247        -1.194209     -0.508679      0.894931
      4.81030     -0.97677     15.15669        -0.466499      0.378225     -0.384281
      6.37733      1.96630      4.77709         0.982393      0.165059     -0.542638
      6.38894      1.76652      9.92167         1.540033      1.017297     -0.187435
      6.43672      1.80072     15.09783        -0.008956      0.100270     -0.181951
      8.07952      4.65384      4.55303         1.235788      0.578996      0.189437
      7.94148      4.46453      9.80334         0.324649     -0.663986     -0.100704
      8.07630      4.59752     15.16020        -1.117926     -0.491310     -0.743819
      9.69148      7.42665      4.46716        -0.063449     -0.420384      0.809147
      9.59216      7.33621      9.79499        -0.227532      0.036472      0.402198
      9.56225      7.39417     15.06689         0.170422     -0.355318     -0.072402
      4.87583     -6.45702      4.58496        -0.354943     -0.478378     -0.180095
      4.82501     -6.52375      9.79410        -0.762533     -0.267277     -0.182790
      4.78158     -6.61983     15.02642         0.371313     -0.043270      0.030721
      6.53784     -3.73815      4.50533        -0.529151     -0.158854      0.954819
      6.46312     -3.82259      9.83570         0.373612      0.654453     -0.754812
      6.50360     -3.75215     15.07831        -0.801343     -0.024672     -0.816982
      8.10155     -0.68604      4.63337         0.364211      0.690185     -0.390379
      8.03356     -0.90981      9.69617        -0.000605     -0.591552      0.222388
      7.95586     -0.90861     15.16609         0.526201     -0.477168     -0.076497
      9.90319      2.07373      4.59344         0.015425      0.448383     -0.124504
      9.54403      1.74853      9.80452        -0.167488      1.539959     -0.600949
      9.63072      1.78454     15.04534        -0.255612      0.224155     -0.014315
     11.33007      4.74220      4.65418        -0.804196     -0.001341     -0.940887
     11.32415      4.63050      9.94804        -0.788989     -0.348213     -0.787314
     11.22563      4.55238     15.13297         0.506009     -0.047343     -0.300286
      6.50341     -9.27906      4.51637        -0.786148     -0.117856      0.432140
      6.45942     -9.27901      9.89918        -0.585299     -0.525055     -0.892264
      6.37855     -9.36654     15.06869         0.320334      0.148037      0.457425
      7.95145     -6.43136      4.63446         0.553717     -1.119388     -0.081156
      8.12329     -6.56380      9.85661        -0.088028     -0.623930     -0.125961
      8.04894     -6.59375     15.12155         0.596124      0.091014     -0.297589
      9.63772     -3.64268      4.59866        -0.088682     -0.181772     -0.348628
      9.65356     -3.75254      9.74557        -0.169267      0.599990     -0.159256
      9.59454     -3.71737     14.99983         0.306615     -0.375531     -0.167252
     11.37099     -0.88518      4.55770         0.305324     -0.588135     -0.149404
     11.12681     -0.97864      9.79451         0.137198      0.077353     -0.241602
     11.13076     -0.96133     15.04114        -0.077860     -0.073429     -0.124026
     13.00731      1.84592      4.59930        -0.370898     -0.081299     -0.301937
     12.79898      1.84676      9.87738        -0.766671      0.442885     -0.069051
     12.85967      1.69832     15.03543         0.386929      0.349723      0.561998
      8.07910    -12.15230      4.54453        -0.977403      0.625616     -0.019085
      8.04262    -12.06697      9.85606        -0.212487     -0.671740     -0.375499
      8.03756    -12.06702     15.02354         0.023260      0.307440      0.096740
      9.65621     -9.32801      4.66082        -0.412872      0.067009     -0.362378
      9.67726     -9.39333      9.88692        -0.069584      0.506790     -0.844188
      9.64903     -9.30785     15.13092         0.270941     -0.106213     -0.367218
     11.18984     -6.44535      4.56444         0.226283     -0.520091      0.550824
     11.25054     -6.58016      9.87097        -0.210093      0.108293     -0.153793
     11.31838     -6.52523     15.19619        -0.564799     -0.123801     -0.400920
     12.78583     -3.74103      4.59617         0.572702     -1.202664     -0.060521
     12.90210     -3.79404      9.86219        -0.289350      0.075782     -0.209173
     12.78518     -3.68610     15.00527        -0.053695     -0.060270      0.282119
     14.58980     -1.10406      4.59341        -0.858905      0.877130     -0.217757
     14.39329     -0.92636      9.93380        -0.007758     -0.543910      0.021824
     14.42465     -1.02634     15.05429         0.396234      0.268662     -0.125686
 -----------------------------------------------------------------------------------
    total drift:                               -0.014753     -0.004992      0.002194


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00893472 eV

  energy  without entropy=    -1799.99888155  energy(sigma->0) =    -1800.00390814
 


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


    POTLOK:  cpu time      1.1557: real time      1.1591


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.939199    1.094346
  FORCE total and by dimension   18.954630    2.644891
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5875: real time     10.9072
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135945.34 KBytes
  max/ min on nodes  :       6979.00       4314.99

    ORTHCH:  cpu time      0.7283: real time      0.7325
     LOOP+:  cpu time    137.6235: real time    139.0898


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


    POTLOK:  cpu time      0.1449: real time      0.1459
    SETDIJ:  cpu time      0.9821: real time      0.9846
     EDDAV:  cpu time      6.0392: real time      6.0937
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1423: real time      0.1429
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3121: real time      7.3707

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4190179E+01  (-0.1262974E+03)
 number of electron    1200.0000012 magnetization       0.0580882
 augmentation part      -31.7530674 magnetization       0.0576067

  free energy =  -0.180419908031E+04  energy without entropy=  -0.180419908031E+04


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




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


    POTLOK:  cpu time      0.1483: real time      0.1493
    SETDIJ:  cpu time      0.9912: real time      0.9937
    EDDIAG:  cpu time      0.7560: real time      0.7607
  RMM-DIIS:  cpu time      3.4315: real time      3.4540
    ORTHCH:  cpu time      0.1631: real time      0.1640
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1388: real time      0.1394
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6324: real time      5.6645

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2194736E+01  (-0.2990431E+01)
 number of electron    1200.0000012 magnetization       0.0441059
 augmentation part      -31.8002757 magnetization       0.0424784

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0842
  1.0842

  free energy =  -0.180639381677E+04  energy without entropy=  -0.180639381677E+04


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




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


    POTLOK:  cpu time      0.1463: real time      0.1653
    SETDIJ:  cpu time      0.9844: real time      0.9870
    EDDIAG:  cpu time      0.7415: real time      0.7463
  RMM-DIIS:  cpu time      3.6398: real time      3.6652
    ORTHCH:  cpu time      0.1627: real time      0.1636
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1519: real time      0.1525
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8301: real time      5.8835

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.1194816E-01  (-0.3545977E+00)
 number of electron    1200.0000012 magnetization       0.0298953
 augmentation part      -31.8357119 magnetization       0.0284089

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3220
  1.3220  1.3220

  free energy =  -0.180638186862E+04  energy without entropy=  -0.180638186862E+04


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




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


    POTLOK:  cpu time      0.1448: real time      0.1457
    SETDIJ:  cpu time      0.9868: real time      0.9894
    EDDIAG:  cpu time      0.7494: real time      0.7544
  RMM-DIIS:  cpu time      3.4208: real time      3.4439
    ORTHCH:  cpu time      0.1591: real time      0.1601
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1394: real time      0.1400
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6042: real time      5.6374

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.1054000E+00  (-0.6336628E-01)
 number of electron    1200.0000012 magnetization       0.0165911
 augmentation part      -31.9316239 magnetization       0.0152476

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5165
  2.1665  0.9460  1.4369

  free energy =  -0.180627646864E+04  energy without entropy=  -0.180627646864E+04


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




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


    POTLOK:  cpu time      0.1449: real time      0.1461
    SETDIJ:  cpu time      0.9879: real time      0.9905
    EDDIAG:  cpu time      0.7622: real time      0.7674
  RMM-DIIS:  cpu time      3.6366: real time      3.6604
    ORTHCH:  cpu time      0.1661: real time      0.1670
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1387: real time      0.1394
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8404: real time      5.8747

 eigenvalue-minimisations  :  3522
 total energy-change (2. order) : 0.2923867E-02  (-0.2410646E-01)
 number of electron    1200.0000012 magnetization       0.0114378
 augmentation part      -31.9725798 magnetization       0.0107018

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4656
  2.3034  1.3501  1.3501  0.8588

  free energy =  -0.180627354477E+04  energy without entropy=  -0.180627354477E+04


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




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


    POTLOK:  cpu time      0.1648: real time      0.1658
    SETDIJ:  cpu time      1.3758: real time      1.3801
    EDDIAG:  cpu time      0.7676: real time      0.7739
  RMM-DIIS:  cpu time      3.8013: real time      3.8279
    ORTHCH:  cpu time      0.1580: real time      0.1589
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1368: real time      0.1374
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.4090: real time      6.4487

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.2827162E-02  (-0.4898398E-02)
 number of electron    1200.0000012 magnetization       0.0075867
 augmentation part      -31.9451511 magnetization       0.0068969

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4295
  2.5379  1.5736  1.4023  0.9132  0.7204

  free energy =  -0.180627637194E+04  energy without entropy=  -0.180627637194E+04


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




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


    POTLOK:  cpu time      0.1442: real time      0.1452
    SETDIJ:  cpu time      0.9911: real time      0.9937
    EDDIAG:  cpu time      0.7449: real time      0.7500
  RMM-DIIS:  cpu time      3.7012: real time      3.7272
    ORTHCH:  cpu time      0.1607: real time      0.1617
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1395: real time      0.1402
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.8860: real time      5.9223

 eigenvalue-minimisations  :  3634
 total energy-change (2. order) :-0.7081868E-03  (-0.7720234E-03)
 number of electron    1200.0000012 magnetization       0.0047845
 augmentation part      -31.9381170 magnetization       0.0044870

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4458
  2.8829  1.8215  1.1579  1.1579  0.9788  0.6755

  free energy =  -0.180627708012E+04  energy without entropy=  -0.180627708012E+04


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




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


    POTLOK:  cpu time      0.1620: real time      0.1656
    SETDIJ:  cpu time      0.9918: real time      0.9944
    EDDIAG:  cpu time      0.7602: real time      0.7652
  RMM-DIIS:  cpu time      3.2794: real time      3.3035
    ORTHCH:  cpu time      0.1591: real time      0.1600
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.3533: real time      5.3896

 eigenvalue-minimisations  :  3163
 total energy-change (2. order) :-0.5779570E-04  (-0.1320391E-03)
 number of electron    1200.0000012 magnetization       0.0047845
 augmentation part      -31.9381170 magnetization       0.0044870

  free energy =  -0.180627713792E+04  energy without entropy=  -0.180627713792E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.353   0.359   2.714
    2        1.008   1.400   0.382   2.790
    3        1.007   1.393   0.378   2.777
    4        1.012   1.434   0.397   2.844
    5        1.016   1.443   0.400   2.859
    6        1.005   1.383   0.372   2.761
    7        1.004   1.374   0.369   2.748
    8        1.007   1.394   0.378   2.780
    9        1.004   1.370   0.367   2.741
   10        1.002   1.358   0.364   2.723
   11        1.006   1.376   0.369   2.751
   12        1.000   1.352   0.359   2.712
   13        1.002   1.350   0.356   2.708
   14        0.998   1.334   0.350   2.682
   15        1.011   1.422   0.392   2.825
   16        1.008   1.379   0.378   2.764
   17        1.005   1.385   0.374   2.764
   18        1.003   1.365   0.366   2.734
   19        1.047   1.439   0.417   2.902
   20        1.002   1.358   0.370   2.730
   21        1.005   1.382   0.373   2.761
   22        1.021   1.424   0.398   2.844
   23        1.031   1.400   0.383   2.815
   24        1.007   1.396   0.379   2.782
   25        1.012   1.415   0.389   2.816
   26        1.003   1.338   0.364   2.705
   27        1.008   1.400   0.381   2.789
   28        1.006   1.387   0.375   2.768
   29        1.004   1.377   0.372   2.753
   30        1.004   1.378   0.371   2.753
   31        1.022   1.421   0.400   2.843
   32        1.006   1.384   0.373   2.764
   33        1.001   1.340   0.351   2.692
   34        1.038   1.403   0.416   2.857
   35        0.999   1.334   0.356   2.688
   36        1.009   1.398   0.378   2.785
   37        1.042   1.390   0.396   2.828
   38        1.028   1.393   0.378   2.799
   39        1.006   1.393   0.378   2.778
   40        1.018   1.451   0.406   2.875
   41        1.009   1.365   0.365   2.739
   42        1.014   1.429   0.394   2.837
   43        1.017   1.438   0.398   2.853
   44        1.005   1.382   0.372   2.759
   45        1.000   1.354   0.359   2.714
   46        1.009   1.409   0.385   2.803
   47        1.002   1.361   0.364   2.727
   48        1.007   1.399   0.381   2.788
   49        1.022   1.439   0.406   2.867
   50        1.005   1.377   0.369   2.752
   51        1.010   1.409   0.384   2.804
   52        1.001   1.352   0.368   2.721
   53        1.013   1.417   0.388   2.818
   54        1.009   1.399   0.380   2.787
   55        1.011   1.412   0.387   2.810
   56        1.007   1.362   0.373   2.742
   57        1.011   1.417   0.389   2.817
   58        0.999   1.343   0.357   2.699
   59        1.005   1.366   0.362   2.733
   60        1.001   1.370   0.369   2.740
   61        1.001   1.364   0.365   2.730
   62        1.009   1.408   0.384   2.802
   63        1.010   1.417   0.388   2.815
   64        1.010   1.394   0.380   2.784
   65        1.009   1.413   0.386   2.809
   66        1.002   1.363   0.363   2.728
   67        1.006   1.382   0.372   2.760
   68        1.003   1.377   0.373   2.753
   69        1.009   1.407   0.384   2.800
   70        1.001   1.349   0.356   2.706
   71        1.003   1.371   0.368   2.742
   72        1.007   1.401   0.382   2.790
   73        0.999   1.336   0.350   2.685
   74        1.001   1.348   0.356   2.705
   75        1.004   1.381   0.373   2.758
   76        0.998   1.350   0.359   2.707
   77        1.005   1.382   0.373   2.760
   78        1.003   1.376   0.371   2.750
   79        1.009   1.402   0.382   2.793
   80        1.013   1.446   0.406   2.864
   81        1.007   1.395   0.379   2.781
   82        1.003   1.370   0.366   2.739
   83        1.006   1.398   0.380   2.784
   84        1.009   1.406   0.383   2.798
   85        1.011   1.412   0.385   2.808
   86        1.004   1.364   0.366   2.734
   87        1.006   1.384   0.374   2.764
   88        1.004   1.386   0.376   2.766
   89        1.006   1.384   0.373   2.763
   90        1.005   1.375   0.368   2.748
   91        1.006   1.382   0.372   2.759
   92        1.006   1.379   0.370   2.755
   93        1.001   1.356   0.363   2.720
   94        1.005   1.363   0.369   2.736
   95        1.013   1.408   0.396   2.817
   96        1.008   1.385   0.372   2.765
   97        0.998   1.312   0.349   2.658
   98        1.003   1.320   0.425   2.747
   99        1.014   1.437   0.398   2.849
  100        1.006   1.395   0.381   2.781
  101        1.041   1.437   0.408   2.885
  102        1.007   1.403   0.383   2.793
  103        1.009   1.405   0.384   2.798
  104        1.011   1.410   0.385   2.806
  105        1.006   1.386   0.375   2.766
  106        1.008   1.398   0.379   2.785
  107        1.007   1.391   0.378   2.776
  108        1.004   1.374   0.369   2.747
  109        1.007   1.382   0.378   2.767
  110        0.995   1.310   0.348   2.652
  111        0.999   1.344   0.355   2.698
  112        1.000   1.329   0.357   2.686
  113        1.010   1.330   0.368   2.707
  114        1.011   1.393   0.376   2.779
  115        1.001   1.344   0.357   2.702
  116        1.015   1.413   0.397   2.825
  117        1.013   1.439   0.400   2.852
  118        1.004   1.381   0.373   2.758
  119        1.007   1.374   0.368   2.749
  120        1.004   1.375   0.369   2.747
  121        1.006   1.391   0.377   2.775
  122        1.007   1.384   0.371   2.762
  123        1.006   1.387   0.375   2.768
  124        1.006   1.396   0.379   2.782
  125        1.002   1.375   0.371   2.748
  126        1.001   1.358   0.361   2.720
  127        1.004   1.374   0.368   2.746
  128        1.003   1.367   0.369   2.739
  129        1.010   1.413   0.387   2.810
  130        1.003   1.364   0.363   2.731
  131        1.013   1.441   0.402   2.856
  132        1.009   1.413   0.387   2.810
  133        1.003   1.368   0.366   2.737
  134        1.006   1.380   0.372   2.757
  135        1.005   1.388   0.377   2.771
  136        1.005   1.386   0.375   2.766
  137        1.005   1.372   0.366   2.743
  138        1.005   1.388   0.376   2.768
  139        1.010   1.411   0.385   2.806
  140        1.008   1.405   0.384   2.797
  141        1.007   1.394   0.378   2.779
  142        1.000   1.353   0.360   2.713
  143        1.008   1.400   0.380   2.788
  144        1.001   1.355   0.359   2.716
  145        1.008   1.394   0.377   2.779
  146        1.002   1.357   0.360   2.718
  147        1.004   1.373   0.368   2.746
  148        1.005   1.390   0.377   2.772
  149        0.999   1.340   0.353   2.692
  150        0.999   1.344   0.356   2.699
  151        1.240   2.444   0.000   3.685
  152        1.240   2.433   0.000   3.673
  153        1.240   2.447   0.000   3.686
  154        1.240   2.453   0.000   3.693
  155        1.239   2.450   0.000   3.690
  156        1.240   2.459   0.000   3.699
  157        1.240   2.457   0.000   3.697
  158        1.240   2.456   0.000   3.696
  159        1.240   2.452   0.000   3.692
  160        1.241   2.441   0.000   3.681
  161        1.242   2.437   0.000   3.678
  162        1.240   2.455   0.000   3.696
  163        1.239   2.463   0.000   3.702
  164        1.240   2.453   0.000   3.693
  165        1.241   2.441   0.000   3.683
  166        1.241   2.449   0.000   3.689
  167        1.239   2.443   0.000   3.682
  168        1.241   2.440   0.000   3.681
  169        1.243   2.437   0.000   3.679
  170        1.245   2.471   0.000   3.716
  171        1.241   2.446   0.000   3.687
  172        1.241   2.450   0.000   3.691
  173        1.253   2.409   0.000   3.662
  174        1.241   2.477   0.000   3.718
  175        1.239   2.456   0.000   3.696
  176        1.244   2.493   0.000   3.737
  177        1.241   2.437   0.000   3.678
  178        1.241   2.458   0.000   3.699
  179        1.240   2.458   0.000   3.699
  180        1.240   2.440   0.000   3.680
  181        1.242   2.450   0.000   3.693
  182        1.241   2.451   0.000   3.692
  183        1.241   2.448   0.000   3.689
  184        1.241   2.454   0.000   3.695
  185        1.246   2.453   0.000   3.699
  186        1.244   2.425   0.000   3.669
  187        1.243   2.431   0.000   3.674
  188        1.258   2.400   0.000   3.658
  189        1.242   2.461   0.000   3.703
  190        1.239   2.454   0.000   3.693
  191        1.246   2.430   0.000   3.677
  192        1.240   2.453   0.000   3.692
  193        1.240   2.454   0.000   3.694
  194        1.240   2.453   0.000   3.694
  195        1.240   2.455   0.000   3.694
  196        1.240   2.461   0.000   3.701
  197        1.240   2.444   0.000   3.684
  198        1.240   2.451   0.000   3.691
  199        1.240   2.459   0.000   3.700
  200        1.240   2.457   0.000   3.696
  201        1.241   2.448   0.000   3.689
  202        1.242   2.432   0.000   3.674
  203        1.240   2.445   0.000   3.685
  204        1.241   2.450   0.000   3.691
  205        1.241   2.453   0.000   3.694
  206        1.242   2.439   0.000   3.681
  207        1.240   2.456   0.000   3.696
  208        1.240   2.438   0.000   3.678
  209        1.242   2.436   0.000   3.678
  210        1.242   2.444   0.000   3.686
  211        1.239   2.458   0.000   3.697
  212        1.240   2.440   0.000   3.681
  213        1.240   2.457   0.000   3.697
  214        1.241   2.437   0.000   3.679
  215        1.240   2.450   0.000   3.690
  216        1.240   2.469   0.000   3.708
  217        1.240   2.457   0.000   3.697
  218        1.241   2.437   0.000   3.678
  219        1.241   2.442   0.000   3.682
  220        1.240   2.436   0.000   3.677
  221        1.240   2.454   0.000   3.695
  222        1.241   2.445   0.000   3.685
  223        1.240   2.444   0.000   3.684
  224        1.241   2.446   0.000   3.687
  225        1.240   2.454   0.000   3.695
  226        1.243   2.442   0.000   3.685
  227        1.240   2.438   0.000   3.678
  228        1.240   2.435   0.000   3.675
  229        1.243   2.444   0.000   3.687
  230        1.240   2.445   0.000   3.685
  231        1.240   2.447   0.000   3.687
  232        1.240   2.469   0.000   3.710
  233        1.241   2.462   0.000   3.703
  234        1.240   2.453   0.000   3.693
  235        1.241   2.450   0.000   3.691
  236        1.241   2.435   0.000   3.676
  237        1.241   2.442   0.000   3.683
  238        1.240   2.451   0.000   3.691
  239        1.240   2.451   0.000   3.691
  240        1.241   2.448   0.000   3.689
  241        1.239   2.459   0.000   3.698
  242        1.241   2.432   0.000   3.673
  243        1.241   2.435   0.000   3.676
  244        1.258   2.427   0.000   3.686
  245        1.246   2.435   0.000   3.681
  246        1.241   2.452   0.000   3.693
  247        1.249   2.427   0.000   3.676
  248        1.249   2.467   0.000   3.715
  249        1.239   2.458   0.000   3.698
  250        1.241   2.450   0.000   3.691
  251        1.254   2.388   0.000   3.643
  252        1.240   2.447   0.000   3.687
  253        1.240   2.455   0.000   3.695
  254        1.241   2.431   0.000   3.672
  255        1.240   2.454   0.000   3.694
  256        1.243   2.446   0.000   3.689
  257        1.240   2.450   0.000   3.690
  258        1.240   2.449   0.000   3.690
  259        1.249   2.447   0.000   3.696
  260        1.243   2.441   0.000   3.685
  261        1.241   2.435   0.000   3.676
  262        1.256   2.432   0.000   3.688
  263        1.250   2.440   0.000   3.690
  264        1.240   2.467   0.000   3.707
  265        1.247   2.433   0.000   3.679
  266        1.253   2.415   0.000   3.668
  267        1.240   2.461   0.000   3.701
  268        1.241   2.451   0.000   3.692
  269        1.241   2.455   0.000   3.696
  270        1.240   2.451   0.000   3.691
  271        1.240   2.456   0.000   3.696
  272        1.241   2.447   0.000   3.688
  273        1.240   2.441   0.000   3.681
  274        1.244   2.458   0.000   3.702
  275        1.240   2.450   0.000   3.690
  276        1.240   2.442   0.000   3.682
  277        1.240   2.446   0.000   3.686
  278        1.241   2.440   0.000   3.681
  279        1.241   2.445   0.000   3.685
  280        1.242   2.447   0.000   3.689
  281        1.241   2.435   0.000   3.676
  282        1.240   2.461   0.000   3.701
  283        1.241   2.447   0.000   3.688
  284        1.242   2.426   0.000   3.669
  285        1.240   2.458   0.000   3.698
  286        1.240   2.440   0.000   3.681
  287        1.240   2.449   0.000   3.689
  288        1.240   2.441   0.000   3.680
  289        1.240   2.455   0.000   3.695
  290        1.239   2.458   0.000   3.697
  291        1.239   2.446   0.000   3.686
  292        1.240   2.450   0.000   3.690
  293        1.239   2.462   0.000   3.701
  294        1.241   2.442   0.000   3.683
  295        1.241   2.443   0.000   3.683
  296        1.240   2.454   0.000   3.694
  297        1.240   2.454   0.000   3.694
  298        1.241   2.443   0.000   3.685
  299        1.242   2.446   0.000   3.687
  300        1.240   2.458   0.000   3.697
--------------------------------------------------
tot        337.352 574.687  56.363 968.402



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1364: real time      0.1370
    FORLOC:  cpu time      0.0699: real time      0.0702
    FORNL :  cpu time      1.8611: real time      1.8716
    FORCOR:  cpu time      1.1932: real time      1.1966
    FORHAR:  cpu time      0.0708: real time      0.0710
    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  =     -1806.27713792 eV

  energy  without entropy=    -1806.27713792  energy(sigma->0) =    -1806.27713792
 
 d Force = 0.6334668E+01[-0.466E+01, 0.173E+02]  d Energy = 0.6268203E+01 0.665E-01
 d Force = 0.5041656E+01[-0.383E+02, 0.483E+02]  d Ewald  = 0.4832792E+01 0.209E+00


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


    POTLOK:  cpu time      1.1394: real time      1.1433


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.670527    0.758163
  FORCE total and by dimension   13.131765    3.545393
  Stress total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -6.268203  1 .order   -6.334668  -17.332524    4.663188
  (g-gl).g = 0.173E+02      g.g   = 0.173E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.173E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.78493  (harmonic =   0.78800) maximal distance =0.09527526
 next E    = -1806.779243   (d E  =  -6.77031)


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


    WAVPRE:  cpu time      0.0625: real time      0.0937
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135950.33 KBytes
  max/ min on nodes  :       6976.47       4322.79

    ORTHCH:  cpu time      0.7483: real time      0.7532
     LOOP+:  cpu time     53.1936: real time     53.5865


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


    POTLOK:  cpu time      0.1501: real time      0.1511
    SETDIJ:  cpu time      0.9943: real time      0.9969
     EDDAV:  cpu time      6.5512: real time      6.6008
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1391: real time      0.1398
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.8381: real time      7.8921

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.4177539E+00  (-0.5894086E+01)
 number of electron    1200.0000026 magnetization       0.0026834
 augmentation part      -31.9575349 magnetization       0.0028630

  free energy =  -0.180669483401E+04  energy without entropy=  -0.180669483401E+04


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




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


    POTLOK:  cpu time      0.1565: real time      0.1581
    SETDIJ:  cpu time      0.9854: real time      0.9880
    EDDIAG:  cpu time      0.7973: real time      0.8023
  RMM-DIIS:  cpu time      3.4361: real time      3.4600
    ORTHCH:  cpu time      0.1598: real time      0.1609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1382: real time      0.1388
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6767: real time      5.7114

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.8726690E-01  (-0.1271833E+00)
 number of electron    1200.0000026 magnetization       0.0020051
 augmentation part      -31.9515177 magnetization       0.0021820

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1343
  1.1343

  free energy =  -0.180678210091E+04  energy without entropy=  -0.180678210091E+04


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




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


    POTLOK:  cpu time      0.1451: real time      0.1461
    SETDIJ:  cpu time      0.9915: real time      0.9940
    EDDIAG:  cpu time      0.7445: real time      0.7494
  RMM-DIIS:  cpu time      3.5864: real time      3.6118
    ORTHCH:  cpu time      0.1575: real time      0.1586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1392: real time      0.1398
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7681: real time      5.8037

 eigenvalue-minimisations  :  3509
 total energy-change (2. order) : 0.2611155E-02  (-0.1544862E-01)
 number of electron    1200.0000026 magnetization       0.0012490
 augmentation part      -31.9520484 magnetization       0.0014219

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3978
  1.3978  1.3978

  free energy =  -0.180677948976E+04  energy without entropy=  -0.180677948976E+04


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




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


    POTLOK:  cpu time      0.1453: real time      0.1463
    SETDIJ:  cpu time      0.9842: real time      0.9868
    EDDIAG:  cpu time      0.7395: real time      0.7444
  RMM-DIIS:  cpu time      3.4534: real time      3.4820
    ORTHCH:  cpu time      0.2242: real time      0.2253
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1384: real time      0.1390
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6887: real time      5.7276

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) : 0.4662211E-02  (-0.3281314E-02)
 number of electron    1200.0000026 magnetization       0.0007752
 augmentation part      -31.9607886 magnetization       0.0009069

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4950
  2.3013  1.0142  1.1693

  free energy =  -0.180677482755E+04  energy without entropy=  -0.180677482755E+04


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




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


    POTLOK:  cpu time      0.1641: real time      0.1671
    SETDIJ:  cpu time      0.9830: real time      0.9857
    EDDIAG:  cpu time      0.7571: real time      0.7621
  RMM-DIIS:  cpu time      3.7898: real time      3.8179
    ORTHCH:  cpu time      0.1605: real time      0.1615
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1404: real time      0.1409
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.9984: real time      6.0388

 eigenvalue-minimisations  :  3735
 total energy-change (2. order) :-0.5016725E-03  (-0.1067391E-02)
 number of electron    1200.0000026 magnetization       0.0005404
 augmentation part      -31.9621762 magnetization       0.0006032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4651
  2.4016  1.3676  1.2236  0.8675

  free energy =  -0.180677532922E+04  energy without entropy=  -0.180677532922E+04


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




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


    POTLOK:  cpu time      0.1460: real time      0.1470
    SETDIJ:  cpu time      0.9881: real time      0.9908
    EDDIAG:  cpu time      0.7399: real time      0.7449
  RMM-DIIS:  cpu time      3.1429: real time      3.1903
    ORTHCH:  cpu time      0.1652: real time      0.1661
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.1833: real time      5.2402

 eigenvalue-minimisations  :  3026
 total energy-change (2. order) :-0.5604024E-04  (-0.1258510E-03)
 number of electron    1200.0000026 magnetization       0.0005404
 augmentation part      -31.9621762 magnetization       0.0006032

  free energy =  -0.180677538526E+04  energy without entropy=  -0.180677538526E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.352   0.359   2.713
    2        1.008   1.397   0.380   2.785
    3        1.007   1.391   0.377   2.774
    4        1.011   1.428   0.394   2.833
    5        1.016   1.447   0.402   2.865
    6        1.004   1.373   0.367   2.744
    7        1.005   1.379   0.371   2.755
    8        1.007   1.394   0.378   2.778
    9        1.003   1.361   0.362   2.726
   10        1.001   1.348   0.359   2.708
   11        1.005   1.378   0.370   2.753
   12        1.000   1.353   0.360   2.714
   13        1.003   1.363   0.363   2.729
   14        0.998   1.339   0.353   2.690
   15        1.010   1.417   0.389   2.817
   16        1.007   1.375   0.376   2.758
   17        1.003   1.370   0.366   2.739
   18        1.002   1.358   0.362   2.722
   19        1.043   1.433   0.414   2.890
   20        1.004   1.370   0.376   2.750
   21        1.005   1.385   0.375   2.766
   22        1.023   1.439   0.405   2.868
   23        1.033   1.399   0.382   2.813
   24        1.007   1.395   0.379   2.782
   25        1.010   1.406   0.385   2.802
   26        1.002   1.335   0.363   2.700
   27        1.008   1.402   0.382   2.792
   28        1.005   1.383   0.373   2.761
   29        1.003   1.370   0.368   2.741
   30        1.004   1.378   0.371   2.754
   31        1.021   1.420   0.400   2.841
   32        1.008   1.390   0.376   2.775
   33        1.000   1.332   0.348   2.679
   34        1.038   1.403   0.415   2.856
   35        0.997   1.330   0.355   2.682
   36        1.011   1.409   0.383   2.803
   37        1.037   1.371   0.385   2.793
   38        1.028   1.390   0.377   2.795
   39        1.007   1.400   0.382   2.790
   40        1.015   1.434   0.397   2.847
   41        1.009   1.360   0.363   2.731
   42        1.013   1.429   0.394   2.837
   43        1.017   1.435   0.397   2.848
   44        1.005   1.381   0.372   2.757
   45        1.000   1.352   0.359   2.710
   46        1.009   1.409   0.385   2.803
   47        1.003   1.371   0.369   2.743
   48        1.007   1.397   0.380   2.784
   49        1.022   1.446   0.409   2.876
   50        1.004   1.377   0.370   2.752
   51        1.010   1.410   0.385   2.804
   52        1.003   1.358   0.371   2.731
   53        1.011   1.408   0.383   2.802
   54        1.008   1.393   0.377   2.777
   55        1.011   1.410   0.387   2.808
   56        1.006   1.358   0.371   2.735
   57        1.013   1.429   0.394   2.836
   58        0.999   1.345   0.358   2.702
   59        1.005   1.366   0.363   2.734
   60        1.000   1.364   0.366   2.730
   61        1.001   1.363   0.364   2.727
   62        1.011   1.423   0.391   2.826
   63        1.009   1.408   0.384   2.801
   64        1.009   1.384   0.375   2.768
   65        1.009   1.410   0.385   2.804
   66        1.002   1.361   0.362   2.724
   67        1.006   1.382   0.372   2.760
   68        1.004   1.381   0.375   2.759
   69        1.010   1.408   0.384   2.802
   70        1.002   1.352   0.357   2.711
   71        1.002   1.363   0.364   2.729
   72        1.008   1.407   0.385   2.800
   73        0.998   1.327   0.346   2.671
   74        1.001   1.351   0.358   2.710
   75        1.003   1.377   0.371   2.751
   76        0.998   1.347   0.358   2.703
   77        1.002   1.364   0.364   2.730
   78        1.002   1.370   0.368   2.740
   79        1.009   1.402   0.382   2.794
   80        1.012   1.441   0.403   2.857
   81        1.008   1.401   0.382   2.791
   82        1.003   1.370   0.366   2.739
   83        1.005   1.390   0.377   2.771
   84        1.011   1.417   0.388   2.816
   85        1.011   1.415   0.386   2.813
   86        1.005   1.366   0.366   2.736
   87        1.006   1.383   0.374   2.763
   88        1.006   1.394   0.379   2.779
   89        1.007   1.388   0.375   2.769
   90        1.004   1.368   0.365   2.736
   91        1.006   1.382   0.372   2.759
   92        1.006   1.386   0.374   2.767
   93        1.000   1.354   0.362   2.716
   94        1.006   1.364   0.370   2.740
   95        1.010   1.401   0.392   2.804
   96        1.008   1.385   0.372   2.765
   97        0.999   1.317   0.352   2.668
   98        0.997   1.287   0.407   2.690
   99        1.014   1.434   0.396   2.844
  100        1.004   1.385   0.377   2.766
  101        1.036   1.439   0.406   2.881
  102        1.006   1.401   0.382   2.790
  103        1.011   1.415   0.389   2.815
  104        1.012   1.415   0.387   2.814
  105        1.005   1.382   0.372   2.760
  106        1.008   1.397   0.378   2.783
  107        1.007   1.387   0.376   2.769
  108        1.005   1.384   0.373   2.763
  109        1.010   1.400   0.387   2.798
  110        0.999   1.323   0.354   2.676
  111        0.997   1.336   0.351   2.684
  112        0.998   1.320   0.353   2.671
  113        1.002   1.311   0.357   2.670
  114        1.012   1.403   0.380   2.796
  115        1.001   1.347   0.358   2.707
  116        1.017   1.403   0.392   2.812
  117        1.012   1.435   0.398   2.845
  118        1.002   1.368   0.366   2.736
  119        1.007   1.375   0.368   2.750
  120        1.004   1.368   0.365   2.737
  121        1.009   1.407   0.385   2.801
  122        1.005   1.373   0.366   2.743
  123        1.006   1.384   0.373   2.763
  124        1.006   1.395   0.379   2.780
  125        1.002   1.374   0.370   2.745
  126        1.001   1.358   0.361   2.720
  127        1.004   1.370   0.366   2.740
  128        1.002   1.356   0.364   2.721
  129        1.010   1.410   0.386   2.805
  130        1.002   1.358   0.361   2.722
  131        1.012   1.435   0.399   2.847
  132        1.011   1.417   0.389   2.817
  133        1.002   1.361   0.362   2.726
  134        1.005   1.378   0.370   2.754
  135        1.006   1.394   0.379   2.780
  136        1.006   1.392   0.378   2.776
  137        1.004   1.367   0.364   2.736
  138        1.005   1.384   0.374   2.762
  139        1.010   1.407   0.383   2.800
  140        1.007   1.398   0.380   2.784
  141        1.007   1.394   0.377   2.778
  142        1.001   1.361   0.364   2.726
  143        1.009   1.404   0.382   2.795
  144        1.000   1.347   0.355   2.703
  145        1.007   1.387   0.374   2.768
  146        1.002   1.353   0.358   2.713
  147        1.005   1.381   0.372   2.758
  148        1.004   1.385   0.374   2.763
  149        1.000   1.347   0.356   2.703
  150        0.998   1.337   0.354   2.688
  151        1.240   2.443   0.000   3.683
  152        1.240   2.434   0.000   3.674
  153        1.240   2.449   0.000   3.689
  154        1.240   2.452   0.000   3.692
  155        1.239   2.455   0.000   3.694
  156        1.240   2.459   0.000   3.700
  157        1.240   2.454   0.000   3.693
  158        1.240   2.453   0.000   3.693
  159        1.240   2.452   0.000   3.692
  160        1.241   2.440   0.000   3.681
  161        1.242   2.431   0.000   3.673
  162        1.240   2.449   0.000   3.690
  163        1.239   2.468   0.000   3.707
  164        1.240   2.451   0.000   3.691
  165        1.241   2.439   0.000   3.680
  166        1.241   2.445   0.000   3.686
  167        1.239   2.445   0.000   3.684
  168        1.241   2.441   0.000   3.682
  169        1.243   2.433   0.000   3.676
  170        1.245   2.470   0.000   3.714
  171        1.241   2.442   0.000   3.682
  172        1.241   2.448   0.000   3.688
  173        1.254   2.414   0.000   3.667
  174        1.241   2.476   0.000   3.717
  175        1.239   2.458   0.000   3.697
  176        1.244   2.481   0.000   3.725
  177        1.241   2.439   0.000   3.679
  178        1.241   2.460   0.000   3.701
  179        1.240   2.456   0.000   3.697
  180        1.240   2.440   0.000   3.681
  181        1.243   2.444   0.000   3.686
  182        1.241   2.451   0.000   3.692
  183        1.241   2.448   0.000   3.689
  184        1.241   2.455   0.000   3.695
  185        1.246   2.436   0.000   3.682
  186        1.244   2.422   0.000   3.666
  187        1.244   2.428   0.000   3.671
  188        1.258   2.399   0.000   3.657
  189        1.242   2.464   0.000   3.706
  190        1.239   2.456   0.000   3.695
  191        1.247   2.435   0.000   3.681
  192        1.240   2.452   0.000   3.692
  193        1.240   2.451   0.000   3.691
  194        1.240   2.450   0.000   3.690
  195        1.240   2.454   0.000   3.694
  196        1.240   2.462   0.000   3.702
  197        1.240   2.445   0.000   3.685
  198        1.240   2.447   0.000   3.687
  199        1.240   2.462   0.000   3.702
  200        1.240   2.456   0.000   3.697
  201        1.241   2.450   0.000   3.690
  202        1.242   2.427   0.000   3.669
  203        1.240   2.450   0.000   3.690
  204        1.242   2.448   0.000   3.690
  205        1.241   2.451   0.000   3.692
  206        1.243   2.453   0.000   3.696
  207        1.240   2.459   0.000   3.699
  208        1.240   2.433   0.000   3.673
  209        1.242   2.431   0.000   3.673
  210        1.241   2.442   0.000   3.684
  211        1.239   2.459   0.000   3.699
  212        1.240   2.440   0.000   3.680
  213        1.240   2.456   0.000   3.696
  214        1.241   2.439   0.000   3.680
  215        1.241   2.446   0.000   3.687
  216        1.240   2.459   0.000   3.699
  217        1.240   2.453   0.000   3.693
  218        1.241   2.436   0.000   3.677
  219        1.241   2.441   0.000   3.682
  220        1.240   2.442   0.000   3.683
  221        1.240   2.449   0.000   3.689
  222        1.241   2.444   0.000   3.684
  223        1.240   2.448   0.000   3.688
  224        1.241   2.438   0.000   3.679
  225        1.240   2.452   0.000   3.692
  226        1.243   2.436   0.000   3.679
  227        1.240   2.437   0.000   3.678
  228        1.240   2.439   0.000   3.679
  229        1.243   2.450   0.000   3.693
  230        1.240   2.450   0.000   3.690
  231        1.240   2.447   0.000   3.687
  232        1.240   2.466   0.000   3.706
  233        1.241   2.461   0.000   3.702
  234        1.240   2.449   0.000   3.689
  235        1.241   2.451   0.000   3.692
  236        1.241   2.437   0.000   3.678
  237        1.242   2.441   0.000   3.683
  238        1.240   2.452   0.000   3.692
  239        1.240   2.454   0.000   3.694
  240        1.241   2.451   0.000   3.693
  241        1.239   2.457   0.000   3.696
  242        1.241   2.430   0.000   3.671
  243        1.241   2.429   0.000   3.671
  244        1.259   2.422   0.000   3.681
  245        1.246   2.441   0.000   3.687
  246        1.241   2.449   0.000   3.690
  247        1.249   2.427   0.000   3.676
  248        1.249   2.453   0.000   3.703
  249        1.239   2.466   0.000   3.706
  250        1.241   2.455   0.000   3.696
  251        1.255   2.390   0.000   3.645
  252        1.240   2.448   0.000   3.688
  253        1.240   2.456   0.000   3.696
  254        1.241   2.435   0.000   3.676
  255        1.240   2.450   0.000   3.690
  256        1.243   2.453   0.000   3.697
  257        1.240   2.447   0.000   3.688
  258        1.240   2.445   0.000   3.685
  259        1.249   2.445   0.000   3.693
  260        1.244   2.435   0.000   3.679
  261        1.241   2.435   0.000   3.676
  262        1.258   2.418   0.000   3.675
  263        1.250   2.433   0.000   3.683
  264        1.240   2.465   0.000   3.705
  265        1.247   2.437   0.000   3.684
  266        1.253   2.412   0.000   3.665
  267        1.240   2.463   0.000   3.702
  268        1.241   2.454   0.000   3.695
  269        1.241   2.452   0.000   3.693
  270        1.240   2.453   0.000   3.693
  271        1.240   2.451   0.000   3.691
  272        1.241   2.448   0.000   3.689
  273        1.240   2.450   0.000   3.690
  274        1.244   2.459   0.000   3.703
  275        1.240   2.452   0.000   3.691
  276        1.240   2.443   0.000   3.683
  277        1.240   2.445   0.000   3.685
  278        1.241   2.442   0.000   3.683
  279        1.241   2.447   0.000   3.688
  280        1.242   2.439   0.000   3.681
  281        1.241   2.445   0.000   3.686
  282        1.240   2.465   0.000   3.705
  283        1.241   2.446   0.000   3.686
  284        1.242   2.426   0.000   3.668
  285        1.240   2.458   0.000   3.698
  286        1.241   2.441   0.000   3.681
  287        1.240   2.446   0.000   3.686
  288        1.240   2.441   0.000   3.681
  289        1.240   2.458   0.000   3.698
  290        1.239   2.466   0.000   3.705
  291        1.240   2.449   0.000   3.688
  292        1.240   2.448   0.000   3.688
  293        1.239   2.466   0.000   3.705
  294        1.241   2.441   0.000   3.682
  295        1.241   2.442   0.000   3.682
  296        1.240   2.448   0.000   3.688
  297        1.240   2.454   0.000   3.695
  298        1.241   2.440   0.000   3.681
  299        1.242   2.439   0.000   3.681
  300        1.240   2.454   0.000   3.693
--------------------------------------------------
tot        337.327 574.388  56.259 967.974



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000   0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000  -0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1365: real time      0.1371
    FORLOC:  cpu time      0.0573: real time      0.0575
    FORNL :  cpu time      1.8198: real time      1.8305
    FORCOR:  cpu time      1.2340: real time      1.2377
    FORHAR:  cpu time      0.0708: real time      0.0711
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.77538526 eV

  energy  without entropy=    -1806.77538526  energy(sigma->0) =    -1806.77538526
 
 d Force = 0.4989288E+00[-0.503E-02, 0.100E+01]  d Energy = 0.4982473E+00 0.682E-03
 d Force = 0.6247169E+01[ 0.427E+01, 0.823E+01]  d Ewald  = 0.6249060E+01-0.189E-02


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


    POTLOK:  cpu time      1.1375: real time      1.1409


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.332449    0.546882
  FORCE total and by dimension    9.472273    2.255287
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0619: real time      0.0843
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135935.16 KBytes
  max/ min on nodes  :       6978.65       4317.42

    ORTHCH:  cpu time      0.7295: real time      0.7343
     LOOP+:  cpu time     41.4448: real time     41.7823


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


    POTLOK:  cpu time      0.1435: real time      0.1446
    SETDIJ:  cpu time      0.9828: real time      0.9854
     EDDAV:  cpu time      5.9243: real time      5.9651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1377: real time      0.1384
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.1917: real time      7.2369

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1649690E+01  (-0.4739834E+02)
 number of electron    1200.0000006 magnetization       0.0002301
 augmentation part      -31.8827890 magnetization       0.0002834

  free energy =  -0.180842501944E+04  energy without entropy=  -0.180842501944E+04


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




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


    POTLOK:  cpu time      0.1677: real time      0.1687
    SETDIJ:  cpu time      0.9842: real time      0.9868
    EDDIAG:  cpu time      0.7574: real time      0.7622
  RMM-DIIS:  cpu time      3.4608: real time      3.4922
    ORTHCH:  cpu time      0.1670: real time      0.1680
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1384: real time      0.1391
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6792: real time      5.7207

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5780111E+00  (-0.8151799E+00)
 number of electron    1200.0000006 magnetization       0.0001760
 augmentation part      -31.8571570 magnetization       0.0003211

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0405
  1.0405

  free energy =  -0.180900303050E+04  energy without entropy=  -0.180900303050E+04


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




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


    POTLOK:  cpu time      0.2017: real time      0.2053
    SETDIJ:  cpu time      0.9843: real time      0.9868
    EDDIAG:  cpu time      0.7473: real time      0.7521
  RMM-DIIS:  cpu time      3.5687: real time      3.5979
    ORTHCH:  cpu time      0.1620: real time      0.1630
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1388: real time      0.1395
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8069: real time      5.8488

 eigenvalue-minimisations  :  3446
 total energy-change (2. order) :-0.1130730E-01  (-0.1001725E+00)
 number of electron    1200.0000006 magnetization       0.0001204
 augmentation part      -31.8681994 magnetization       0.0003119

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2365
  1.2365  1.2365

  free energy =  -0.180901433779E+04  energy without entropy=  -0.180901433779E+04


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




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


    POTLOK:  cpu time      0.1468: real time      0.1477
    SETDIJ:  cpu time      0.9847: real time      0.9874
    EDDIAG:  cpu time      0.7427: real time      0.7479
  RMM-DIIS:  cpu time      3.4472: real time      3.4740
    ORTHCH:  cpu time      0.1607: real time      0.1616
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1384: real time      0.1391
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6243: real time      5.6616

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2917081E-01  (-0.1841333E-01)
 number of electron    1200.0000006 magnetization       0.0000697
 augmentation part      -31.9085101 magnetization       0.0002263

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4802
  2.1099  0.9068  1.4239

  free energy =  -0.180898516698E+04  energy without entropy=  -0.180898516695E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1454
    SETDIJ:  cpu time      0.9845: real time      0.9873
    EDDIAG:  cpu time      0.7443: real time      0.7496
  RMM-DIIS:  cpu time      3.6133: real time      3.6403
    ORTHCH:  cpu time      0.1598: real time      0.1609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1374: real time      0.1380
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7877: real time      5.8257

 eigenvalue-minimisations  :  3507
 total energy-change (2. order) : 0.3506957E-03  (-0.6471726E-02)
 number of electron    1200.0000006 magnetization       0.0000466
 augmentation part      -31.9255334 magnetization       0.0002316

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4699
  1.8581  1.8581  0.8703  1.2930

  free energy =  -0.180898481628E+04  energy without entropy=  -0.180898481620E+04


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




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


    POTLOK:  cpu time      0.1576: real time      0.1591
    SETDIJ:  cpu time      0.9848: real time      0.9876
    EDDIAG:  cpu time      0.7414: real time      0.7464
  RMM-DIIS:  cpu time      3.6867: real time      3.7139
    ORTHCH:  cpu time      0.1583: real time      0.1594
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1385: real time      0.1391
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8711: real time      5.9094

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.9016041E-03  (-0.1377947E-02)
 number of electron    1200.0000006 magnetization       0.0000298
 augmentation part      -31.9126531 magnetization       0.0001987

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4449
  2.4514  1.7756  1.3224  0.9096  0.7653

  free energy =  -0.180898571789E+04  energy without entropy=  -0.180898571781E+04


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




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


    POTLOK:  cpu time      0.1451: real time      0.1461
    SETDIJ:  cpu time      0.9871: real time      0.9898
    EDDIAG:  cpu time      0.7503: real time      0.7552
  RMM-DIIS:  cpu time      3.5897: real time      3.6157
    ORTHCH:  cpu time      0.2103: real time      0.2114
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1395: real time      0.1403
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8261: real time      5.8625

 eigenvalue-minimisations  :  3469
 total energy-change (2. order) :-0.1866057E-03  (-0.2186004E-03)
 number of electron    1200.0000006 magnetization       0.0000190
 augmentation part      -31.9123744 magnetization       0.0000929

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4482
  2.8157  1.8183  1.2151  1.2151  0.8973  0.7280

  free energy =  -0.180898590449E+04  energy without entropy=  -0.180898590440E+04


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




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


    POTLOK:  cpu time      0.1448: real time      0.1458
    SETDIJ:  cpu time      0.9879: real time      0.9905
    EDDIAG:  cpu time      0.7630: real time      0.7679
  RMM-DIIS:  cpu time      2.4205: real time      2.4382
    ORTHCH:  cpu time      0.1588: real time      0.1598
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4761: real time      4.5033

 eigenvalue-minimisations  :  2255
 total energy-change (2. order) :-0.2285095E-04  (-0.3196723E-04)
 number of electron    1200.0000006 magnetization       0.0000190
 augmentation part      -31.9123744 magnetization       0.0000929

  free energy =  -0.180898592734E+04  energy without entropy=  -0.180898592725E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.361   0.362   2.725
    2        1.006   1.388   0.375   2.770
    3        1.005   1.381   0.372   2.758
    4        1.009   1.408   0.383   2.800
    5        1.010   1.410   0.384   2.804
    6        1.008   1.403   0.381   2.792
    7        1.008   1.393   0.377   2.777
    8        1.006   1.388   0.375   2.769
    9        1.007   1.397   0.379   2.784
   10        1.005   1.381   0.373   2.759
   11        1.005   1.379   0.371   2.755
   12        1.001   1.355   0.360   2.715
   13        1.004   1.367   0.364   2.735
   14        1.000   1.352   0.359   2.710
   15        1.007   1.396   0.379   2.782
   16        1.012   1.401   0.388   2.802
   17        1.005   1.380   0.371   2.756
   18        1.004   1.375   0.370   2.749
   19        1.028   1.385   0.387   2.800
   20        1.004   1.381   0.381   2.766
   21        1.005   1.383   0.373   2.761
   22        1.018   1.383   0.378   2.779
   23        1.028   1.402   0.384   2.814
   24        1.006   1.385   0.374   2.764
   25        1.014   1.431   0.397   2.842
   26        1.000   1.307   0.349   2.657
   27        1.006   1.388   0.375   2.769
   28        1.008   1.400   0.381   2.789
   29        1.003   1.369   0.367   2.739
   30        1.005   1.382   0.373   2.760
   31        1.016   1.403   0.390   2.809
   32        1.007   1.389   0.376   2.771
   33        1.005   1.380   0.371   2.757
   34        1.035   1.398   0.414   2.848
   35        0.999   1.342   0.359   2.701
   36        1.009   1.398   0.378   2.786
   37        1.025   1.345   0.370   2.740
   38        1.030   1.403   0.383   2.817
   39        1.004   1.380   0.372   2.755
   40        1.010   1.401   0.381   2.793
   41        1.011   1.378   0.371   2.760
   42        1.011   1.415   0.387   2.813
   43        1.014   1.421   0.389   2.824
   44        1.007   1.391   0.376   2.774
   45        1.004   1.379   0.371   2.754
   46        1.006   1.390   0.375   2.771
   47        1.003   1.368   0.367   2.737
   48        1.005   1.388   0.375   2.769
   49        1.015   1.409   0.390   2.814
   50        1.005   1.382   0.372   2.759
   51        1.007   1.393   0.377   2.776
   52        1.011   1.394   0.388   2.794
   53        1.010   1.407   0.383   2.800
   54        1.008   1.400   0.380   2.789
   55        1.006   1.384   0.375   2.765
   56        1.004   1.329   0.357   2.690
   57        1.009   1.407   0.384   2.800
   58        1.002   1.358   0.362   2.722
   59        1.007   1.388   0.374   2.769
   60        1.001   1.361   0.364   2.726
   61        1.002   1.369   0.366   2.737
   62        1.006   1.390   0.376   2.772
   63        1.007   1.396   0.379   2.781
   64        1.012   1.411   0.386   2.808
   65        1.008   1.407   0.383   2.799
   66        1.003   1.365   0.363   2.730
   67        1.007   1.387   0.374   2.768
   68        1.002   1.371   0.369   2.743
   69        1.007   1.398   0.380   2.785
   70        1.005   1.376   0.368   2.749
   71        1.004   1.380   0.372   2.756
   72        1.004   1.380   0.372   2.757
   73        1.004   1.374   0.368   2.746
   74        1.003   1.367   0.365   2.735
   75        1.004   1.381   0.372   2.757
   76        1.000   1.363   0.365   2.728
   77        1.006   1.387   0.375   2.767
   78        1.003   1.374   0.369   2.746
   79        1.009   1.406   0.384   2.799
   80        1.007   1.408   0.386   2.802
   81        1.005   1.385   0.374   2.764
   82        1.006   1.390   0.376   2.771
   83        1.003   1.375   0.370   2.748
   84        1.009   1.405   0.382   2.795
   85        1.009   1.405   0.382   2.796
   86        1.008   1.399   0.381   2.788
   87        1.005   1.384   0.374   2.764
   88        1.002   1.370   0.368   2.741
   89        1.005   1.383   0.373   2.761
   90        1.006   1.389   0.375   2.770
   91        1.008   1.398   0.380   2.785
   92        1.004   1.374   0.368   2.746
   93        1.001   1.360   0.363   2.724
   94        1.015   1.412   0.393   2.819
   95        1.012   1.406   0.393   2.811
   96        1.007   1.387   0.373   2.767
   97        0.999   1.318   0.352   2.670
   98        0.995   1.283   0.403   2.681
   99        1.011   1.422   0.392   2.825
  100        1.005   1.382   0.374   2.760
  101        1.018   1.394   0.380   2.793
  102        1.006   1.395   0.379   2.780
  103        1.006   1.387   0.375   2.768
  104        1.012   1.419   0.389   2.820
  105        1.006   1.388   0.375   2.769
  106        1.006   1.393   0.376   2.775
  107        1.007   1.395   0.379   2.781
  108        1.004   1.383   0.373   2.760
  109        1.013   1.396   0.385   2.794
  110        1.003   1.369   0.376   2.748
  111        1.002   1.368   0.366   2.737
  112        1.008   1.373   0.379   2.760
  113        1.001   1.304   0.352   2.657
  114        1.010   1.393   0.375   2.778
  115        1.003   1.372   0.369   2.744
  116        1.020   1.403   0.392   2.816
  117        1.009   1.415   0.388   2.812
  118        1.005   1.385   0.374   2.764
  119        1.007   1.383   0.372   2.763
  120        1.007   1.393   0.377   2.777
  121        1.005   1.380   0.371   2.756
  122        1.008   1.400   0.380   2.787
  123        1.006   1.389   0.376   2.770
  124        1.004   1.384   0.374   2.762
  125        1.002   1.375   0.370   2.747
  126        1.004   1.382   0.372   2.758
  127        1.007   1.397   0.379   2.784
  128        1.003   1.370   0.370   2.743
  129        1.007   1.392   0.377   2.776
  130        1.006   1.387   0.375   2.767
  131        1.006   1.387   0.375   2.768
  132        1.007   1.391   0.377   2.775
  133        1.006   1.384   0.373   2.763
  134        1.005   1.378   0.370   2.754
  135        1.005   1.384   0.374   2.762
  136        1.004   1.375   0.369   2.748
  137        1.008   1.394   0.377   2.780
  138        1.005   1.390   0.376   2.772
  139        1.007   1.396   0.378   2.782
  140        1.004   1.384   0.374   2.762
  141        1.007   1.398   0.379   2.785
  142        1.002   1.366   0.366   2.733
  143        1.006   1.390   0.376   2.772
  144        1.005   1.383   0.373   2.761
  145        1.007   1.390   0.376   2.772
  146        1.006   1.389   0.375   2.770
  147        1.005   1.382   0.372   2.759
  148        1.003   1.377   0.370   2.749
  149        1.002   1.370   0.366   2.739
  150        1.003   1.377   0.372   2.752
  151        1.240   2.447   0.000   3.687
  152        1.240   2.444   0.000   3.684
  153        1.240   2.448   0.000   3.687
  154        1.239   2.456   0.000   3.695
  155        1.240   2.456   0.000   3.696
  156        1.240   2.450   0.000   3.690
  157        1.239   2.459   0.000   3.699
  158        1.240   2.454   0.000   3.694
  159        1.240   2.449   0.000   3.689
  160        1.240   2.445   0.000   3.685
  161        1.241   2.445   0.000   3.686
  162        1.240   2.454   0.000   3.694
  163        1.239   2.460   0.000   3.699
  164        1.239   2.445   0.000   3.684
  165        1.240   2.447   0.000   3.687
  166        1.241   2.448   0.000   3.689
  167        1.239   2.451   0.000   3.690
  168        1.240   2.447   0.000   3.687
  169        1.243   2.435   0.000   3.678
  170        1.246   2.469   0.000   3.715
  171        1.240   2.446   0.000   3.687
  172        1.241   2.450   0.000   3.691
  173        1.254   2.413   0.000   3.667
  174        1.241   2.475   0.000   3.716
  175        1.240   2.454   0.000   3.693
  176        1.247   2.444   0.000   3.690
  177        1.241   2.441   0.000   3.682
  178        1.241   2.450   0.000   3.690
  179        1.240   2.457   0.000   3.697
  180        1.240   2.444   0.000   3.684
  181        1.241   2.448   0.000   3.689
  182        1.240   2.446   0.000   3.685
  183        1.240   2.445   0.000   3.685
  184        1.240   2.446   0.000   3.686
  185        1.247   2.433   0.000   3.680
  186        1.243   2.429   0.000   3.672
  187        1.243   2.432   0.000   3.675
  188        1.257   2.409   0.000   3.666
  189        1.241   2.463   0.000   3.704
  190        1.239   2.465   0.000   3.704
  191        1.247   2.435   0.000   3.682
  192        1.239   2.456   0.000   3.696
  193        1.240   2.457   0.000   3.697
  194        1.240   2.454   0.000   3.694
  195        1.239   2.450   0.000   3.690
  196        1.240   2.458   0.000   3.698
  197        1.239   2.450   0.000   3.689
  198        1.240   2.446   0.000   3.686
  199        1.240   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.691
  201        1.240   2.446   0.000   3.686
  202        1.241   2.435   0.000   3.676
  203        1.241   2.445   0.000   3.686
  204        1.241   2.454   0.000   3.694
  205        1.240   2.444   0.000   3.684
  206        1.243   2.457   0.000   3.700
  207        1.240   2.449   0.000   3.690
  208        1.240   2.448   0.000   3.687
  209        1.241   2.446   0.000   3.687
  210        1.240   2.451   0.000   3.691
  211        1.239   2.454   0.000   3.693
  212        1.240   2.448   0.000   3.687
  213        1.240   2.453   0.000   3.693
  214        1.241   2.447   0.000   3.687
  215        1.240   2.461   0.000   3.701
  216        1.239   2.468   0.000   3.707
  217        1.240   2.454   0.000   3.694
  218        1.240   2.442   0.000   3.682
  219        1.240   2.444   0.000   3.685
  220        1.240   2.443   0.000   3.683
  221        1.239   2.453   0.000   3.693
  222        1.240   2.445   0.000   3.685
  223        1.240   2.448   0.000   3.688
  224        1.240   2.446   0.000   3.687
  225        1.240   2.451   0.000   3.691
  226        1.243   2.440   0.000   3.683
  227        1.240   2.445   0.000   3.685
  228        1.240   2.443   0.000   3.682
  229        1.243   2.458   0.000   3.701
  230        1.240   2.446   0.000   3.686
  231        1.240   2.445   0.000   3.685
  232        1.241   2.459   0.000   3.700
  233        1.241   2.464   0.000   3.705
  234        1.239   2.458   0.000   3.697
  235        1.240   2.453   0.000   3.693
  236        1.241   2.436   0.000   3.676
  237        1.240   2.446   0.000   3.686
  238        1.240   2.445   0.000   3.685
  239        1.240   2.444   0.000   3.684
  240        1.240   2.450   0.000   3.690
  241        1.239   2.459   0.000   3.698
  242        1.240   2.439   0.000   3.679
  243        1.240   2.443   0.000   3.684
  244        1.260   2.403   0.000   3.663
  245        1.245   2.439   0.000   3.684
  246        1.240   2.448   0.000   3.688
  247        1.250   2.420   0.000   3.670
  248        1.248   2.444   0.000   3.692
  249        1.240   2.453   0.000   3.693
  250        1.241   2.460   0.000   3.701
  251        1.255   2.405   0.000   3.660
  252        1.240   2.449   0.000   3.688
  253        1.239   2.460   0.000   3.699
  254        1.241   2.432   0.000   3.673
  255        1.240   2.453   0.000   3.692
  256        1.243   2.447   0.000   3.690
  257        1.240   2.445   0.000   3.685
  258        1.240   2.449   0.000   3.689
  259        1.253   2.425   0.000   3.679
  260        1.244   2.441   0.000   3.685
  261        1.240   2.438   0.000   3.677
  262        1.255   2.414   0.000   3.669
  263        1.249   2.445   0.000   3.695
  264        1.240   2.460   0.000   3.700
  265        1.245   2.454   0.000   3.700
  266        1.253   2.410   0.000   3.663
  267        1.240   2.456   0.000   3.696
  268        1.241   2.456   0.000   3.697
  269        1.241   2.453   0.000   3.694
  270        1.239   2.456   0.000   3.695
  271        1.240   2.451   0.000   3.691
  272        1.240   2.443   0.000   3.683
  273        1.240   2.448   0.000   3.688
  274        1.243   2.454   0.000   3.697
  275        1.240   2.449   0.000   3.688
  276        1.240   2.445   0.000   3.685
  277        1.240   2.445   0.000   3.685
  278        1.240   2.448   0.000   3.688
  279        1.240   2.450   0.000   3.690
  280        1.242   2.448   0.000   3.690
  281        1.241   2.443   0.000   3.684
  282        1.240   2.454   0.000   3.694
  283        1.241   2.447   0.000   3.688
  284        1.241   2.435   0.000   3.676
  285        1.240   2.456   0.000   3.695
  286        1.240   2.447   0.000   3.687
  287        1.240   2.446   0.000   3.686
  288        1.240   2.449   0.000   3.689
  289        1.240   2.458   0.000   3.698
  290        1.239   2.456   0.000   3.695
  291        1.239   2.451   0.000   3.690
  292        1.240   2.448   0.000   3.688
  293        1.239   2.457   0.000   3.696
  294        1.240   2.445   0.000   3.685
  295        1.240   2.446   0.000   3.686
  296        1.240   2.449   0.000   3.689
  297        1.240   2.450   0.000   3.690
  298        1.241   2.443   0.000   3.683
  299        1.241   2.445   0.000   3.686
  300        1.240   2.460   0.000   3.699
--------------------------------------------------
tot        337.251 574.746  56.316 968.314



 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      0.1332: real time      0.1340
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8100: real time      1.8210
    FORCOR:  cpu time      1.1880: real time      1.1915
    FORHAR:  cpu time      0.0709: real time      0.0711
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0001: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.98592734 eV

  energy  without entropy=    -1808.98592725  energy(sigma->0) =    -1808.98592730
 
 d Force = 0.2240972E+01[ 0.334E+00, 0.415E+01]  d Energy = 0.2210542E+01 0.304E-01
 d Force = 0.2061416E-01[-0.727E+01, 0.731E+01]  d Ewald  =-0.3068958E-01 0.513E-01


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


    POTLOK:  cpu time      1.1412: real time      1.1450


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.672406    0.396920
  FORCE total and by dimension    6.874851    1.377563
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -2.210542  1 .order   -2.240972   -4.147900   -0.334043
  (g-gl).g = 0.431E+01      g.g   = 0.433E+01  gl.gl    = 0.173E+02
 g(Force)  = 0.433E+01   g(Stress)= 0.000E+00 ortho     = 0.234E-01
 gamma     =   0.24838
 trial     =   0.95699
 opt step  =   1.04543  (harmonic =   1.04081) maximal distance =0.07382403
 next E    = -1809.001339   (d E  =  -2.22595)


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


    WAVPRE:  cpu time      0.0625: real time      0.0680
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135934.97 KBytes
  max/ min on nodes  :       6979.14       4319.05

    ORTHCH:  cpu time      0.8231: real time      0.8277
     LOOP+:  cpu time     51.5977: real time     51.9605


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


    POTLOK:  cpu time      0.1436: real time      0.1447
    SETDIJ:  cpu time      0.9860: real time      0.9885
     EDDAV:  cpu time      6.9984: real time      7.0445
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1387: real time      0.1394
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      8.2703: real time      8.3206

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.1096002E-01  (-0.4061540E+00)
 number of electron    1200.0000004 magnetization       0.0000109
 augmentation part      -31.9127338 magnetization      -0.0000078

  free energy =  -0.180899686451E+04  energy without entropy=  -0.180899686436E+04


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




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


    POTLOK:  cpu time      0.1445: real time      0.1455
    SETDIJ:  cpu time      0.9914: real time      0.9939
    EDDIAG:  cpu time      0.7524: real time      0.7572
  RMM-DIIS:  cpu time      3.4396: real time      3.4645
    ORTHCH:  cpu time      0.1698: real time      0.1709
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1379: real time      0.1384
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6397: real time      5.6746

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4704786E-02  (-0.6716117E-02)
 number of electron    1200.0000004 magnetization       0.0000083
 augmentation part      -31.9140904 magnetization       0.0000013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0563
  1.0563

  free energy =  -0.180900156930E+04  energy without entropy=  -0.180900156911E+04


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




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


    POTLOK:  cpu time      0.1449: real time      0.1459
    SETDIJ:  cpu time      0.9870: real time      0.9895
    EDDIAG:  cpu time      0.7459: real time      0.7508
  RMM-DIIS:  cpu time      3.5625: real time      3.5936
    ORTHCH:  cpu time      0.1805: real time      0.1823
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1405: real time      0.1410
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7650: real time      5.8070

 eigenvalue-minimisations  :  3477
 total energy-change (2. order) :-0.1120429E-03  (-0.8689329E-03)
 number of electron    1200.0000004 magnetization       0.0000053
 augmentation part      -31.9148847 magnetization       0.0000037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3137
  1.3137  1.3137

  free energy =  -0.180900168134E+04  energy without entropy=  -0.180900168112E+04


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




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


    POTLOK:  cpu time      0.1651: real time      0.1661
    SETDIJ:  cpu time      0.9863: real time      0.9889
    EDDIAG:  cpu time      0.8077: real time      0.8127
  RMM-DIIS:  cpu time      3.3898: real time      3.4162
    ORTHCH:  cpu time      0.1608: real time      0.1618
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6523: real time      5.6891

 eigenvalue-minimisations  :  3309
 total energy-change (2. order) : 0.2472871E-03  (-0.1698314E-03)
 number of electron    1200.0000004 magnetization       0.0000034
 augmentation part      -31.9153154 magnetization       0.0000036

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4517
  2.1900  0.9070  1.2582

  free energy =  -0.180900143406E+04  energy without entropy=  -0.180900143378E+04


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




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


    POTLOK:  cpu time      0.1610: real time      0.1648
    SETDIJ:  cpu time      0.9962: real time      0.9988
    EDDIAG:  cpu time      0.7527: real time      0.7575
  RMM-DIIS:  cpu time      2.5521: real time      2.5694
    ORTHCH:  cpu time      0.1696: real time      0.1706
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.6326: real time      4.6621

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) :-0.2273412E-04  (-0.4488486E-04)
 number of electron    1200.0000004 magnetization       0.0000034
 augmentation part      -31.9153154 magnetization       0.0000036

  free energy =  -0.180900145679E+04  energy without entropy=  -0.180900145650E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.361   0.363   2.726
    2        1.006   1.387   0.375   2.768
    3        1.005   1.380   0.371   2.756
    4        1.009   1.406   0.382   2.797
    5        1.010   1.406   0.383   2.799
    6        1.008   1.406   0.383   2.797
    7        1.008   1.394   0.377   2.779
    8        1.006   1.388   0.374   2.768
    9        1.008   1.401   0.381   2.789
   10        1.005   1.384   0.375   2.764
   11        1.005   1.379   0.371   2.755
   12        1.001   1.355   0.360   2.715
   13        1.004   1.367   0.364   2.735
   14        1.000   1.353   0.359   2.712
   15        1.006   1.394   0.378   2.779
   16        1.013   1.404   0.389   2.806
   17        1.005   1.381   0.372   2.758
   18        1.005   1.377   0.370   2.752
   19        1.027   1.382   0.385   2.794
   20        1.004   1.382   0.382   2.767
   21        1.005   1.383   0.373   2.761
   22        1.018   1.378   0.376   2.772
   23        1.028   1.402   0.384   2.814
   24        1.006   1.384   0.373   2.763
   25        1.014   1.434   0.398   2.845
   26        1.000   1.305   0.347   2.653
   27        1.006   1.386   0.374   2.766
   28        1.008   1.402   0.382   2.791
   29        1.003   1.369   0.367   2.739
   30        1.005   1.383   0.373   2.760
   31        1.016   1.401   0.389   2.806
   32        1.006   1.389   0.376   2.771
   33        1.006   1.385   0.373   2.764
   34        1.035   1.398   0.414   2.848
   35        0.999   1.343   0.360   2.702
   36        1.009   1.397   0.378   2.784
   37        1.025   1.343   0.369   2.737
   38        1.030   1.404   0.384   2.818
   39        1.003   1.378   0.371   2.752
   40        1.010   1.398   0.379   2.788
   41        1.011   1.380   0.371   2.762
   42        1.011   1.414   0.386   2.811
   43        1.014   1.419   0.388   2.821
   44        1.007   1.392   0.377   2.776
   45        1.004   1.381   0.372   2.758
   46        1.006   1.388   0.374   2.768
   47        1.003   1.368   0.366   2.737
   48        1.005   1.388   0.375   2.768
   49        1.014   1.405   0.389   2.809
   50        1.005   1.382   0.372   2.759
   51        1.007   1.391   0.376   2.774
   52        1.012   1.398   0.390   2.800
   53        1.010   1.406   0.383   2.799
   54        1.009   1.401   0.381   2.790
   55        1.006   1.382   0.374   2.761
   56        1.003   1.326   0.356   2.686
   57        1.009   1.405   0.383   2.797
   58        1.002   1.359   0.363   2.724
   59        1.007   1.390   0.375   2.773
   60        1.001   1.361   0.363   2.725
   61        1.003   1.369   0.366   2.738
   62        1.006   1.387   0.374   2.767
   63        1.007   1.395   0.378   2.780
   64        1.012   1.413   0.387   2.812
   65        1.008   1.407   0.383   2.798
   66        1.003   1.365   0.363   2.731
   67        1.007   1.388   0.374   2.769
   68        1.002   1.370   0.369   2.741
   69        1.007   1.397   0.379   2.783
   70        1.005   1.378   0.370   2.753
   71        1.004   1.382   0.373   2.758
   72        1.004   1.378   0.371   2.753
   73        1.005   1.378   0.370   2.753
   74        1.003   1.368   0.366   2.738
   75        1.004   1.381   0.372   2.757
   76        1.000   1.365   0.366   2.731
   77        1.006   1.389   0.376   2.771
   78        1.003   1.374   0.369   2.746
   79        1.009   1.406   0.384   2.800
   80        1.007   1.405   0.385   2.797
   81        1.005   1.383   0.373   2.762
   82        1.006   1.392   0.377   2.774
   83        1.003   1.373   0.370   2.746
   84        1.009   1.403   0.381   2.793
   85        1.009   1.404   0.382   2.795
   86        1.008   1.402   0.383   2.793
   87        1.005   1.385   0.374   2.764
   88        1.002   1.368   0.367   2.737
   89        1.005   1.382   0.373   2.760
   90        1.007   1.391   0.376   2.773
   91        1.008   1.399   0.380   2.788
   92        1.004   1.373   0.367   2.744
   93        1.001   1.360   0.363   2.725
   94        1.016   1.416   0.395   2.827
   95        1.012   1.406   0.394   2.812
   96        1.007   1.387   0.373   2.767
   97        0.999   1.319   0.352   2.670
   98        0.995   1.283   0.403   2.681
   99        1.011   1.421   0.391   2.823
  100        1.005   1.381   0.373   2.759
  101        1.018   1.393   0.379   2.790
  102        1.006   1.395   0.379   2.779
  103        1.006   1.385   0.374   2.764
  104        1.012   1.419   0.390   2.820
  105        1.006   1.388   0.376   2.770
  106        1.006   1.392   0.376   2.775
  107        1.007   1.396   0.380   2.782
  108        1.004   1.383   0.373   2.760
  109        1.013   1.395   0.385   2.793
  110        1.004   1.374   0.378   2.756
  111        1.003   1.371   0.367   2.742
  112        1.008   1.378   0.382   2.768
  113        1.001   1.303   0.352   2.656
  114        1.010   1.392   0.375   2.777
  115        1.004   1.374   0.370   2.748
  116        1.021   1.404   0.393   2.817
  117        1.009   1.413   0.387   2.809
  118        1.005   1.387   0.375   2.767
  119        1.007   1.384   0.373   2.764
  120        1.007   1.396   0.379   2.781
  121        1.004   1.378   0.370   2.752
  122        1.008   1.402   0.381   2.791
  123        1.006   1.389   0.376   2.771
  124        1.004   1.383   0.373   2.761
  125        1.002   1.375   0.370   2.747
  126        1.004   1.384   0.373   2.762
  127        1.008   1.400   0.380   2.788
  128        1.003   1.372   0.370   2.745
  129        1.007   1.390   0.376   2.773
  130        1.006   1.390   0.376   2.772
  131        1.006   1.382   0.373   2.761
  132        1.006   1.389   0.375   2.771
  133        1.006   1.387   0.374   2.767
  134        1.005   1.378   0.370   2.754
  135        1.005   1.383   0.373   2.760
  136        1.004   1.374   0.368   2.746
  137        1.008   1.397   0.379   2.784
  138        1.006   1.391   0.377   2.773
  139        1.007   1.395   0.378   2.780
  140        1.004   1.382   0.373   2.760
  141        1.007   1.398   0.380   2.785
  142        1.002   1.366   0.366   2.734
  143        1.006   1.389   0.376   2.770
  144        1.006   1.387   0.374   2.767
  145        1.007   1.390   0.376   2.773
  146        1.007   1.392   0.377   2.776
  147        1.005   1.382   0.372   2.759
  148        1.003   1.376   0.369   2.748
  149        1.003   1.372   0.367   2.742
  150        1.004   1.381   0.374   2.758
  151        1.240   2.447   0.000   3.687
  152        1.240   2.445   0.000   3.684
  153        1.240   2.448   0.000   3.687
  154        1.239   2.456   0.000   3.696
  155        1.240   2.457   0.000   3.696
  156        1.240   2.449   0.000   3.689
  157        1.239   2.460   0.000   3.699
  158        1.240   2.454   0.000   3.694
  159        1.240   2.449   0.000   3.689
  160        1.240   2.445   0.000   3.685
  161        1.241   2.447   0.000   3.687
  162        1.240   2.454   0.000   3.694
  163        1.239   2.459   0.000   3.698
  164        1.239   2.444   0.000   3.683
  165        1.240   2.448   0.000   3.688
  166        1.241   2.448   0.000   3.689
  167        1.239   2.452   0.000   3.691
  168        1.240   2.447   0.000   3.687
  169        1.243   2.435   0.000   3.678
  170        1.246   2.469   0.000   3.715
  171        1.240   2.447   0.000   3.687
  172        1.241   2.450   0.000   3.691
  173        1.254   2.413   0.000   3.667
  174        1.241   2.475   0.000   3.716
  175        1.240   2.453   0.000   3.693
  176        1.247   2.441   0.000   3.688
  177        1.241   2.441   0.000   3.682
  178        1.241   2.449   0.000   3.689
  179        1.240   2.457   0.000   3.697
  180        1.240   2.445   0.000   3.685
  181        1.241   2.448   0.000   3.690
  182        1.240   2.445   0.000   3.685
  183        1.240   2.445   0.000   3.685
  184        1.240   2.445   0.000   3.686
  185        1.247   2.433   0.000   3.680
  186        1.242   2.430   0.000   3.672
  187        1.243   2.433   0.000   3.676
  188        1.257   2.410   0.000   3.667
  189        1.241   2.463   0.000   3.704
  190        1.239   2.465   0.000   3.705
  191        1.247   2.435   0.000   3.682
  192        1.240   2.456   0.000   3.696
  193        1.240   2.458   0.000   3.697
  194        1.240   2.454   0.000   3.694
  195        1.239   2.450   0.000   3.689
  196        1.240   2.458   0.000   3.697
  197        1.239   2.450   0.000   3.690
  198        1.240   2.446   0.000   3.685
  199        1.240   2.449   0.000   3.689
  200        1.239   2.451   0.000   3.690
  201        1.240   2.446   0.000   3.686
  202        1.241   2.436   0.000   3.677
  203        1.241   2.444   0.000   3.686
  204        1.241   2.454   0.000   3.695
  205        1.240   2.443   0.000   3.683
  206        1.243   2.457   0.000   3.701
  207        1.240   2.449   0.000   3.689
  208        1.240   2.449   0.000   3.689
  209        1.241   2.448   0.000   3.688
  210        1.240   2.452   0.000   3.692
  211        1.239   2.453   0.000   3.692
  212        1.240   2.449   0.000   3.688
  213        1.240   2.453   0.000   3.693
  214        1.241   2.447   0.000   3.688
  215        1.240   2.462   0.000   3.702
  216        1.239   2.469   0.000   3.708
  217        1.240   2.454   0.000   3.694
  218        1.240   2.442   0.000   3.682
  219        1.240   2.445   0.000   3.685
  220        1.240   2.443   0.000   3.683
  221        1.239   2.453   0.000   3.693
  222        1.240   2.445   0.000   3.685
  223        1.240   2.448   0.000   3.688
  224        1.240   2.447   0.000   3.687
  225        1.240   2.451   0.000   3.691
  226        1.243   2.440   0.000   3.684
  227        1.240   2.446   0.000   3.686
  228        1.240   2.443   0.000   3.683
  229        1.243   2.459   0.000   3.702
  230        1.240   2.446   0.000   3.686
  231        1.240   2.445   0.000   3.685
  232        1.241   2.459   0.000   3.700
  233        1.241   2.464   0.000   3.705
  234        1.239   2.459   0.000   3.698
  235        1.240   2.453   0.000   3.693
  236        1.241   2.435   0.000   3.676
  237        1.240   2.446   0.000   3.686
  238        1.240   2.445   0.000   3.685
  239        1.240   2.443   0.000   3.683
  240        1.240   2.450   0.000   3.690
  241        1.239   2.459   0.000   3.698
  242        1.240   2.440   0.000   3.680
  243        1.240   2.444   0.000   3.685
  244        1.260   2.402   0.000   3.662
  245        1.245   2.439   0.000   3.684
  246        1.240   2.448   0.000   3.688
  247        1.250   2.419   0.000   3.669
  248        1.248   2.443   0.000   3.691
  249        1.240   2.452   0.000   3.692
  250        1.241   2.460   0.000   3.701
  251        1.255   2.407   0.000   3.662
  252        1.240   2.449   0.000   3.688
  253        1.239   2.460   0.000   3.700
  254        1.241   2.431   0.000   3.673
  255        1.240   2.453   0.000   3.692
  256        1.243   2.446   0.000   3.689
  257        1.240   2.444   0.000   3.684
  258        1.240   2.450   0.000   3.689
  259        1.254   2.424   0.000   3.677
  260        1.244   2.442   0.000   3.685
  261        1.240   2.438   0.000   3.678
  262        1.255   2.414   0.000   3.669
  263        1.249   2.446   0.000   3.696
  264        1.240   2.459   0.000   3.699
  265        1.245   2.456   0.000   3.701
  266        1.253   2.410   0.000   3.662
  267        1.240   2.456   0.000   3.695
  268        1.241   2.456   0.000   3.697
  269        1.241   2.453   0.000   3.694
  270        1.239   2.456   0.000   3.695
  271        1.240   2.451   0.000   3.691
  272        1.240   2.443   0.000   3.683
  273        1.240   2.448   0.000   3.688
  274        1.243   2.453   0.000   3.697
  275        1.240   2.448   0.000   3.688
  276        1.240   2.445   0.000   3.685
  277        1.240   2.445   0.000   3.685
  278        1.240   2.449   0.000   3.689
  279        1.240   2.450   0.000   3.690
  280        1.242   2.449   0.000   3.691
  281        1.241   2.443   0.000   3.684
  282        1.240   2.453   0.000   3.693
  283        1.241   2.447   0.000   3.688
  284        1.241   2.435   0.000   3.677
  285        1.240   2.455   0.000   3.695
  286        1.240   2.447   0.000   3.687
  287        1.240   2.446   0.000   3.686
  288        1.240   2.450   0.000   3.689
  289        1.240   2.458   0.000   3.698
  290        1.239   2.455   0.000   3.694
  291        1.239   2.451   0.000   3.690
  292        1.240   2.447   0.000   3.687
  293        1.239   2.456   0.000   3.695
  294        1.240   2.445   0.000   3.685
  295        1.240   2.446   0.000   3.686
  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   3.684
  299        1.241   2.446   0.000   3.686
  300        1.240   2.460   0.000   3.700
--------------------------------------------------
tot        337.255 574.786  56.327 968.368



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000   0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000   0.000
  209       -0.000   0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1392: real time      0.1398
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8101: real time      1.8201
    FORCOR:  cpu time      1.2026: real time      1.2061
    FORHAR:  cpu time      0.0711: real time      0.0713
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.00145679 eV

  energy  without entropy=    -1809.00145650  energy(sigma->0) =    -1809.00145664
 
 d Force = 0.1537724E-01[-0.118E-03, 0.309E-01]  d Energy = 0.1552945E-01-0.152E-03
 d Force =-0.7324697E+00[-0.793E+00,-0.672E+00]  d Ewald  =-0.7325043E+00 0.347E-04


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


    POTLOK:  cpu time      1.1369: real time      1.1405


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.935729    0.425364
  FORCE total and by dimension    7.367518    1.631416
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0632: real time      0.0685
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135912.90 KBytes
  max/ min on nodes  :       6983.59       4310.43

    ORTHCH:  cpu time      0.7160: real time      0.7202
     LOOP+:  cpu time     35.1990: real time     35.4249


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


    POTLOK:  cpu time      0.1432: real time      0.1443
    SETDIJ:  cpu time      0.9848: real time      0.9874
     EDDAV:  cpu time      5.9278: real time      5.9662
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1386: real time      0.1391
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.1982: real time      7.2408

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1024609E+01  (-0.3955675E+02)
 number of electron    1199.9999996 magnetization       0.0000017
 augmentation part      -31.8578569 magnetization       0.0000409

  free energy =  -0.181002604288E+04  energy without entropy=  -0.181002604282E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1462
    SETDIJ:  cpu time      0.9905: real time      0.9931
    EDDIAG:  cpu time      0.7468: real time      0.7515
  RMM-DIIS:  cpu time      3.4323: real time      3.4581
    ORTHCH:  cpu time      0.1585: real time      0.1595
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1379: real time      0.1384
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6142: real time      5.6506

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4702688E+00  (-0.6304874E+00)
 number of electron    1199.9999996 magnetization       0.0000013
 augmentation part      -31.8360847 magnetization       0.0001204

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0060
  1.0060

  free energy =  -0.181049631166E+04  energy without entropy=  -0.181049631166E+04


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




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


    POTLOK:  cpu time      0.1456: real time      0.1466
    SETDIJ:  cpu time      1.0009: real time      1.0047
    EDDIAG:  cpu time      0.8138: real time      0.8193
  RMM-DIIS:  cpu time      3.6055: real time      3.6381
    ORTHCH:  cpu time      0.1645: real time      0.1655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1388: real time      0.1394
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8728: real time      5.9173

 eigenvalue-minimisations  :  3524
 total energy-change (2. order) :-0.3149891E-01  (-0.8380970E-01)
 number of electron    1199.9999996 magnetization       0.0000009
 augmentation part      -31.8358672 magnetization       0.0001367

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2076
  1.2076  1.2076

  free energy =  -0.181052781057E+04  energy without entropy=  -0.181052781057E+04


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




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


    POTLOK:  cpu time      0.1457: real time      0.1466
    SETDIJ:  cpu time      0.9863: real time      0.9888
    EDDIAG:  cpu time      0.7575: real time      0.7623
  RMM-DIIS:  cpu time      3.4510: real time      3.4734
    ORTHCH:  cpu time      0.1691: real time      0.1704
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1381: real time      0.1386
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6514: real time      5.6838

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.2230470E-01  (-0.1276716E-01)
 number of electron    1199.9999996 magnetization       0.0000005
 augmentation part      -31.8645970 magnetization       0.0000905

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4381
  2.0715  0.9076  1.3351

  free energy =  -0.181050550588E+04  energy without entropy=  -0.181050550588E+04


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




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


    POTLOK:  cpu time      0.1666: real time      0.1688
    SETDIJ:  cpu time      0.9798: real time      0.9829
    EDDIAG:  cpu time      0.7425: real time      0.7471
  RMM-DIIS:  cpu time      3.4929: real time      3.5162
    ORTHCH:  cpu time      0.1603: real time      0.1612
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1379: real time      0.1385
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6837: real time      5.7182

 eigenvalue-minimisations  :  3451
 total energy-change (2. order) : 0.5377983E-03  (-0.4267353E-02)
 number of electron    1199.9999996 magnetization       0.0000004
 augmentation part      -31.8772463 magnetization       0.0000651

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4506
  2.0577  0.8781  1.4334  1.4334

  free energy =  -0.181050496808E+04  energy without entropy=  -0.181050496808E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1453
    SETDIJ:  cpu time      0.9916: real time      0.9944
    EDDIAG:  cpu time      0.7404: real time      0.7454
  RMM-DIIS:  cpu time      3.7758: real time      3.8041
    ORTHCH:  cpu time      0.1648: real time      0.1660
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1381: real time      0.1387
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9594: real time      5.9982

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.7188466E-03  (-0.1000434E-02)
 number of electron    1199.9999996 magnetization       0.0000002
 augmentation part      -31.8670280 magnetization       0.0000484

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4419
  2.5259  1.4620  1.4620  0.9390  0.8209

  free energy =  -0.181050568692E+04  energy without entropy=  -0.181050568692E+04


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




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


    POTLOK:  cpu time      0.1447: real time      0.1457
    SETDIJ:  cpu time      0.9826: real time      0.9853
    EDDIAG:  cpu time      0.7418: real time      0.7469
  RMM-DIIS:  cpu time      3.1277: real time      3.1517
    ORTHCH:  cpu time      0.1576: real time      0.1585
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.1551: real time      5.1888

 eigenvalue-minimisations  :  2998
 total energy-change (2. order) :-0.1113948E-03  (-0.1279250E-03)
 number of electron    1199.9999996 magnetization       0.0000002
 augmentation part      -31.8670280 magnetization       0.0000484

  free energy =  -0.181050579832E+04  energy without entropy=  -0.181050579832E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.382   0.372   2.759
    2        1.005   1.382   0.372   2.758
    3        1.004   1.378   0.370   2.753
    4        1.008   1.400   0.380   2.789
    5        1.005   1.377   0.370   2.752
    6        1.010   1.414   0.387   2.811
    7        1.010   1.408   0.384   2.802
    8        1.005   1.386   0.373   2.764
    9        1.010   1.416   0.388   2.814
   10        1.007   1.395   0.379   2.781
   11        1.004   1.375   0.369   2.748
   12        1.002   1.365   0.364   2.730
   13        1.007   1.383   0.371   2.760
   14        1.003   1.374   0.369   2.746
   15        1.004   1.377   0.370   2.751
   16        1.010   1.400   0.387   2.798
   17        1.005   1.380   0.371   2.756
   18        1.007   1.392   0.377   2.776
   19        1.038   1.408   0.400   2.846
   20        1.002   1.376   0.379   2.757
   21        1.005   1.379   0.371   2.755
   22        1.017   1.359   0.368   2.744
   23        1.025   1.417   0.390   2.832
   24        1.003   1.372   0.368   2.744
   25        1.012   1.419   0.391   2.822
   26        1.000   1.300   0.344   2.644
   27        1.005   1.384   0.373   2.762
   28        1.009   1.406   0.384   2.799
   29        1.002   1.358   0.361   2.721
   30        1.005   1.383   0.373   2.761
   31        1.013   1.390   0.382   2.785
   32        1.007   1.392   0.377   2.775
   33        1.009   1.413   0.387   2.809
   34        1.036   1.409   0.420   2.865
   35        0.999   1.352   0.363   2.714
   36        1.009   1.395   0.377   2.780
   37        1.034   1.390   0.392   2.816
   38        1.031   1.414   0.388   2.833
   39        1.002   1.363   0.364   2.729
   40        1.010   1.398   0.379   2.787
   41        1.014   1.394   0.378   2.785
   42        1.007   1.397   0.379   2.783
   43        1.011   1.404   0.381   2.796
   44        1.007   1.392   0.377   2.775
   45        1.007   1.401   0.382   2.790
   46        1.003   1.373   0.368   2.744
   47        1.003   1.369   0.366   2.738
   48        1.004   1.380   0.371   2.756
   49        1.012   1.388   0.381   2.781
   50        1.005   1.385   0.374   2.764
   51        1.005   1.378   0.370   2.753
   52        1.010   1.400   0.390   2.799
   53        1.009   1.404   0.382   2.794
   54        1.007   1.392   0.376   2.776
   55        1.006   1.381   0.374   2.761
   56        1.000   1.306   0.346   2.653
   57        1.006   1.388   0.374   2.768
   58        1.005   1.385   0.374   2.763
   59        1.009   1.404   0.382   2.794
   60        1.002   1.368   0.366   2.736
   61        1.005   1.385   0.373   2.763
   62        1.004   1.373   0.367   2.744
   63        1.004   1.378   0.370   2.751
   64        1.013   1.421   0.390   2.824
   65        1.007   1.398   0.379   2.784
   66        1.004   1.376   0.368   2.749
   67        1.007   1.392   0.376   2.775
   68        1.003   1.375   0.370   2.748
   69        1.005   1.386   0.374   2.766
   70        1.009   1.403   0.381   2.793
   71        1.004   1.383   0.373   2.761
   72        1.002   1.367   0.365   2.735
   73        1.008   1.402   0.381   2.792
   74        1.005   1.386   0.374   2.765
   75        1.005   1.388   0.375   2.769
   76        1.002   1.374   0.370   2.746
   77        1.006   1.388   0.375   2.769
   78        1.005   1.381   0.372   2.757
   79        1.009   1.407   0.385   2.800
   80        1.004   1.390   0.378   2.772
   81        1.004   1.376   0.369   2.749
   82        1.009   1.408   0.385   2.802
   83        1.001   1.365   0.366   2.732
   84        1.008   1.400   0.380   2.788
   85        1.007   1.397   0.379   2.782
   86        1.009   1.408   0.385   2.802
   87        1.006   1.385   0.374   2.764
   88        1.000   1.357   0.361   2.718
   89        1.003   1.376   0.369   2.748
   90        1.007   1.398   0.379   2.784
   91        1.007   1.397   0.379   2.783
   92        1.005   1.382   0.372   2.759
   93        1.004   1.377   0.370   2.752
   94        1.014   1.412   0.393   2.818
   95        1.012   1.405   0.392   2.810
   96        1.005   1.383   0.372   2.761
   97        1.000   1.329   0.358   2.687
   98        0.993   1.286   0.406   2.684
   99        1.006   1.392   0.378   2.776
  100        1.006   1.388   0.376   2.770
  101        1.015   1.373   0.372   2.760
  102        1.007   1.399   0.381   2.787
  103        1.005   1.380   0.371   2.756
  104        1.010   1.403   0.382   2.795
  105        1.006   1.385   0.374   2.765
  106        1.005   1.385   0.374   2.764
  107        1.007   1.392   0.378   2.777
  108        1.005   1.384   0.373   2.761
  109        1.011   1.382   0.377   2.770
  110        1.008   1.407   0.393   2.808
  111        1.005   1.384   0.373   2.762
  112        1.004   1.372   0.379   2.755
  113        1.002   1.321   0.359   2.682
  114        1.009   1.397   0.377   2.783
  115        1.006   1.397   0.381   2.785
  116        1.022   1.394   0.388   2.804
  117        1.006   1.394   0.378   2.778
  118        1.008   1.404   0.383   2.794
  119        1.009   1.402   0.381   2.791
  120        1.008   1.406   0.383   2.797
  121        1.004   1.378   0.370   2.753
  122        1.008   1.405   0.383   2.796
  123        1.006   1.390   0.375   2.771
  124        1.002   1.370   0.367   2.739
  125        1.003   1.379   0.371   2.754
  126        1.007   1.397   0.379   2.783
  127        1.008   1.401   0.381   2.790
  128        1.003   1.371   0.369   2.743
  129        1.005   1.381   0.371   2.757
  130        1.007   1.395   0.379   2.781
  131        1.005   1.369   0.367   2.740
  132        1.004   1.372   0.367   2.743
  133        1.006   1.391   0.377   2.773
  134        1.007   1.396   0.379   2.782
  135        1.004   1.380   0.372   2.756
  136        1.003   1.375   0.369   2.747
  137        1.011   1.417   0.388   2.816
  138        1.006   1.390   0.376   2.773
  139        1.005   1.384   0.373   2.762
  140        1.004   1.377   0.370   2.750
  141        1.007   1.398   0.379   2.785
  142        1.004   1.384   0.373   2.761
  143        1.005   1.384   0.373   2.762
  144        1.008   1.401   0.380   2.789
  145        1.006   1.386   0.373   2.765
  146        1.010   1.415   0.387   2.812
  147        1.006   1.389   0.376   2.770
  148        1.002   1.365   0.364   2.730
  149        1.006   1.391   0.376   2.773
  150        1.006   1.401   0.382   2.790
  151        1.240   2.450   0.000   3.689
  152        1.240   2.455   0.000   3.694
  153        1.240   2.448   0.000   3.688
  154        1.239   2.459   0.000   3.698
  155        1.240   2.451   0.000   3.691
  156        1.240   2.444   0.000   3.683
  157        1.239   2.459   0.000   3.698
  158        1.240   2.450   0.000   3.689
  159        1.240   2.450   0.000   3.689
  160        1.240   2.447   0.000   3.687
  161        1.240   2.462   0.000   3.701
  162        1.240   2.451   0.000   3.691
  163        1.239   2.452   0.000   3.691
  164        1.239   2.448   0.000   3.687
  165        1.240   2.452   0.000   3.692
  166        1.240   2.456   0.000   3.697
  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        1.245   2.465   0.000   3.710
  171        1.240   2.445   0.000   3.686
  172        1.241   2.445   0.000   3.685
  173        1.254   2.406   0.000   3.659
  174        1.241   2.466   0.000   3.707
  175        1.240   2.448   0.000   3.688
  176        1.245   2.456   0.000   3.701
  177        1.241   2.440   0.000   3.681
  178        1.240   2.447   0.000   3.687
  179        1.240   2.455   0.000   3.695
  180        1.240   2.449   0.000   3.689
  181        1.241   2.448   0.000   3.689
  182        1.239   2.446   0.000   3.685
  183        1.240   2.448   0.000   3.688
  184        1.240   2.452   0.000   3.692
  185        1.248   2.427   0.000   3.675
  186        1.241   2.433   0.000   3.674
  187        1.242   2.439   0.000   3.681
  188        1.256   2.411   0.000   3.667
  189        1.241   2.464   0.000   3.705
  190        1.239   2.465   0.000   3.704
  191        1.246   2.426   0.000   3.673
  192        1.240   2.456   0.000   3.696
  193        1.239   2.454   0.000   3.694
  194        1.240   2.452   0.000   3.692
  195        1.239   2.450   0.000   3.689
  196        1.239   2.450   0.000   3.690
  197        1.239   2.453   0.000   3.692
  198        1.240   2.445   0.000   3.685
  199        1.240   2.447   0.000   3.687
  200        1.239   2.450   0.000   3.690
  201        1.240   2.447   0.000   3.687
  202        1.241   2.449   0.000   3.689
  203        1.241   2.446   0.000   3.687
  204        1.240   2.450   0.000   3.690
  205        1.239   2.447   0.000   3.686
  206        1.244   2.462   0.000   3.706
  207        1.241   2.441   0.000   3.682
  208        1.239   2.452   0.000   3.692
  209        1.240   2.450   0.000   3.690
  210        1.240   2.456   0.000   3.695
  211        1.239   2.445   0.000   3.684
  212        1.239   2.452   0.000   3.691
  213        1.240   2.448   0.000   3.688
  214        1.240   2.454   0.000   3.694
  215        1.239   2.463   0.000   3.702
  216        1.239   2.462   0.000   3.701
  217        1.240   2.451   0.000   3.691
  218        1.240   2.448   0.000   3.687
  219        1.240   2.448   0.000   3.688
  220        1.240   2.449   0.000   3.688
  221        1.239   2.451   0.000   3.691
  222        1.240   2.449   0.000   3.688
  223        1.239   2.453   0.000   3.692
  224        1.239   2.454   0.000   3.693
  225        1.239   2.452   0.000   3.691
  226        1.242   2.444   0.000   3.687
  227        1.240   2.452   0.000   3.692
  228        1.240   2.450   0.000   3.690
  229        1.242   2.457   0.000   3.699
  230        1.240   2.445   0.000   3.685
  231        1.240   2.445   0.000   3.685
  232        1.241   2.451   0.000   3.692
  233        1.240   2.459   0.000   3.699
  234        1.239   2.463   0.000   3.702
  235        1.240   2.459   0.000   3.698
  236        1.241   2.441   0.000   3.682
  237        1.240   2.452   0.000   3.692
  238        1.240   2.445   0.000   3.685
  239        1.240   2.445   0.000   3.685
  240        1.240   2.450   0.000   3.690
  241        1.239   2.459   0.000   3.698
  242        1.240   2.444   0.000   3.684
  243        1.240   2.454   0.000   3.694
  244        1.256   2.427   0.000   3.683
  245        1.245   2.446   0.000   3.691
  246        1.240   2.445   0.000   3.685
  247        1.249   2.406   0.000   3.655
  248        1.247   2.448   0.000   3.695
  249        1.240   2.451   0.000   3.691
  250        1.241   2.457   0.000   3.698
  251        1.254   2.405   0.000   3.659
  252        1.239   2.449   0.000   3.689
  253        1.239   2.462   0.000   3.701
  254        1.241   2.437   0.000   3.678
  255        1.239   2.450   0.000   3.690
  256        1.242   2.449   0.000   3.692
  257        1.240   2.446   0.000   3.686
  258        1.239   2.453   0.000   3.692
  259        1.255   2.414   0.000   3.669
  260        1.244   2.449   0.000   3.693
  261        1.240   2.444   0.000   3.684
  262        1.250   2.428   0.000   3.678
  263        1.249   2.443   0.000   3.691
  264        1.240   2.452   0.000   3.692
  265        1.244   2.455   0.000   3.699
  266        1.253   2.405   0.000   3.658
  267        1.240   2.451   0.000   3.690
  268        1.241   2.459   0.000   3.700
  269        1.240   2.455   0.000   3.695
  270        1.239   2.459   0.000   3.698
  271        1.240   2.448   0.000   3.688
  272        1.240   2.447   0.000   3.687
  273        1.239   2.454   0.000   3.693
  274        1.242   2.450   0.000   3.692
  275        1.239   2.450   0.000   3.689
  276        1.240   2.449   0.000   3.688
  277        1.239   2.452   0.000   3.691
  278        1.240   2.455   0.000   3.694
  279        1.240   2.452   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.241   2.447   0.000   3.687
  282        1.240   2.446   0.000   3.686
  283        1.240   2.452   0.000   3.692
  284        1.241   2.442   0.000   3.682
  285        1.240   2.450   0.000   3.690
  286        1.240   2.452   0.000   3.692
  287        1.240   2.444   0.000   3.684
  288        1.240   2.453   0.000   3.693
  289        1.240   2.458   0.000   3.697
  290        1.240   2.451   0.000   3.691
  291        1.239   2.456   0.000   3.696
  292        1.239   2.451   0.000   3.691
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.691
  295        1.239   2.453   0.000   3.692
  296        1.240   2.447   0.000   3.687
  297        1.240   2.448   0.000   3.687
  298        1.240   2.448   0.000   3.688
  299        1.240   2.447   0.000   3.687
  300        1.240   2.454   0.000   3.694
--------------------------------------------------
tot        337.206 575.184  56.417 968.808



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -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      0.1375
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8080: real time      1.8193
    FORCOR:  cpu time      1.1971: real time      1.2006
    FORHAR:  cpu time      0.0704: real time      0.0707
    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  =     -1810.50579832 eV

  energy  without entropy=    -1810.50579832  energy(sigma->0) =    -1810.50579832
 
 d Force = 0.1493340E+01[ 0.435E+00, 0.255E+01]  d Energy = 0.1504342E+01-0.110E-01
 d Force =-0.5587721E+01[-0.851E+01,-0.266E+01]  d Ewald  =-0.5583733E+01-0.399E-02


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


    POTLOK:  cpu time      1.1371: real time      1.1404


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.782803    0.247226
  FORCE total and by dimension    4.282073    0.708204
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -1.504342  1 .order   -1.493340   -2.551558   -0.435122
  (g-gl).g = 0.251E+01      g.g   = 0.262E+01  gl.gl    = 0.433E+01
 g(Force)  = 0.262E+01   g(Stress)= 0.000E+00 ortho     =-0.133E-02
 gamma     =   0.58081
 trial     =   0.97468
 opt step  =   1.16784  (harmonic =   1.17506) maximal distance =0.06210973
 next E    = -1810.549001   (d E  =  -1.54754)


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


    WAVPRE:  cpu time      0.0626: real time      0.0923
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135903.66 KBytes
  max/ min on nodes  :       6984.12       4308.24

    ORTHCH:  cpu time      0.7165: real time      0.7211
     LOOP+:  cpu time     46.3650: real time     46.6862


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


    POTLOK:  cpu time      0.1446: real time      0.1458
    SETDIJ:  cpu time      0.9869: real time      0.9894
     EDDAV:  cpu time      6.6412: real time      6.6854
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1646: real time      0.1686
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.9412: real time      7.9931

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.2688192E-01  (-0.1559810E+01)
 number of electron    1199.9999991 magnetization       0.0000001
 augmentation part      -31.8617682 magnetization      -0.0000295

  free energy =  -0.181053256885E+04  energy without entropy=  -0.181053256885E+04


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




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


    POTLOK:  cpu time      0.1493: real time      0.1769
    SETDIJ:  cpu time      0.9836: real time      0.9861
    EDDIAG:  cpu time      0.7663: real time      0.7712
  RMM-DIIS:  cpu time      3.4457: real time      3.4707
    ORTHCH:  cpu time      0.1594: real time      0.1604
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1375: real time      0.1381
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6451: real time      5.7069

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1804700E-01  (-0.2445288E-01)
 number of electron    1199.9999991 magnetization       0.0000001
 augmentation part      -31.8638875 magnetization      -0.0000073

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0151
  1.0151

  free energy =  -0.181055061584E+04  energy without entropy=  -0.181055061584E+04


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




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


    POTLOK:  cpu time      0.1608: real time      0.1618
    SETDIJ:  cpu time      0.9953: real time      0.9981
    EDDIAG:  cpu time      0.7479: real time      0.7528
  RMM-DIIS:  cpu time      3.5940: real time      3.6198
    ORTHCH:  cpu time      0.1579: real time      0.1589
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1398: real time      0.1404
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7998: real time      5.8358

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) :-0.1262831E-02  (-0.3337434E-02)
 number of electron    1199.9999991 magnetization       0.0000001
 augmentation part      -31.8644988 magnetization       0.0000023

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2586
  1.2586  1.2586

  free energy =  -0.181055187867E+04  energy without entropy=  -0.181055187867E+04


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




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


    POTLOK:  cpu time      0.1450: real time      0.1460
    SETDIJ:  cpu time      0.9843: real time      0.9869
    EDDIAG:  cpu time      0.7547: real time      0.7597
  RMM-DIIS:  cpu time      3.4297: real time      3.4541
    ORTHCH:  cpu time      0.1679: real time      0.1689
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1372: real time      0.1378
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6225: real time      5.6571

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) : 0.8561504E-03  (-0.5425725E-03)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8645054 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  2.1694  1.2394  0.8923

  free energy =  -0.181055102252E+04  energy without entropy=  -0.181055102252E+04


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




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


    POTLOK:  cpu time      0.1621: real time      0.1640
    SETDIJ:  cpu time      0.9861: real time      0.9887
    EDDIAG:  cpu time      0.7567: real time      0.7636
  RMM-DIIS:  cpu time      3.4659: real time      3.4912
    ORTHCH:  cpu time      0.1613: real time      0.1622
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.5330: real time      5.5707

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.5487330E-04  (-0.1623835E-03)
 number of electron    1199.9999991 magnetization       0.0000000
 augmentation part      -31.8645054 magnetization      -0.0000006

  free energy =  -0.181055107740E+04  energy without entropy=  -0.181055107740E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.386   0.374   2.765
    2        1.005   1.380   0.371   2.756
    3        1.004   1.378   0.370   2.752
    4        1.008   1.399   0.380   2.787
    5        1.004   1.372   0.368   2.743
    6        1.010   1.416   0.388   2.814
    7        1.010   1.411   0.385   2.806
    8        1.005   1.385   0.373   2.763
    9        1.010   1.419   0.389   2.819
   10        1.007   1.397   0.380   2.784
   11        1.004   1.375   0.369   2.747
   12        1.002   1.366   0.365   2.733
   13        1.007   1.386   0.372   2.765
   14        1.004   1.378   0.370   2.752
   15        1.003   1.374   0.368   2.745
   16        1.010   1.400   0.387   2.797
   17        1.005   1.380   0.370   2.755
   18        1.007   1.395   0.378   2.781
   19        1.041   1.415   0.404   2.860
   20        1.001   1.375   0.379   2.755
   21        1.005   1.378   0.370   2.753
   22        1.017   1.356   0.366   2.739
   23        1.024   1.420   0.392   2.836
   24        1.003   1.370   0.367   2.740
   25        1.012   1.416   0.389   2.817
   26        1.000   1.299   0.343   2.642
   27        1.005   1.383   0.373   2.761
   28        1.009   1.406   0.384   2.800
   29        1.002   1.356   0.360   2.718
   30        1.005   1.383   0.373   2.761
   31        1.012   1.387   0.381   2.780
   32        1.007   1.392   0.377   2.776
   33        1.010   1.418   0.389   2.818
   34        1.037   1.411   0.421   2.869
   35        0.999   1.353   0.364   2.716
   36        1.009   1.394   0.376   2.780
   37        1.037   1.400   0.397   2.834
   38        1.031   1.416   0.389   2.835
   39        1.002   1.360   0.362   2.724
   40        1.010   1.398   0.379   2.787
   41        1.014   1.397   0.379   2.790
   42        1.007   1.394   0.377   2.778
   43        1.010   1.400   0.380   2.791
   44        1.007   1.392   0.376   2.775
   45        1.008   1.405   0.383   2.796
   46        1.003   1.370   0.366   2.739
   47        1.003   1.369   0.366   2.739
   48        1.004   1.379   0.371   2.753
   49        1.012   1.384   0.379   2.775
   50        1.005   1.386   0.374   2.765
   51        1.004   1.376   0.369   2.749
   52        1.010   1.400   0.390   2.799
   53        1.008   1.403   0.382   2.793
   54        1.007   1.391   0.376   2.773
   55        1.006   1.381   0.374   2.761
   56        1.000   1.302   0.345   2.646
   57        1.006   1.384   0.373   2.762
   58        1.005   1.390   0.376   2.771
   59        1.009   1.406   0.383   2.798
   60        1.002   1.369   0.366   2.738
   61        1.005   1.388   0.375   2.768
   62        1.003   1.370   0.366   2.739
   63        1.003   1.374   0.369   2.746
   64        1.013   1.423   0.390   2.826
   65        1.007   1.396   0.378   2.781
   66        1.005   1.379   0.370   2.753
   67        1.007   1.392   0.377   2.776
   68        1.004   1.376   0.370   2.750
   69        1.005   1.384   0.373   2.762
   70        1.010   1.408   0.383   2.801
   71        1.004   1.384   0.373   2.761
   72        1.002   1.365   0.364   2.731
   73        1.009   1.407   0.383   2.800
   74        1.006   1.389   0.376   2.771
   75        1.005   1.390   0.376   2.771
   76        1.003   1.376   0.370   2.749
   77        1.005   1.388   0.375   2.769
   78        1.005   1.382   0.372   2.759
   79        1.009   1.407   0.385   2.800
   80        1.004   1.387   0.376   2.767
   81        1.004   1.375   0.368   2.747
   82        1.009   1.412   0.387   2.808
   83        1.001   1.363   0.365   2.729
   84        1.008   1.399   0.379   2.787
   85        1.006   1.395   0.378   2.780
   86        1.010   1.409   0.385   2.803
   87        1.006   1.385   0.373   2.764
   88        1.000   1.355   0.360   2.715
   89        1.003   1.374   0.369   2.746
   90        1.007   1.399   0.380   2.786
   91        1.007   1.396   0.379   2.782
   92        1.006   1.383   0.373   2.761
   93        1.005   1.381   0.372   2.757
   94        1.013   1.411   0.393   2.816
   95        1.012   1.405   0.392   2.810
   96        1.005   1.382   0.372   2.759
   97        1.001   1.331   0.359   2.690
   98        0.993   1.287   0.406   2.686
   99        1.005   1.387   0.376   2.767
  100        1.006   1.389   0.377   2.772
  101        1.016   1.371   0.372   2.759
  102        1.007   1.400   0.381   2.788
  103        1.005   1.379   0.371   2.755
  104        1.009   1.400   0.381   2.789
  105        1.006   1.385   0.373   2.764
  106        1.004   1.383   0.373   2.761
  107        1.007   1.392   0.377   2.776
  108        1.005   1.384   0.373   2.762
  109        1.011   1.379   0.376   2.765
  110        1.009   1.414   0.396   2.819
  111        1.005   1.386   0.374   2.766
  112        1.004   1.372   0.378   2.753
  113        1.003   1.325   0.360   2.688
  114        1.009   1.398   0.378   2.785
  115        1.007   1.402   0.384   2.793
  116        1.022   1.392   0.388   2.802
  117        1.005   1.390   0.376   2.771
  118        1.008   1.407   0.384   2.800
  119        1.009   1.405   0.382   2.797
  120        1.009   1.408   0.384   2.801
  121        1.004   1.378   0.370   2.753
  122        1.008   1.405   0.383   2.797
  123        1.006   1.390   0.375   2.771
  124        1.002   1.367   0.366   2.734
  125        1.004   1.380   0.372   2.755
  126        1.007   1.400   0.380   2.787
  127        1.008   1.401   0.381   2.790
  128        1.003   1.371   0.369   2.743
  129        1.005   1.378   0.370   2.753
  130        1.007   1.397   0.380   2.783
  131        1.004   1.366   0.365   2.736
  132        1.003   1.368   0.366   2.737
  133        1.006   1.392   0.377   2.775
  134        1.008   1.400   0.380   2.788
  135        1.004   1.379   0.371   2.755
  136        1.003   1.375   0.369   2.747
  137        1.011   1.421   0.390   2.822
  138        1.006   1.390   0.376   2.772
  139        1.004   1.382   0.372   2.758
  140        1.004   1.375   0.370   2.749
  141        1.007   1.398   0.379   2.785
  142        1.005   1.387   0.375   2.767
  143        1.005   1.383   0.373   2.760
  144        1.008   1.404   0.382   2.794
  145        1.005   1.385   0.373   2.763
  146        1.011   1.420   0.390   2.820
  147        1.006   1.390   0.376   2.772
  148        1.001   1.363   0.363   2.727
  149        1.006   1.395   0.378   2.779
  150        1.007   1.404   0.384   2.796
  151        1.239   2.450   0.000   3.690
  152        1.240   2.456   0.000   3.696
  153        1.240   2.448   0.000   3.688
  154        1.239   2.459   0.000   3.698
  155        1.240   2.450   0.000   3.690
  156        1.240   2.443   0.000   3.682
  157        1.239   2.459   0.000   3.698
  158        1.240   2.449   0.000   3.688
  159        1.240   2.450   0.000   3.689
  160        1.240   2.447   0.000   3.687
  161        1.239   2.464   0.000   3.704
  162        1.240   2.450   0.000   3.690
  163        1.240   2.450   0.000   3.690
  164        1.239   2.448   0.000   3.687
  165        1.239   2.453   0.000   3.692
  166        1.240   2.458   0.000   3.698
  167        1.239   2.459   0.000   3.698
  168        1.240   2.450   0.000   3.690
  169        1.242   2.443   0.000   3.685
  170        1.244   2.464   0.000   3.709
  171        1.240   2.445   0.000   3.685
  172        1.241   2.444   0.000   3.684
  173        1.254   2.404   0.000   3.658
  174        1.241   2.465   0.000   3.706
  175        1.240   2.447   0.000   3.687
  176        1.245   2.459   0.000   3.704
  177        1.241   2.440   0.000   3.681
  178        1.240   2.447   0.000   3.687
  179        1.240   2.455   0.000   3.695
  180        1.240   2.450   0.000   3.690
  181        1.240   2.448   0.000   3.689
  182        1.239   2.446   0.000   3.685
  183        1.240   2.449   0.000   3.688
  184        1.240   2.453   0.000   3.693
  185        1.248   2.425   0.000   3.674
  186        1.241   2.433   0.000   3.674
  187        1.242   2.440   0.000   3.682
  188        1.256   2.411   0.000   3.667
  189        1.241   2.464   0.000   3.705
  190        1.239   2.465   0.000   3.704
  191        1.246   2.425   0.000   3.671
  192        1.240   2.456   0.000   3.696
  193        1.239   2.454   0.000   3.693
  194        1.240   2.452   0.000   3.691
  195        1.239   2.450   0.000   3.689
  196        1.239   2.449   0.000   3.688
  197        1.239   2.454   0.000   3.693
  198        1.240   2.445   0.000   3.685
  199        1.240   2.446   0.000   3.687
  200        1.239   2.450   0.000   3.689
  201        1.240   2.447   0.000   3.687
  202        1.241   2.451   0.000   3.692
  203        1.241   2.446   0.000   3.687
  204        1.240   2.449   0.000   3.689
  205        1.239   2.448   0.000   3.687
  206        1.244   2.463   0.000   3.706
  207        1.241   2.440   0.000   3.680
  208        1.239   2.453   0.000   3.692
  209        1.240   2.450   0.000   3.690
  210        1.239   2.456   0.000   3.695
  211        1.239   2.443   0.000   3.682
  212        1.239   2.453   0.000   3.692
  213        1.240   2.447   0.000   3.687
  214        1.240   2.455   0.000   3.695
  215        1.239   2.463   0.000   3.702
  216        1.239   2.460   0.000   3.700
  217        1.240   2.451   0.000   3.691
  218        1.240   2.449   0.000   3.688
  219        1.240   2.449   0.000   3.688
  220        1.240   2.450   0.000   3.689
  221        1.239   2.451   0.000   3.690
  222        1.239   2.449   0.000   3.689
  223        1.239   2.453   0.000   3.693
  224        1.239   2.455   0.000   3.694
  225        1.239   2.452   0.000   3.691
  226        1.242   2.445   0.000   3.687
  227        1.240   2.453   0.000   3.693
  228        1.240   2.451   0.000   3.691
  229        1.242   2.457   0.000   3.699
  230        1.240   2.445   0.000   3.685
  231        1.240   2.444   0.000   3.684
  232        1.241   2.450   0.000   3.691
  233        1.240   2.458   0.000   3.698
  234        1.239   2.464   0.000   3.703
  235        1.240   2.460   0.000   3.699
  236        1.241   2.442   0.000   3.683
  237        1.239   2.453   0.000   3.693
  238        1.240   2.445   0.000   3.685
  239        1.240   2.445   0.000   3.685
  240        1.240   2.450   0.000   3.689
  241        1.239   2.459   0.000   3.698
  242        1.240   2.444   0.000   3.684
  243        1.240   2.456   0.000   3.696
  244        1.256   2.432   0.000   3.687
  245        1.245   2.447   0.000   3.692
  246        1.240   2.444   0.000   3.684
  247        1.249   2.403   0.000   3.652
  248        1.247   2.449   0.000   3.696
  249        1.240   2.451   0.000   3.690
  250        1.241   2.456   0.000   3.697
  251        1.254   2.405   0.000   3.659
  252        1.239   2.449   0.000   3.689
  253        1.239   2.462   0.000   3.701
  254        1.241   2.438   0.000   3.679
  255        1.239   2.450   0.000   3.689
  256        1.242   2.450   0.000   3.692
  257        1.240   2.446   0.000   3.686
  258        1.239   2.454   0.000   3.693
  259        1.256   2.412   0.000   3.668
  260        1.244   2.451   0.000   3.695
  261        1.240   2.446   0.000   3.685
  262        1.249   2.431   0.000   3.680
  263        1.249   2.442   0.000   3.691
  264        1.240   2.451   0.000   3.691
  265        1.244   2.454   0.000   3.698
  266        1.253   2.404   0.000   3.657
  267        1.240   2.449   0.000   3.689
  268        1.241   2.460   0.000   3.700
  269        1.240   2.455   0.000   3.695
  270        1.239   2.459   0.000   3.698
  271        1.240   2.447   0.000   3.687
  272        1.239   2.448   0.000   3.687
  273        1.239   2.455   0.000   3.694
  274        1.242   2.449   0.000   3.692
  275        1.239   2.450   0.000   3.689
  276        1.240   2.449   0.000   3.689
  277        1.239   2.453   0.000   3.692
  278        1.240   2.455   0.000   3.695
  279        1.240   2.452   0.000   3.692
  280        1.242   2.453   0.000   3.695
  281        1.241   2.447   0.000   3.688
  282        1.240   2.445   0.000   3.685
  283        1.240   2.453   0.000   3.693
  284        1.241   2.443   0.000   3.683
  285        1.240   2.449   0.000   3.689
  286        1.240   2.453   0.000   3.692
  287        1.240   2.444   0.000   3.683
  288        1.239   2.454   0.000   3.694
  289        1.240   2.457   0.000   3.697
  290        1.240   2.450   0.000   3.690
  291        1.239   2.458   0.000   3.697
  292        1.239   2.452   0.000   3.691
  293        1.239   2.454   0.000   3.693
  294        1.239   2.453   0.000   3.692
  295        1.239   2.454   0.000   3.693
  296        1.240   2.446   0.000   3.686
  297        1.240   2.447   0.000   3.687
  298        1.240   2.449   0.000   3.689
  299        1.240   2.447   0.000   3.687
  300        1.240   2.453   0.000   3.693
--------------------------------------------------
tot        337.208 575.256  56.440 968.904



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000  -0.000   0.000  -0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1374: real time      0.1380
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8078: real time      1.8184
    FORCOR:  cpu time      1.1835: real time      1.1870
    FORHAR:  cpu time      0.0710: real time      0.0713
    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  =     -1810.55107740 eV

  energy  without entropy=    -1810.55107740  energy(sigma->0) =    -1810.55107740
 
 d Force = 0.4383036E-01[ 0.143E-02, 0.862E-01]  d Energy = 0.4527908E-01-0.145E-02
 d Force =-0.1803163E+01[-0.192E+01,-0.169E+01]  d Ewald  =-0.1803114E+01-0.490E-04


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


    POTLOK:  cpu time      1.1343: real time      1.1382


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.971057    0.281554
  FORCE total and by dimension    4.876656    0.897383
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0626: real time      0.0951
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135860.45 KBytes
  max/ min on nodes  :       6982.51       4303.82

    ORTHCH:  cpu time      0.7244: real time      0.7292
     LOOP+:  cpu time     35.7614: real time     36.0426


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


    POTLOK:  cpu time      0.1452: real time      0.1462
    SETDIJ:  cpu time      0.9864: real time      0.9890
     EDDAV:  cpu time      5.9568: real time      6.0031
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1389: real time      0.1396
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.2306: real time      7.2813

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3701121E+00  (-0.1973007E+02)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8398416 magnetization      -0.0000746

  free energy =  -0.181092113460E+04  energy without entropy=  -0.181092113460E+04


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




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


    POTLOK:  cpu time      0.1608: real time      0.1648
    SETDIJ:  cpu time      0.9847: real time      0.9875
    EDDIAG:  cpu time      0.7572: real time      0.7620
  RMM-DIIS:  cpu time      3.4372: real time      3.4615
    ORTHCH:  cpu time      0.1705: real time      0.1715
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1375: real time      0.1382
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6516: real time      5.6892

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2366175E+00  (-0.3228524E+00)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8297621 magnetization      -0.0000701

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

  free energy =  -0.181115775210E+04  energy without entropy=  -0.181115775210E+04


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




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


    POTLOK:  cpu time      0.1447: real time      0.1456
    SETDIJ:  cpu time      0.9834: real time      0.9860
    EDDIAG:  cpu time      0.7430: real time      0.7479
  RMM-DIIS:  cpu time      3.5568: real time      3.5827
    ORTHCH:  cpu time      0.1626: real time      0.1636
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1388: real time      0.1394
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7333: real time      5.7692

 eigenvalue-minimisations  :  3495
 total energy-change (2. order) :-0.1141998E-01  (-0.4228953E-01)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8330493 magnetization      -0.0000212

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2378
  1.2378  1.2378

  free energy =  -0.181116917207E+04  energy without entropy=  -0.181116917207E+04


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




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


    POTLOK:  cpu time      0.1460: real time      0.1471
    SETDIJ:  cpu time      0.9934: real time      0.9960
    EDDIAG:  cpu time      0.7402: real time      0.7451
  RMM-DIIS:  cpu time      3.4779: real time      3.5104
    ORTHCH:  cpu time      0.1612: real time      0.1622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6611: real time      5.7036

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.1245012E-01  (-0.7189493E-02)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8499357 magnetization       0.0000157

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4512
  2.1379  0.9103  1.3053

  free energy =  -0.181115672196E+04  energy without entropy=  -0.181115672196E+04


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




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


    POTLOK:  cpu time      0.1458: real time      0.1469
    SETDIJ:  cpu time      0.9867: real time      0.9892
    EDDIAG:  cpu time      0.7428: real time      0.7478
  RMM-DIIS:  cpu time      3.6133: real time      3.6407
    ORTHCH:  cpu time      0.1656: real time      0.1666
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1405: real time      0.1412
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7990: real time      5.8367

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.1332341E-03  (-0.2357478E-02)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8558347 magnetization       0.0000370

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4516
  2.1212  1.4051  1.4051  0.8751

  free energy =  -0.181115685519E+04  energy without entropy=  -0.181115685519E+04


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




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


    POTLOK:  cpu time      0.1472: real time      0.1481
    SETDIJ:  cpu time      0.9860: real time      0.9886
    EDDIAG:  cpu time      0.7771: real time      0.8127
  RMM-DIIS:  cpu time      3.7487: real time      3.7826
    ORTHCH:  cpu time      0.1590: real time      0.1600
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1380: real time      0.1386
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9596: real time      6.0344

 eigenvalue-minimisations  :  3668
 total energy-change (2. order) :-0.3365436E-03  (-0.4850769E-03)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8500998 magnetization       0.0000349

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4504
  2.5668  1.6285  1.3275  0.9359  0.7932

  free energy =  -0.181115719173E+04  energy without entropy=  -0.181115719173E+04


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




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


    POTLOK:  cpu time      0.1617: real time      0.1663
    SETDIJ:  cpu time      0.9851: real time      0.9877
    EDDIAG:  cpu time      0.8360: real time      0.8411
  RMM-DIIS:  cpu time      2.6899: real time      2.7094
    ORTHCH:  cpu time      0.1605: real time      0.1615
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.8340: real time      4.8668

 eigenvalue-minimisations  :  2548
 total energy-change (2. order) :-0.5806627E-04  (-0.6856683E-04)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8500998 magnetization       0.0000349

  free energy =  -0.181115724980E+04  energy without entropy=  -0.181115724980E+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   1.383   0.373   2.761
    3        1.006   1.390   0.376   2.772
    4        1.008   1.398   0.380   2.785
    5        1.004   1.373   0.368   2.744
    6        1.009   1.408   0.384   2.800
    7        1.009   1.407   0.384   2.800
    8        1.005   1.387   0.374   2.767
    9        1.008   1.405   0.383   2.796
   10        1.008   1.400   0.381   2.789
   11        1.004   1.376   0.369   2.749
   12        1.005   1.383   0.372   2.760
   13        1.008   1.396   0.378   2.783
   14        1.006   1.389   0.375   2.769
   15        1.003   1.377   0.370   2.751
   16        1.013   1.413   0.394   2.820
   17        1.006   1.393   0.377   2.776
   18        1.009   1.406   0.383   2.798
   19        1.036   1.392   0.392   2.820
   20        1.000   1.368   0.376   2.744
   21        1.005   1.379   0.371   2.755
   22        1.017   1.353   0.365   2.735
   23        1.021   1.413   0.389   2.823
   24        1.003   1.371   0.368   2.741
   25        1.011   1.411   0.387   2.810
   26        1.002   1.311   0.349   2.663
   27        1.006   1.390   0.376   2.772
   28        1.008   1.399   0.381   2.789
   29        1.003   1.368   0.366   2.736
   30        1.005   1.384   0.373   2.762
   31        1.013   1.393   0.384   2.789
   32        1.008   1.398   0.380   2.785
   33        1.008   1.402   0.381   2.791
   34        1.033   1.397   0.412   2.843
   35        0.999   1.355   0.365   2.719
   36        1.009   1.396   0.377   2.782
   37        1.030   1.370   0.382   2.782
   38        1.028   1.402   0.382   2.812
   39        1.002   1.366   0.365   2.733
   40        1.013   1.414   0.387   2.813
   41        1.012   1.385   0.373   2.770
   42        1.007   1.397   0.379   2.782
   43        1.010   1.405   0.382   2.798
   44        1.007   1.392   0.377   2.776
   45        1.006   1.396   0.379   2.781
   46        1.003   1.374   0.368   2.745
   47        1.004   1.378   0.370   2.752
   48        1.005   1.386   0.374   2.765
   49        1.012   1.387   0.381   2.781
   50        1.006   1.394   0.378   2.778
   51        1.006   1.389   0.375   2.770
   52        1.011   1.409   0.394   2.815
   53        1.008   1.399   0.380   2.787
   54        1.006   1.388   0.374   2.768
   55        1.009   1.398   0.381   2.788
   56        1.000   1.309   0.348   2.657
   57        1.005   1.380   0.371   2.755
   58        1.006   1.393   0.377   2.776
   59        1.008   1.399   0.379   2.785
   60        1.005   1.388   0.375   2.769
   61        1.006   1.393   0.377   2.776
   62        1.004   1.379   0.371   2.754
   63        1.004   1.381   0.372   2.757
   64        1.011   1.409   0.384   2.803
   65        1.005   1.388   0.374   2.767
   66        1.006   1.396   0.378   2.780
   67        1.007   1.396   0.379   2.783
   68        1.006   1.390   0.376   2.772
   69        1.005   1.384   0.373   2.761
   70        1.010   1.411   0.384   2.805
   71        1.004   1.377   0.370   2.751
   72        1.003   1.376   0.370   2.749
   73        1.007   1.397   0.378   2.782
   74        1.005   1.385   0.374   2.763
   75        1.006   1.391   0.376   2.773
   76        1.003   1.377   0.371   2.751
   77        1.006   1.395   0.378   2.779
   78        1.006   1.393   0.377   2.777
   79        1.008   1.401   0.382   2.791
   80        1.007   1.405   0.385   2.797
   81        1.004   1.378   0.370   2.753
   82        1.007   1.393   0.378   2.778
   83        0.999   1.351   0.359   2.709
   84        1.007   1.396   0.378   2.781
   85        1.006   1.390   0.376   2.772
   86        1.009   1.408   0.385   2.803
   87        1.005   1.383   0.372   2.760
   88        1.002   1.366   0.365   2.734
   89        1.005   1.389   0.376   2.769
   90        1.006   1.390   0.376   2.771
   91        1.005   1.388   0.375   2.768
   92        1.008   1.398   0.379   2.785
   93        1.007   1.399   0.380   2.787
   94        1.015   1.418   0.396   2.830
   95        1.012   1.405   0.393   2.810
   96        1.004   1.375   0.368   2.747
   97        1.001   1.320   0.354   2.675
   98        0.996   1.277   0.398   2.671
   99        1.002   1.371   0.369   2.743
  100        1.007   1.392   0.378   2.777
  101        1.018   1.390   0.382   2.789
  102        1.007   1.403   0.382   2.793
  103        1.006   1.391   0.376   2.772
  104        1.008   1.396   0.379   2.784
  105        1.005   1.381   0.371   2.757
  106        1.004   1.375   0.369   2.748
  107        1.006   1.387   0.375   2.768
  108        1.006   1.387   0.374   2.767
  109        1.010   1.387   0.380   2.777
  110        1.006   1.391   0.385   2.782
  111        1.005   1.383   0.372   2.761
  112        1.005   1.378   0.381   2.765
  113        1.005   1.337   0.366   2.707
  114        1.009   1.399   0.379   2.786
  115        1.005   1.385   0.375   2.765
  116        1.016   1.375   0.377   2.768
  117        1.006   1.393   0.377   2.776
  118        1.007   1.401   0.381   2.789
  119        1.008   1.396   0.378   2.781
  120        1.008   1.398   0.379   2.785
  121        1.003   1.376   0.369   2.748
  122        1.006   1.388   0.375   2.769
  123        1.006   1.389   0.375   2.770
  124        1.003   1.370   0.367   2.739
  125        1.005   1.390   0.376   2.772
  126        1.006   1.389   0.375   2.770
  127        1.007   1.393   0.377   2.777
  128        1.004   1.376   0.371   2.750
  129        1.005   1.386   0.374   2.765
  130        1.006   1.392   0.377   2.774
  131        1.009   1.402   0.382   2.793
  132        1.003   1.367   0.365   2.735
  133        1.005   1.387   0.375   2.768
  134        1.011   1.414   0.387   2.811
  135        1.004   1.377   0.370   2.752
  136        1.005   1.382   0.372   2.759
  137        1.010   1.412   0.385   2.808
  138        1.005   1.384   0.373   2.762
  139        1.005   1.383   0.372   2.759
  140        1.005   1.386   0.375   2.766
  141        1.006   1.389   0.375   2.769
  142        1.006   1.393   0.377   2.777
  143        1.004   1.382   0.373   2.760
  144        1.007   1.394   0.377   2.778
  145        1.006   1.388   0.374   2.767
  146        1.009   1.409   0.384   2.802
  147        1.005   1.385   0.374   2.763
  148        1.003   1.375   0.368   2.746
  149        1.005   1.389   0.375   2.770
  150        1.005   1.386   0.375   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.454   0.000   3.693
  153        1.239   2.448   0.000   3.688
  154        1.239   2.459   0.000   3.699
  155        1.239   2.446   0.000   3.685
  156        1.240   2.446   0.000   3.686
  157        1.239   2.459   0.000   3.698
  158        1.240   2.447   0.000   3.686
  159        1.240   2.453   0.000   3.693
  160        1.239   2.447   0.000   3.686
  161        1.239   2.461   0.000   3.700
  162        1.240   2.448   0.000   3.688
  163        1.239   2.445   0.000   3.684
  164        1.239   2.457   0.000   3.696
  165        1.239   2.454   0.000   3.693
  166        1.240   2.456   0.000   3.696
  167        1.239   2.456   0.000   3.695
  168        1.240   2.448   0.000   3.688
  169        1.242   2.442   0.000   3.684
  170        1.246   2.456   0.000   3.702
  171        1.240   2.444   0.000   3.684
  172        1.241   2.445   0.000   3.685
  173        1.254   2.406   0.000   3.660
  174        1.241   2.462   0.000   3.703
  175        1.240   2.448   0.000   3.688
  176        1.244   2.457   0.000   3.701
  177        1.241   2.441   0.000   3.681
  178        1.240   2.451   0.000   3.690
  179        1.240   2.451   0.000   3.691
  180        1.240   2.449   0.000   3.688
  181        1.241   2.448   0.000   3.689
  182        1.239   2.452   0.000   3.691
  183        1.240   2.453   0.000   3.693
  184        1.240   2.451   0.000   3.691
  185        1.248   2.436   0.000   3.683
  186        1.241   2.438   0.000   3.679
  187        1.242   2.442   0.000   3.684
  188        1.257   2.410   0.000   3.667
  189        1.241   2.464   0.000   3.705
  190        1.239   2.457   0.000   3.697
  191        1.246   2.435   0.000   3.681
  192        1.240   2.450   0.000   3.690
  193        1.239   2.452   0.000   3.691
  194        1.240   2.450   0.000   3.689
  195        1.240   2.452   0.000   3.692
  196        1.239   2.445   0.000   3.685
  197        1.239   2.449   0.000   3.688
  198        1.240   2.450   0.000   3.690
  199        1.240   2.447   0.000   3.688
  200        1.239   2.454   0.000   3.693
  201        1.240   2.450   0.000   3.690
  202        1.241   2.450   0.000   3.690
  203        1.240   2.447   0.000   3.687
  204        1.240   2.447   0.000   3.687
  205        1.239   2.456   0.000   3.696
  206        1.245   2.448   0.000   3.692
  207        1.241   2.438   0.000   3.678
  208        1.239   2.453   0.000   3.692
  209        1.240   2.451   0.000   3.691
  210        1.239   2.454   0.000   3.693
  211        1.239   2.444   0.000   3.684
  212        1.239   2.452   0.000   3.691
  213        1.239   2.447   0.000   3.687
  214        1.240   2.452   0.000   3.692
  215        1.239   2.454   0.000   3.693
  216        1.239   2.453   0.000   3.692
  217        1.240   2.450   0.000   3.690
  218        1.240   2.451   0.000   3.690
  219        1.240   2.451   0.000   3.691
  220        1.239   2.447   0.000   3.686
  221        1.239   2.457   0.000   3.696
  222        1.239   2.452   0.000   3.691
  223        1.239   2.451   0.000   3.690
  224        1.239   2.462   0.000   3.701
  225        1.239   2.454   0.000   3.693
  226        1.242   2.447   0.000   3.689
  227        1.239   2.449   0.000   3.688
  228        1.239   2.452   0.000   3.691
  229        1.242   2.463   0.000   3.705
  230        1.239   2.444   0.000   3.684
  231        1.240   2.446   0.000   3.686
  232        1.241   2.452   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.459   0.000   3.698
  235        1.240   2.459   0.000   3.698
  236        1.240   2.447   0.000   3.687
  237        1.239   2.453   0.000   3.693
  238        1.239   2.450   0.000   3.690
  239        1.240   2.450   0.000   3.689
  240        1.239   2.449   0.000   3.688
  241        1.239   2.455   0.000   3.694
  242        1.240   2.444   0.000   3.683
  243        1.239   2.457   0.000   3.696
  244        1.254   2.433   0.000   3.688
  245        1.244   2.446   0.000   3.690
  246        1.240   2.445   0.000   3.685
  247        1.250   2.411   0.000   3.661
  248        1.247   2.448   0.000   3.695
  249        1.240   2.451   0.000   3.691
  250        1.241   2.449   0.000   3.690
  251        1.254   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.457   0.000   3.696
  254        1.241   2.440   0.000   3.681
  255        1.239   2.450   0.000   3.690
  256        1.242   2.448   0.000   3.690
  257        1.240   2.452   0.000   3.691
  258        1.239   2.456   0.000   3.695
  259        1.254   2.417   0.000   3.671
  260        1.243   2.454   0.000   3.697
  261        1.239   2.449   0.000   3.689
  262        1.247   2.439   0.000   3.686
  263        1.248   2.442   0.000   3.690
  264        1.240   2.449   0.000   3.689
  265        1.244   2.456   0.000   3.700
  266        1.253   2.403   0.000   3.656
  267        1.239   2.447   0.000   3.687
  268        1.241   2.459   0.000   3.700
  269        1.240   2.457   0.000   3.697
  270        1.239   2.457   0.000   3.696
  271        1.240   2.454   0.000   3.694
  272        1.239   2.455   0.000   3.695
  273        1.239   2.451   0.000   3.691
  274        1.242   2.447   0.000   3.689
  275        1.239   2.452   0.000   3.691
  276        1.239   2.450   0.000   3.690
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.240   2.447   0.000   3.687
  280        1.242   2.453   0.000   3.695
  281        1.240   2.444   0.000   3.684
  282        1.240   2.442   0.000   3.682
  283        1.240   2.459   0.000   3.698
  284        1.240   2.445   0.000   3.685
  285        1.239   2.449   0.000   3.688
  286        1.240   2.456   0.000   3.695
  287        1.240   2.448   0.000   3.687
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.240   2.449   0.000   3.689
  291        1.239   2.456   0.000   3.695
  292        1.239   2.459   0.000   3.698
  293        1.239   2.455   0.000   3.694
  294        1.239   2.455   0.000   3.695
  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   2.451   0.000   3.691
  300        1.239   2.448   0.000   3.687
--------------------------------------------------
tot        337.187 575.375  56.461 969.023



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -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      0.0574: real time      0.0615
    FORNL :  cpu time      1.8101: real time      1.8208
    FORCOR:  cpu time      1.1907: real time      1.1941
    FORHAR:  cpu time      0.0713: real time      0.0716
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.15724980 eV

  energy  without entropy=    -1811.15724980  energy(sigma->0) =    -1811.15724980
 
 d Force = 0.6032518E+00[ 0.409E-01, 0.117E+01]  d Energy = 0.6061724E+00-0.292E-02
 d Force =-0.1896533E+01[-0.339E+01,-0.401E+00]  d Ewald  =-0.1896980E+01 0.447E-03


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


    POTLOK:  cpu time      1.1403: real time      1.1437


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.791637    0.183885
  FORCE total and by dimension    3.184979    0.584363
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.606172  1 .order   -0.603252   -1.165632   -0.040871
  (g-gl).g = 0.107E+01      g.g   = 0.115E+01  gl.gl    = 0.262E+01
 g(Force)  = 0.115E+01   g(Stress)= 0.000E+00 ortho     = 0.738E-02
 gamma     =   0.40999
 trial     =   1.01331
 opt step  =   1.04955  (harmonic =   1.05013) maximal distance =0.03539385
 next E    = -1811.157981   (d E  =  -0.60690)


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


    WAVPRE:  cpu time      0.0648: real time      0.0704
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135860.14 KBytes
  max/ min on nodes  :       6982.62       4304.09

    ORTHCH:  cpu time      0.7219: real time      0.7263
     LOOP+:  cpu time     46.1067: real time     46.4548


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


    POTLOK:  cpu time      0.1434: real time      0.1447
    SETDIJ:  cpu time      0.9865: real time      0.9891
     EDDAV:  cpu time      7.3596: real time      7.4178
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1390: real time      0.1398
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.6321: real time      8.6950

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) :-0.6357313E-03  (-0.2547684E-01)
 number of electron    1199.9999962 magnetization       0.0000000
 augmentation part      -31.8503013 magnetization       0.0000122

  free energy =  -0.181115782747E+04  energy without entropy=  -0.181115782747E+04


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




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


    POTLOK:  cpu time      0.1771: real time      0.1789
    SETDIJ:  cpu time      0.9875: real time      0.9902
    EDDIAG:  cpu time      0.7483: real time      0.7532
  RMM-DIIS:  cpu time      3.4467: real time      3.4703
    ORTHCH:  cpu time      0.1599: real time      0.1609
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1387: real time      0.1393
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6616: real time      5.6964

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3234327E-03  (-0.4339530E-03)
 number of electron    1199.9999962 magnetization       0.0000000
 augmentation part      -31.8508956 magnetization       0.0000064

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9953
  0.9953

  free energy =  -0.181115815090E+04  energy without entropy=  -0.181115815090E+04


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




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


    POTLOK:  cpu time      0.1462: real time      0.1472
    SETDIJ:  cpu time      0.9796: real time      0.9850
    EDDIAG:  cpu time      0.7451: real time      0.7497
  RMM-DIIS:  cpu time      3.2913: real time      3.3135
    ORTHCH:  cpu time      0.1594: real time      0.1602
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.3221: real time      5.3563

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.2379775E-04  (-0.6142001E-04)
 number of electron    1199.9999962 magnetization       0.0000000
 augmentation part      -31.8508956 magnetization       0.0000064

  free energy =  -0.181115817470E+04  energy without entropy=  -0.181115817470E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.007   1.396   0.378   2.781
    2        1.005   1.384   0.373   2.761
    3        1.006   1.390   0.376   2.772
    4        1.008   1.398   0.380   2.785
    5        1.004   1.373   0.368   2.744
    6        1.009   1.407   0.383   2.799
    7        1.009   1.407   0.384   2.800
    8        1.005   1.387   0.374   2.767
    9        1.008   1.404   0.382   2.795
   10        1.008   1.401   0.381   2.789
   11        1.004   1.376   0.369   2.749
   12        1.005   1.383   0.373   2.761
   13        1.009   1.397   0.378   2.783
   14        1.006   1.389   0.375   2.770
   15        1.004   1.377   0.370   2.751
   16        1.013   1.414   0.394   2.821
   17        1.006   1.393   0.377   2.777
   18        1.009   1.407   0.384   2.799
   19        1.036   1.392   0.391   2.819
   20        1.000   1.368   0.375   2.743
   21        1.005   1.379   0.371   2.755
   22        1.017   1.353   0.365   2.734
   23        1.021   1.413   0.389   2.823
   24        1.003   1.371   0.368   2.741
   25        1.011   1.411   0.387   2.810
   26        1.002   1.312   0.349   2.663
   27        1.006   1.391   0.376   2.773
   28        1.008   1.399   0.381   2.788
   29        1.003   1.368   0.366   2.737
   30        1.005   1.384   0.373   2.762
   31        1.013   1.393   0.384   2.789
   32        1.008   1.398   0.380   2.786
   33        1.008   1.401   0.381   2.790
   34        1.033   1.396   0.412   2.842
   35        0.999   1.356   0.365   2.719
   36        1.009   1.396   0.377   2.782
   37        1.030   1.368   0.382   2.780
   38        1.027   1.402   0.382   2.811
   39        1.002   1.366   0.365   2.733
   40        1.013   1.414   0.387   2.814
   41        1.012   1.385   0.373   2.770
   42        1.007   1.397   0.379   2.782
   43        1.010   1.405   0.383   2.798
   44        1.007   1.392   0.377   2.776
   45        1.006   1.395   0.378   2.780
   46        1.003   1.374   0.369   2.746
   47        1.004   1.378   0.370   2.753
   48        1.005   1.387   0.374   2.766
   49        1.013   1.387   0.381   2.781
   50        1.007   1.394   0.378   2.778
   51        1.006   1.390   0.375   2.771
   52        1.012   1.410   0.394   2.815
   53        1.008   1.399   0.380   2.787
   54        1.006   1.388   0.374   2.768
   55        1.009   1.399   0.382   2.789
   56        1.000   1.309   0.348   2.658
   57        1.005   1.380   0.371   2.755
   58        1.006   1.393   0.377   2.777
   59        1.008   1.398   0.379   2.785
   60        1.005   1.389   0.376   2.770
   61        1.006   1.393   0.377   2.776
   62        1.004   1.380   0.371   2.755
   63        1.004   1.381   0.372   2.757
   64        1.010   1.408   0.383   2.802
   65        1.005   1.387   0.374   2.766
   66        1.007   1.396   0.379   2.781
   67        1.007   1.396   0.379   2.783
   68        1.006   1.391   0.376   2.772
   69        1.005   1.384   0.373   2.761
   70        1.010   1.411   0.384   2.805
   71        1.004   1.377   0.370   2.751
   72        1.004   1.377   0.370   2.750
   73        1.007   1.396   0.378   2.781
   74        1.005   1.384   0.373   2.763
   75        1.006   1.391   0.377   2.773
   76        1.003   1.378   0.371   2.752
   77        1.006   1.395   0.378   2.780
   78        1.006   1.394   0.378   2.777
   79        1.008   1.401   0.382   2.791
   80        1.007   1.406   0.386   2.799
   81        1.004   1.378   0.370   2.753
   82        1.007   1.393   0.378   2.777
   83        0.999   1.350   0.359   2.709
   84        1.007   1.396   0.378   2.781
   85        1.006   1.390   0.376   2.772
   86        1.010   1.408   0.385   2.803
   87        1.005   1.383   0.372   2.760
   88        1.002   1.367   0.365   2.734
   89        1.005   1.389   0.376   2.770
   90        1.006   1.389   0.375   2.770
   91        1.005   1.388   0.375   2.767
   92        1.008   1.399   0.380   2.786
   93        1.008   1.400   0.381   2.788
   94        1.015   1.419   0.397   2.830
   95        1.012   1.405   0.393   2.810
   96        1.004   1.374   0.368   2.746
   97        1.000   1.320   0.353   2.674
   98        0.996   1.277   0.398   2.671
   99        1.002   1.371   0.369   2.742
  100        1.007   1.392   0.378   2.777
  101        1.018   1.390   0.382   2.790
  102        1.008   1.403   0.382   2.793
  103        1.006   1.391   0.376   2.773
  104        1.008   1.396   0.379   2.783
  105        1.005   1.380   0.371   2.757
  106        1.004   1.375   0.369   2.747
  107        1.006   1.386   0.375   2.767
  108        1.006   1.387   0.374   2.767
  109        1.010   1.387   0.380   2.777
  110        1.006   1.390   0.385   2.780
  111        1.005   1.383   0.372   2.760
  112        1.006   1.379   0.381   2.765
  113        1.005   1.337   0.366   2.708
  114        1.009   1.399   0.379   2.786
  115        1.005   1.384   0.375   2.764
  116        1.016   1.374   0.377   2.767
  117        1.006   1.393   0.378   2.776
  118        1.007   1.401   0.381   2.789
  119        1.008   1.395   0.378   2.781
  120        1.008   1.398   0.379   2.785
  121        1.003   1.376   0.369   2.748
  122        1.005   1.388   0.375   2.768
  123        1.006   1.389   0.375   2.770
  124        1.003   1.370   0.367   2.739
  125        1.005   1.390   0.377   2.772
  126        1.006   1.389   0.375   2.769
  127        1.007   1.393   0.377   2.777
  128        1.004   1.376   0.371   2.751
  129        1.006   1.386   0.374   2.766
  130        1.006   1.391   0.377   2.774
  131        1.009   1.403   0.383   2.795
  132        1.003   1.367   0.365   2.735
  133        1.005   1.387   0.375   2.767
  134        1.011   1.414   0.387   2.812
  135        1.004   1.377   0.370   2.752
  136        1.005   1.383   0.372   2.760
  137        1.010   1.412   0.385   2.807
  138        1.005   1.384   0.373   2.762
  139        1.005   1.383   0.372   2.759
  140        1.005   1.387   0.375   2.767
  141        1.006   1.388   0.375   2.769
  142        1.006   1.393   0.377   2.777
  143        1.005   1.382   0.373   2.760
  144        1.007   1.394   0.377   2.778
  145        1.006   1.388   0.374   2.768
  146        1.009   1.409   0.384   2.802
  147        1.005   1.385   0.374   2.763
  148        1.003   1.375   0.369   2.747
  149        1.005   1.389   0.375   2.770
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.454   0.000   3.693
  153        1.239   2.448   0.000   3.688
  154        1.239   2.459   0.000   3.699
  155        1.239   2.445   0.000   3.685
  156        1.240   2.446   0.000   3.686
  157        1.239   2.459   0.000   3.698
  158        1.240   2.446   0.000   3.686
  159        1.240   2.453   0.000   3.693
  160        1.239   2.447   0.000   3.686
  161        1.239   2.460   0.000   3.700
  162        1.240   2.448   0.000   3.688
  163        1.239   2.445   0.000   3.684
  164        1.239   2.457   0.000   3.696
  165        1.239   2.454   0.000   3.693
  166        1.240   2.456   0.000   3.696
  167        1.239   2.456   0.000   3.695
  168        1.240   2.448   0.000   3.687
  169        1.242   2.442   0.000   3.684
  170        1.246   2.455   0.000   3.701
  171        1.240   2.443   0.000   3.684
  172        1.241   2.445   0.000   3.685
  173        1.254   2.406   0.000   3.660
  174        1.241   2.462   0.000   3.703
  175        1.240   2.448   0.000   3.688
  176        1.244   2.457   0.000   3.701
  177        1.241   2.441   0.000   3.681
  178        1.240   2.451   0.000   3.690
  179        1.240   2.451   0.000   3.691
  180        1.240   2.449   0.000   3.688
  181        1.241   2.448   0.000   3.689
  182        1.239   2.452   0.000   3.692
  183        1.240   2.453   0.000   3.693
  184        1.240   2.451   0.000   3.691
  185        1.248   2.436   0.000   3.684
  186        1.241   2.438   0.000   3.679
  187        1.242   2.442   0.000   3.684
  188        1.257   2.410   0.000   3.667
  189        1.241   2.464   0.000   3.705
  190        1.239   2.457   0.000   3.696
  191        1.246   2.436   0.000   3.682
  192        1.240   2.450   0.000   3.690
  193        1.239   2.452   0.000   3.691
  194        1.240   2.450   0.000   3.689
  195        1.240   2.452   0.000   3.692
  196        1.239   2.445   0.000   3.685
  197        1.239   2.449   0.000   3.688
  198        1.240   2.450   0.000   3.690
  199        1.240   2.447   0.000   3.688
  200        1.239   2.454   0.000   3.694
  201        1.240   2.451   0.000   3.690
  202        1.241   2.449   0.000   3.690
  203        1.240   2.446   0.000   3.687
  204        1.240   2.447   0.000   3.687
  205        1.239   2.457   0.000   3.696
  206        1.245   2.447   0.000   3.692
  207        1.241   2.438   0.000   3.678
  208        1.239   2.453   0.000   3.692
  209        1.240   2.451   0.000   3.691
  210        1.239   2.454   0.000   3.693
  211        1.239   2.444   0.000   3.684
  212        1.239   2.452   0.000   3.691
  213        1.239   2.447   0.000   3.687
  214        1.239   2.452   0.000   3.691
  215        1.239   2.454   0.000   3.693
  216        1.239   2.453   0.000   3.692
  217        1.240   2.450   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.240   2.451   0.000   3.691
  220        1.239   2.447   0.000   3.686
  221        1.239   2.457   0.000   3.696
  222        1.239   2.452   0.000   3.692
  223        1.239   2.451   0.000   3.690
  224        1.239   2.462   0.000   3.701
  225        1.239   2.454   0.000   3.693
  226        1.242   2.447   0.000   3.689
  227        1.239   2.448   0.000   3.688
  228        1.239   2.452   0.000   3.691
  229        1.242   2.463   0.000   3.706
  230        1.239   2.444   0.000   3.684
  231        1.240   2.446   0.000   3.686
  232        1.241   2.453   0.000   3.694
  233        1.240   2.454   0.000   3.694
  234        1.239   2.459   0.000   3.698
  235        1.240   2.459   0.000   3.698
  236        1.240   2.447   0.000   3.687
  237        1.239   2.453   0.000   3.693
  238        1.239   2.450   0.000   3.690
  239        1.240   2.450   0.000   3.689
  240        1.239   2.449   0.000   3.688
  241        1.239   2.455   0.000   3.694
  242        1.240   2.444   0.000   3.683
  243        1.239   2.457   0.000   3.696
  244        1.254   2.433   0.000   3.688
  245        1.244   2.446   0.000   3.690
  246        1.240   2.445   0.000   3.685
  247        1.250   2.411   0.000   3.662
  248        1.247   2.448   0.000   3.695
  249        1.240   2.451   0.000   3.691
  250        1.241   2.449   0.000   3.690
  251        1.254   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.457   0.000   3.696
  254        1.241   2.440   0.000   3.681
  255        1.239   2.451   0.000   3.690
  256        1.242   2.448   0.000   3.690
  257        1.240   2.452   0.000   3.691
  258        1.239   2.456   0.000   3.695
  259        1.254   2.417   0.000   3.671
  260        1.243   2.454   0.000   3.697
  261        1.239   2.449   0.000   3.689
  262        1.247   2.439   0.000   3.686
  263        1.248   2.442   0.000   3.690
  264        1.240   2.449   0.000   3.689
  265        1.244   2.456   0.000   3.700
  266        1.253   2.403   0.000   3.656
  267        1.239   2.447   0.000   3.686
  268        1.241   2.459   0.000   3.700
  269        1.240   2.457   0.000   3.697
  270        1.239   2.457   0.000   3.696
  271        1.240   2.454   0.000   3.694
  272        1.239   2.455   0.000   3.695
  273        1.239   2.451   0.000   3.691
  274        1.242   2.447   0.000   3.689
  275        1.239   2.452   0.000   3.691
  276        1.239   2.450   0.000   3.690
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.691
  279        1.240   2.447   0.000   3.686
  280        1.242   2.453   0.000   3.695
  281        1.240   2.444   0.000   3.684
  282        1.240   2.442   0.000   3.682
  283        1.240   2.459   0.000   3.698
  284        1.240   2.445   0.000   3.685
  285        1.239   2.449   0.000   3.688
  286        1.240   2.456   0.000   3.696
  287        1.240   2.448   0.000   3.687
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.240   2.449   0.000   3.689
  291        1.239   2.456   0.000   3.695
  292        1.239   2.459   0.000   3.698
  293        1.239   2.455   0.000   3.694
  294        1.239   2.455   0.000   3.695
  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   2.448   0.000   3.687
--------------------------------------------------
tot        337.187 575.378  56.463 969.028



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000  -0.000  -0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1329: real time      0.1334
    FORLOC:  cpu time      0.0573: real time      0.0574
    FORNL :  cpu time      1.8571: real time      1.8673
    FORCOR:  cpu time      1.1907: real time      1.1941
    FORHAR:  cpu time      0.0709: 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  =     -1811.15817470 eV

  energy  without entropy=    -1811.15817470  energy(sigma->0) =    -1811.15817470
 
 d Force = 0.7915456E-03[ 0.122E-03, 0.146E-02]  d Energy = 0.9248955E-03-0.133E-03
 d Force =-0.1232158E+00[-0.125E+00,-0.121E+00]  d Ewald  =-0.1232157E+00-0.117E-06


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


    POTLOK:  cpu time      1.1346: real time      1.1379


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.842513    0.189744
  FORCE total and by dimension    3.286456    0.616278
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0612: real time      1.3891
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135860.64 KBytes
  max/ min on nodes  :       6981.38       4308.80

    ORTHCH:  cpu time      0.7226: real time      0.7269
     LOOP+:  cpu time     24.8874: real time     26.3743


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


    POTLOK:  cpu time      0.1443: real time      0.1456
    SETDIJ:  cpu time      0.9848: real time      0.9875
     EDDAV:  cpu time      5.9267: real time      5.9709
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1392: real time      0.1399
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      7.1980: real time      7.2469

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2110135E+00  (-0.8057473E+01)
 number of electron    1199.9999940 magnetization       0.0000000
 augmentation part      -31.8378281 magnetization       0.0000189

  free energy =  -0.181136916440E+04  energy without entropy=  -0.181136916440E+04


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




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


    POTLOK:  cpu time      0.1633: real time      0.1643
    SETDIJ:  cpu time      0.9962: real time      1.0022
    EDDIAG:  cpu time      0.7713: real time      0.7894
  RMM-DIIS:  cpu time      3.4528: real time      3.4872
    ORTHCH:  cpu time      0.1647: real time      0.1656
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6904: real time      5.7515

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9729654E-01  (-0.1289155E+00)
 number of electron    1199.9999940 magnetization       0.0000000
 augmentation part      -31.8348433 magnetization       0.0000137

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0343
  1.0343

  free energy =  -0.181146646094E+04  energy without entropy=  -0.181146646094E+04


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




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


    POTLOK:  cpu time      0.1456: real time      0.1467
    SETDIJ:  cpu time      1.0097: real time      1.0138
    EDDIAG:  cpu time      0.7435: real time      0.7484
  RMM-DIIS:  cpu time      3.6225: real time      3.6550
    ORTHCH:  cpu time      0.1779: real time      0.1788
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      0.1672: real time      0.1680
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8742: real time      5.9185

 eigenvalue-minimisations  :  3553
 total energy-change (2. order) :-0.7153179E-02  (-0.1748205E-01)
 number of electron    1199.9999940 magnetization       0.0000000
 augmentation part      -31.8354589 magnetization       0.0000059

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2693
  1.2693  1.2693

  free energy =  -0.181147361412E+04  energy without entropy=  -0.181147361412E+04


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




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


    POTLOK:  cpu time      0.1474: real time      0.1484
    SETDIJ:  cpu time      0.9848: real time      0.9874
    EDDIAG:  cpu time      0.7427: real time      0.7482
  RMM-DIIS:  cpu time      3.4552: real time      3.4847
    ORTHCH:  cpu time      0.1663: real time      0.1673
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1376: real time      0.1382
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6381: real time      5.6784

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.4334215E-02  (-0.2588489E-02)
 number of electron    1199.9999940 magnetization       0.0000000
 augmentation part      -31.8417409 magnetization       0.0000099

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4399
  2.1424  0.9299  1.2474

  free energy =  -0.181146927991E+04  energy without entropy=  -0.181146927991E+04


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




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


    POTLOK:  cpu time      0.1652: real time      0.1688
    SETDIJ:  cpu time      0.9834: real time      0.9859
    EDDIAG:  cpu time      0.7490: real time      0.7542
  RMM-DIIS:  cpu time      3.5697: real time      3.5947
    ORTHCH:  cpu time      0.1572: real time      0.1582
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1391: real time      0.1396
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7681: real time      5.8058

 eigenvalue-minimisations  :  3497
 total energy-change (2. order) :-0.1159544E-03  (-0.7636985E-03)
 number of electron    1199.9999940 magnetization       0.0000000
 augmentation part      -31.8439835 magnetization      -0.0000061

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4359
  2.2232  1.3230  1.3230  0.8743

  free energy =  -0.181146939586E+04  energy without entropy=  -0.181146939586E+04


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




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


    POTLOK:  cpu time      0.1436: real time      0.1446
    SETDIJ:  cpu time      0.9847: real time      0.9872
    EDDIAG:  cpu time      0.7406: real time      0.7455
  RMM-DIIS:  cpu time      3.2835: real time      3.3253
    ORTHCH:  cpu time      0.1531: real time      0.1667
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.3063: real time      5.3703

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.1261882E-03  (-0.1617723E-03)
 number of electron    1199.9999940 magnetization       0.0000000
 augmentation part      -31.8439835 magnetization      -0.0000061

  free energy =  -0.181146952205E+04  energy without entropy=  -0.181146952205E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.377   2.775
    2        1.004   1.381   0.372   2.756
    3        1.006   1.393   0.377   2.776
    4        1.008   1.401   0.381   2.790
    5        1.005   1.383   0.372   2.761
    6        1.007   1.398   0.379   2.784
    7        1.008   1.403   0.382   2.792
    8        1.006   1.394   0.377   2.777
    9        1.006   1.393   0.377   2.776
   10        1.008   1.400   0.381   2.789
   11        1.004   1.381   0.372   2.757
   12        1.006   1.390   0.376   2.771
   13        1.010   1.407   0.383   2.800
   14        1.007   1.394   0.378   2.778
   15        1.004   1.377   0.370   2.750
   16        1.011   1.406   0.390   2.807
   17        1.006   1.390   0.376   2.772
   18        1.008   1.403   0.382   2.794
   19        1.039   1.408   0.399   2.846
   20        0.999   1.360   0.372   2.730
   21        1.005   1.380   0.372   2.756
   22        1.018   1.365   0.371   2.754
   23        1.021   1.405   0.385   2.811
   24        1.003   1.373   0.369   2.744
   25        1.011   1.407   0.385   2.802
   26        1.002   1.319   0.352   2.674
   27        1.007   1.396   0.378   2.781
   28        1.007   1.392   0.377   2.777
   29        1.005   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.768
   31        1.012   1.396   0.386   2.795
   32        1.008   1.400   0.380   2.788
   33        1.006   1.390   0.375   2.771
   34        1.036   1.410   0.419   2.865
   35        0.999   1.359   0.367   2.725
   36        1.008   1.398   0.378   2.785
   37        1.033   1.376   0.385   2.794
   38        1.027   1.398   0.381   2.805
   39        1.003   1.371   0.368   2.742
   40        1.013   1.418   0.389   2.820
   41        1.010   1.375   0.368   2.753
   42        1.007   1.395   0.378   2.780
   43        1.010   1.406   0.383   2.799
   44        1.008   1.398   0.379   2.784
   45        1.005   1.386   0.374   2.766
   46        1.004   1.380   0.371   2.755
   47        1.006   1.394   0.378   2.777
   48        1.006   1.390   0.376   2.771
   49        1.014   1.398   0.387   2.798
   50        1.007   1.398   0.380   2.784
   51        1.007   1.396   0.378   2.781
   52        1.009   1.399   0.388   2.796
   53        1.006   1.389   0.375   2.770
   54        1.005   1.383   0.372   2.761
   55        1.009   1.401   0.383   2.793
   56        1.001   1.321   0.354   2.675
   57        1.005   1.385   0.374   2.764
   58        1.006   1.394   0.378   2.778
   59        1.007   1.394   0.378   2.779
   60        1.006   1.393   0.377   2.776
   61        1.006   1.393   0.377   2.776
   62        1.006   1.394   0.377   2.777
   63        1.005   1.384   0.373   2.762
   64        1.009   1.399   0.379   2.787
   65        1.005   1.384   0.373   2.761
   66        1.006   1.394   0.378   2.778
   67        1.008   1.400   0.381   2.789
   68        1.007   1.397   0.379   2.783
   69        1.005   1.385   0.373   2.763
   70        1.011   1.411   0.384   2.806
   71        1.004   1.378   0.371   2.753
   72        1.004   1.381   0.372   2.757
   73        1.007   1.397   0.378   2.783
   74        1.004   1.381   0.372   2.758
   75        1.004   1.381   0.371   2.756
   76        1.003   1.375   0.369   2.748
   77        1.006   1.394   0.378   2.778
   78        1.006   1.392   0.377   2.775
   79        1.008   1.402   0.382   2.792
   80        1.006   1.400   0.383   2.789
   81        1.005   1.382   0.372   2.759
   82        1.005   1.385   0.374   2.764
   83        0.999   1.346   0.357   2.703
   84        1.007   1.396   0.378   2.782
   85        1.006   1.389   0.376   2.771
   86        1.008   1.400   0.381   2.789
   87        1.005   1.381   0.371   2.757
   88        1.004   1.381   0.372   2.757
   89        1.007   1.399   0.380   2.787
   90        1.004   1.381   0.372   2.757
   91        1.005   1.384   0.373   2.761
   92        1.008   1.401   0.381   2.790
   93        1.008   1.401   0.381   2.790
   94        1.015   1.416   0.395   2.826
   95        1.010   1.400   0.390   2.801
   96        1.003   1.373   0.368   2.744
   97        1.001   1.319   0.353   2.674
   98        0.997   1.269   0.393   2.659
   99        1.002   1.371   0.369   2.743
  100        1.006   1.388   0.375   2.770
  101        1.017   1.403   0.387   2.807
  102        1.007   1.400   0.381   2.787
  103        1.007   1.395   0.378   2.781
  104        1.008   1.395   0.379   2.782
  105        1.005   1.380   0.372   2.757
  106        1.003   1.372   0.368   2.743
  107        1.006   1.388   0.375   2.769
  108        1.007   1.396   0.379   2.781
  109        1.012   1.397   0.385   2.793
  110        1.007   1.385   0.382   2.774
  111        1.005   1.385   0.373   2.764
  112        1.005   1.377   0.380   2.762
  113        1.005   1.342   0.367   2.715
  114        1.008   1.396   0.378   2.782
  115        1.004   1.377   0.371   2.752
  116        1.020   1.378   0.380   2.777
  117        1.007   1.397   0.379   2.782
  118        1.005   1.386   0.374   2.765
  119        1.007   1.391   0.376   2.775
  120        1.006   1.389   0.375   2.770
  121        1.004   1.377   0.370   2.751
  122        1.004   1.381   0.371   2.756
  123        1.005   1.387   0.374   2.767
  124        1.004   1.377   0.370   2.751
  125        1.005   1.390   0.376   2.772
  126        1.005   1.383   0.372   2.759
  127        1.005   1.387   0.374   2.766
  128        1.004   1.381   0.373   2.759
  129        1.006   1.389   0.375   2.771
  130        1.005   1.388   0.375   2.768
  131        1.009   1.408   0.385   2.803
  132        1.003   1.372   0.367   2.742
  133        1.006   1.393   0.377   2.776
  134        1.010   1.412   0.386   2.808
  135        1.004   1.377   0.370   2.751
  136        1.005   1.387   0.374   2.766
  137        1.009   1.404   0.382   2.794
  138        1.004   1.382   0.372   2.758
  139        1.005   1.386   0.374   2.766
  140        1.005   1.384   0.374   2.762
  141        1.005   1.383   0.372   2.760
  142        1.006   1.393   0.377   2.776
  143        1.004   1.380   0.372   2.755
  144        1.006   1.390   0.375   2.771
  145        1.005   1.387   0.374   2.767
  146        1.008   1.400   0.380   2.788
  147        1.004   1.382   0.372   2.759
  148        1.004   1.384   0.373   2.761
  149        1.007   1.397   0.379   2.782
  150        1.004   1.379   0.371   2.754
  151        1.239   2.454   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   2.456   0.000   3.696
  155        1.240   2.448   0.000   3.687
  156        1.240   2.448   0.000   3.688
  157        1.239   2.455   0.000   3.695
  158        1.240   2.446   0.000   3.686
  159        1.240   2.452   0.000   3.692
  160        1.239   2.451   0.000   3.690
  161        1.239   2.454   0.000   3.693
  162        1.240   2.448   0.000   3.687
  163        1.239   2.448   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   2.453   0.000   3.693
  167        1.239   2.459   0.000   3.698
  168        1.240   2.450   0.000   3.690
  169        1.242   2.439   0.000   3.681
  170        1.246   2.459   0.000   3.704
  171        1.240   2.443   0.000   3.684
  172        1.241   2.444   0.000   3.685
  173        1.254   2.407   0.000   3.661
  174        1.241   2.464   0.000   3.705
  175        1.240   2.453   0.000   3.692
  176        1.243   2.454   0.000   3.698
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.454   0.000   3.694
  180        1.240   2.450   0.000   3.689
  181        1.241   2.448   0.000   3.689
  182        1.239   2.453   0.000   3.692
  183        1.240   2.454   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.248   2.432   0.000   3.680
  186        1.241   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.402   0.000   3.658
  189        1.241   2.463   0.000   3.704
  190        1.239   2.454   0.000   3.693
  191        1.246   2.438   0.000   3.684
  192        1.240   2.446   0.000   3.687
  193        1.240   2.452   0.000   3.691
  194        1.240   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.691
  196        1.239   2.448   0.000   3.687
  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   3.690
  200        1.239   2.455   0.000   3.694
  201        1.240   2.451   0.000   3.691
  202        1.240   2.446   0.000   3.686
  203        1.240   2.450   0.000   3.690
  204        1.240   2.449   0.000   3.689
  205        1.239   2.454   0.000   3.693
  206        1.244   2.464   0.000   3.708
  207        1.240   2.439   0.000   3.680
  208        1.239   2.453   0.000   3.692
  209        1.240   2.449   0.000   3.689
  210        1.239   2.452   0.000   3.692
  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        1.239   2.450   0.000   3.689
  215        1.239   2.452   0.000   3.691
  216        1.239   2.449   0.000   3.688
  217        1.240   2.452   0.000   3.691
  218        1.239   2.451   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.448   0.000   3.687
  221        1.239   2.460   0.000   3.699
  222        1.239   2.450   0.000   3.689
  223        1.239   2.451   0.000   3.691
  224        1.239   2.460   0.000   3.699
  225        1.239   2.451   0.000   3.691
  226        1.242   2.450   0.000   3.692
  227        1.239   2.449   0.000   3.688
  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   2.447   0.000   3.687
  232        1.241   2.452   0.000   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.453   0.000   3.693
  235        1.240   2.455   0.000   3.694
  236        1.240   2.449   0.000   3.689
  237        1.239   2.450   0.000   3.690
  238        1.239   2.453   0.000   3.692
  239        1.240   2.452   0.000   3.691
  240        1.239   2.451   0.000   3.690
  241        1.239   2.455   0.000   3.694
  242        1.240   2.447   0.000   3.687
  243        1.239   2.454   0.000   3.693
  244        1.254   2.431   0.000   3.685
  245        1.244   2.444   0.000   3.688
  246        1.240   2.446   0.000   3.686
  247        1.250   2.410   0.000   3.661
  248        1.247   2.448   0.000   3.695
  249        1.240   2.451   0.000   3.691
  250        1.241   2.453   0.000   3.694
  251        1.253   2.399   0.000   3.653
  252        1.239   2.454   0.000   3.694
  253        1.239   2.456   0.000   3.696
  254        1.240   2.442   0.000   3.683
  255        1.239   2.450   0.000   3.690
  256        1.242   2.450   0.000   3.692
  257        1.239   2.453   0.000   3.693
  258        1.239   2.453   0.000   3.692
  259        1.252   2.422   0.000   3.674
  260        1.243   2.449   0.000   3.692
  261        1.239   2.449   0.000   3.688
  262        1.247   2.436   0.000   3.683
  263        1.247   2.443   0.000   3.690
  264        1.240   2.453   0.000   3.692
  265        1.244   2.457   0.000   3.700
  266        1.253   2.399   0.000   3.651
  267        1.239   2.450   0.000   3.689
  268        1.240   2.460   0.000   3.700
  269        1.240   2.452   0.000   3.692
  270        1.239   2.454   0.000   3.694
  271        1.240   2.457   0.000   3.697
  272        1.239   2.455   0.000   3.694
  273        1.239   2.451   0.000   3.690
  274        1.242   2.448   0.000   3.690
  275        1.239   2.453   0.000   3.692
  276        1.239   2.453   0.000   3.692
  277        1.239   2.453   0.000   3.692
  278        1.239   2.451   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   2.446   0.000   3.686
  282        1.240   2.443   0.000   3.683
  283        1.240   2.458   0.000   3.698
  284        1.240   2.445   0.000   3.685
  285        1.239   2.450   0.000   3.689
  286        1.239   2.455   0.000   3.695
  287        1.240   2.449   0.000   3.689
  288        1.239   2.450   0.000   3.689
  289        1.240   2.455   0.000   3.695
  290        1.240   2.452   0.000   3.691
  291        1.239   2.452   0.000   3.691
  292        1.239   2.459   0.000   3.698
  293        1.239   2.455   0.000   3.694
  294        1.239   2.454   0.000   3.693
  295        1.239   2.454   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   2.455   0.000   3.695
  299        1.240   2.451   0.000   3.690
  300        1.239   2.449   0.000   3.688
--------------------------------------------------
tot        337.179 575.454  56.477 969.110



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000   0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000   0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.0572: real time      0.0573
    FORNL :  cpu time      1.8203: real time      1.8305
    FORCOR:  cpu time      1.2161: real time      1.2203
    FORHAR:  cpu time      0.0716: real time      0.0719
    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  =     -1811.46952205 eV

  energy  without entropy=    -1811.46952205  energy(sigma->0) =    -1811.46952205
 
 d Force = 0.3095759E+00[ 0.858E-01, 0.533E+00]  d Energy = 0.3113474E+00-0.177E-02
 d Force =-0.5420454E+00[-0.118E+01, 0.940E-01]  d Ewald  =-0.5415167E+00-0.529E-03


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


    POTLOK:  cpu time      1.1327: real time      1.1396


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.526131    0.118342
  FORCE total and by dimension    2.049747    0.507660
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.311347  1 .order   -0.309576   -0.533349   -0.085802
  (g-gl).g = 0.529E+00      g.g   = 0.521E+00  gl.gl    = 0.115E+01
 g(Force)  = 0.521E+00   g(Stress)= 0.000E+00 ortho     = 0.335E-02
 gamma     =   0.46151
 trial     =   1.02056
 opt step  =   1.21085  (harmonic =   1.21621) maximal distance =0.03370436
 next E    = -1811.477533   (d E  =  -0.31936)


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


    WAVPRE:  cpu time      0.0674: real time      0.1719
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135857.13 KBytes
  max/ min on nodes  :       6980.52       4308.45

    ORTHCH:  cpu time      0.7199: real time      0.7247
     LOOP+:  cpu time     40.7374: real time     41.1682


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


    POTLOK:  cpu time      0.1445: real time      0.1456
    SETDIJ:  cpu time      0.9829: real time      0.9853
     EDDAV:  cpu time      6.6689: real time      6.7229
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1393: real time      0.1400
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.9387: real time      7.9971

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.4793004E-02  (-0.2803978E+00)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8406420 magnetization       0.0000013

  free energy =  -0.181147418886E+04  energy without entropy=  -0.181147418886E+04


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




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


    POTLOK:  cpu time      0.1441: real time      0.1451
    SETDIJ:  cpu time      0.9865: real time      0.9890
    EDDIAG:  cpu time      0.7531: real time      0.7580
  RMM-DIIS:  cpu time      3.5140: real time      3.5442
    ORTHCH:  cpu time      0.1625: real time      0.1635
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1382: real time      0.1387
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7030: real time      5.7431

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3514538E-02  (-0.4555826E-02)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8413025 magnetization       0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0310
  1.0310

  free energy =  -0.181147770340E+04  energy without entropy=  -0.181147770340E+04


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




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


    POTLOK:  cpu time      0.1454: real time      0.1464
    SETDIJ:  cpu time      0.9926: real time      0.9951
    EDDIAG:  cpu time      0.7527: real time      0.7577
  RMM-DIIS:  cpu time      3.6696: real time      3.7020
    ORTHCH:  cpu time      0.1578: real time      0.1588
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8611: real time      5.9038

 eigenvalue-minimisations  :  3603
 total energy-change (2. order) :-0.3276617E-03  (-0.6509117E-03)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8416541 magnetization       0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2560
  1.2560  1.2560

  free energy =  -0.181147803106E+04  energy without entropy=  -0.181147803106E+04


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




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


    POTLOK:  cpu time      0.1573: real time      0.1592
    SETDIJ:  cpu time      0.9823: real time      0.9849
    EDDIAG:  cpu time      0.7533: real time      0.7583
  RMM-DIIS:  cpu time      2.9262: real time      2.9481
    ORTHCH:  cpu time      0.1600: real time      0.1611
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.9800: real time      5.0124

 eigenvalue-minimisations  :  2819
 total energy-change (2. order) : 0.1433731E-03  (-0.8847840E-04)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8416541 magnetization       0.0000005

  free energy =  -0.181147788769E+04  energy without entropy=  -0.181147788769E+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   2.755
    3        1.006   1.393   0.377   2.777
    4        1.008   1.401   0.382   2.791
    5        1.006   1.385   0.373   2.764
    6        1.007   1.396   0.378   2.781
    7        1.008   1.402   0.381   2.791
    8        1.007   1.395   0.378   2.779
    9        1.006   1.391   0.376   2.772
   10        1.008   1.401   0.381   2.789
   11        1.004   1.382   0.372   2.758
   12        1.006   1.391   0.376   2.773
   13        1.011   1.409   0.384   2.804
   14        1.007   1.395   0.378   2.780
   15        1.004   1.377   0.370   2.750
   16        1.011   1.405   0.389   2.804
   17        1.006   1.390   0.375   2.771
   18        1.008   1.403   0.382   2.793
   19        1.040   1.411   0.401   2.852
   20        0.998   1.359   0.371   2.728
   21        1.005   1.380   0.372   2.756
   22        1.018   1.368   0.372   2.758
   23        1.021   1.404   0.384   2.809
   24        1.003   1.373   0.369   2.744
   25        1.010   1.406   0.384   2.801
   26        1.002   1.320   0.353   2.675
   27        1.007   1.397   0.379   2.782
   28        1.007   1.391   0.376   2.775
   29        1.005   1.382   0.372   2.759
   30        1.005   1.388   0.375   2.769
   31        1.012   1.397   0.386   2.796
   32        1.008   1.400   0.381   2.788
   33        1.006   1.387   0.374   2.768
   34        1.037   1.413   0.420   2.870
   35        0.999   1.360   0.367   2.726
   36        1.008   1.399   0.378   2.785
   37        1.033   1.377   0.386   2.796
   38        1.027   1.397   0.380   2.804
   39        1.003   1.372   0.369   2.744
   40        1.013   1.419   0.389   2.822
   41        1.010   1.373   0.367   2.750
   42        1.006   1.395   0.378   2.779
   43        1.010   1.406   0.383   2.799
   44        1.008   1.399   0.380   2.786
   45        1.005   1.385   0.373   2.763
   46        1.004   1.381   0.372   2.757
   47        1.006   1.396   0.379   2.782
   48        1.006   1.390   0.376   2.772
   49        1.014   1.400   0.388   2.801
   50        1.007   1.398   0.380   2.786
   51        1.007   1.397   0.379   2.783
   52        1.008   1.397   0.387   2.792
   53        1.006   1.386   0.374   2.766
   54        1.005   1.383   0.372   2.760
   55        1.009   1.401   0.383   2.793
   56        1.001   1.323   0.355   2.679
   57        1.005   1.386   0.374   2.766
   58        1.006   1.394   0.378   2.779
   59        1.007   1.394   0.377   2.778
   60        1.006   1.394   0.378   2.778
   61        1.006   1.392   0.377   2.775
   62        1.007   1.396   0.379   2.781
   63        1.005   1.384   0.373   2.762
   64        1.009   1.397   0.378   2.784
   65        1.004   1.383   0.372   2.760
   66        1.006   1.394   0.378   2.778
   67        1.008   1.401   0.381   2.790
   68        1.007   1.398   0.380   2.785
   69        1.005   1.385   0.373   2.763
   70        1.011   1.411   0.384   2.806
   71        1.004   1.379   0.371   2.753
   72        1.004   1.382   0.372   2.758
   73        1.007   1.398   0.379   2.784
   74        1.004   1.380   0.372   2.757
   75        1.004   1.379   0.371   2.753
   76        1.003   1.375   0.369   2.747
   77        1.006   1.394   0.378   2.778
   78        1.006   1.392   0.377   2.775
   79        1.008   1.402   0.382   2.792
   80        1.006   1.399   0.382   2.788
   81        1.005   1.383   0.372   2.760
   82        1.005   1.383   0.373   2.762
   83        0.999   1.346   0.357   2.702
   84        1.008   1.397   0.378   2.782
   85        1.006   1.389   0.376   2.771
   86        1.008   1.399   0.380   2.786
   87        1.005   1.380   0.371   2.756
   88        1.005   1.384   0.373   2.761
   89        1.007   1.401   0.381   2.790
   90        1.004   1.380   0.371   2.755
   91        1.004   1.383   0.373   2.760
   92        1.008   1.401   0.381   2.791
   93        1.008   1.401   0.381   2.790
   94        1.014   1.416   0.395   2.826
   95        1.010   1.399   0.390   2.799
   96        1.003   1.373   0.368   2.743
   97        1.001   1.319   0.353   2.674
   98        0.997   1.267   0.392   2.657
   99        1.002   1.371   0.369   2.743
  100        1.006   1.387   0.375   2.768
  101        1.017   1.406   0.388   2.811
  102        1.007   1.399   0.380   2.786
  103        1.007   1.396   0.379   2.782
  104        1.008   1.395   0.378   2.782
  105        1.005   1.381   0.372   2.757
  106        1.003   1.371   0.367   2.742
  107        1.006   1.388   0.375   2.769
  108        1.007   1.398   0.379   2.784
  109        1.012   1.399   0.386   2.797
  110        1.007   1.385   0.382   2.773
  111        1.005   1.385   0.374   2.764
  112        1.005   1.377   0.380   2.761
  113        1.005   1.343   0.368   2.716
  114        1.008   1.396   0.377   2.781
  115        1.003   1.375   0.371   2.750
  116        1.021   1.379   0.381   2.781
  117        1.007   1.397   0.379   2.783
  118        1.005   1.383   0.373   2.760
  119        1.007   1.391   0.376   2.774
  120        1.006   1.387   0.374   2.767
  121        1.004   1.378   0.370   2.752
  122        1.004   1.379   0.371   2.754
  123        1.005   1.387   0.374   2.766
  124        1.004   1.379   0.371   2.754
  125        1.006   1.390   0.376   2.772
  126        1.004   1.381   0.371   2.757
  127        1.005   1.386   0.373   2.764
  128        1.005   1.382   0.374   2.761
  129        1.006   1.390   0.376   2.772
  130        1.005   1.387   0.375   2.767
  131        1.009   1.409   0.386   2.805
  132        1.004   1.373   0.368   2.744
  133        1.006   1.394   0.378   2.778
  134        1.010   1.411   0.385   2.807
  135        1.004   1.377   0.370   2.751
  136        1.005   1.387   0.374   2.767
  137        1.008   1.403   0.381   2.792
  138        1.004   1.382   0.372   2.758
  139        1.005   1.387   0.374   2.767
  140        1.005   1.383   0.373   2.761
  141        1.005   1.382   0.372   2.758
  142        1.006   1.393   0.377   2.776
  143        1.004   1.379   0.371   2.754
  144        1.006   1.389   0.375   2.770
  145        1.005   1.387   0.374   2.766
  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        1.007   1.398   0.380   2.785
  150        1.004   1.378   0.370   2.752
  151        1.239   2.454   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   2.456   0.000   3.695
  155        1.240   2.448   0.000   3.687
  156        1.240   2.448   0.000   3.688
  157        1.239   2.455   0.000   3.694
  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   2.453   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   2.450   0.000   3.690
  169        1.242   2.439   0.000   3.681
  170        1.246   2.459   0.000   3.705
  171        1.240   2.443   0.000   3.684
  172        1.241   2.444   0.000   3.685
  173        1.254   2.407   0.000   3.662
  174        1.241   2.464   0.000   3.705
  175        1.240   2.454   0.000   3.693
  176        1.243   2.454   0.000   3.697
  177        1.241   2.443   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.240   2.450   0.000   3.689
  181        1.241   2.448   0.000   3.689
  182        1.239   2.453   0.000   3.692
  183        1.240   2.454   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.248   2.431   0.000   3.679
  186        1.241   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.400   0.000   3.657
  189        1.241   2.463   0.000   3.704
  190        1.239   2.453   0.000   3.692
  191        1.246   2.439   0.000   3.684
  192        1.240   2.446   0.000   3.686
  193        1.240   2.452   0.000   3.691
  194        1.240   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.691
  196        1.239   2.448   0.000   3.688
  197        1.239   2.448   0.000   3.687
  198        1.239   2.453   0.000   3.692
  199        1.240   2.449   0.000   3.690
  200        1.239   2.455   0.000   3.694
  201        1.240   2.451   0.000   3.691
  202        1.240   2.445   0.000   3.686
  203        1.240   2.451   0.000   3.690
  204        1.240   2.450   0.000   3.690
  205        1.239   2.454   0.000   3.693
  206        1.244   2.467   0.000   3.710
  207        1.240   2.440   0.000   3.680
  208        1.239   2.453   0.000   3.692
  209        1.240   2.449   0.000   3.688
  210        1.239   2.452   0.000   3.691
  211        1.239   2.451   0.000   3.691
  212        1.239   2.449   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   2.452   0.000   3.691
  216        1.239   2.448   0.000   3.687
  217        1.240   2.452   0.000   3.691
  218        1.239   2.451   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.448   0.000   3.688
  221        1.239   2.461   0.000   3.700
  222        1.239   2.449   0.000   3.689
  223        1.239   2.451   0.000   3.691
  224        1.239   2.459   0.000   3.698
  225        1.239   2.451   0.000   3.690
  226        1.242   2.450   0.000   3.692
  227        1.239   2.449   0.000   3.689
  228        1.239   2.454   0.000   3.693
  229        1.242   2.463   0.000   3.705
  230        1.239   2.450   0.000   3.689
  231        1.240   2.447   0.000   3.687
  232        1.241   2.452   0.000   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.452   0.000   3.692
  235        1.240   2.454   0.000   3.694
  236        1.240   2.449   0.000   3.689
  237        1.239   2.450   0.000   3.689
  238        1.239   2.453   0.000   3.692
  239        1.239   2.452   0.000   3.692
  240        1.239   2.451   0.000   3.691
  241        1.239   2.455   0.000   3.694
  242        1.240   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.254   2.430   0.000   3.684
  245        1.244   2.444   0.000   3.687
  246        1.240   2.447   0.000   3.686
  247        1.250   2.410   0.000   3.660
  248        1.247   2.448   0.000   3.695
  249        1.240   2.451   0.000   3.691
  250        1.241   2.453   0.000   3.694
  251        1.253   2.399   0.000   3.652
  252        1.239   2.455   0.000   3.694
  253        1.239   2.456   0.000   3.696
  254        1.240   2.443   0.000   3.683
  255        1.239   2.450   0.000   3.689
  256        1.242   2.450   0.000   3.692
  257        1.239   2.453   0.000   3.693
  258        1.239   2.452   0.000   3.692
  259        1.251   2.423   0.000   3.675
  260        1.243   2.448   0.000   3.691
  261        1.239   2.449   0.000   3.688
  262        1.247   2.436   0.000   3.683
  263        1.247   2.443   0.000   3.690
  264        1.239   2.453   0.000   3.693
  265        1.244   2.457   0.000   3.700
  266        1.253   2.398   0.000   3.650
  267        1.239   2.451   0.000   3.690
  268        1.240   2.460   0.000   3.700
  269        1.240   2.451   0.000   3.692
  270        1.239   2.454   0.000   3.693
  271        1.240   2.458   0.000   3.697
  272        1.239   2.455   0.000   3.694
  273        1.239   2.451   0.000   3.690
  274        1.242   2.448   0.000   3.691
  275        1.239   2.454   0.000   3.693
  276        1.239   2.453   0.000   3.692
  277        1.239   2.453   0.000   3.692
  278        1.239   2.451   0.000   3.690
  279        1.240   2.447   0.000   3.687
  280        1.242   2.455   0.000   3.697
  281        1.240   2.446   0.000   3.687
  282        1.240   2.443   0.000   3.683
  283        1.240   2.458   0.000   3.697
  284        1.240   2.445   0.000   3.686
  285        1.239   2.450   0.000   3.690
  286        1.239   2.455   0.000   3.695
  287        1.240   2.450   0.000   3.689
  288        1.239   2.450   0.000   3.689
  289        1.240   2.455   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   2.459   0.000   3.698
  293        1.239   2.455   0.000   3.694
  294        1.239   2.453   0.000   3.693
  295        1.239   2.454   0.000   3.694
  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   2.451   0.000   3.690
  300        1.239   2.449   0.000   3.689
--------------------------------------------------
tot        337.179 575.469  56.482 969.129



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1376: real time      0.1382
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8075: real time      1.8184
    FORCOR:  cpu time      1.2013: real time      1.2059
    FORHAR:  cpu time      0.0723: real time      0.0727
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.47788769 eV

  energy  without entropy=    -1811.47788769  energy(sigma->0) =    -1811.47788769
 
 d Force = 0.8393746E-02[ 0.789E-03, 0.160E-01]  d Energy = 0.8365642E-02 0.281E-04
 d Force =-0.2418591E+00[-0.264E+00,-0.220E+00]  d Ewald  =-0.2418563E+00-0.278E-05


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


    POTLOK:  cpu time      1.1369: real time      1.1402


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.754954    0.135733
  FORCE total and by dimension    2.350959    0.724686
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6515: real time     10.9796
    FEWALD:  cpu time      0.0090: real time      0.0091

 real space projection operators:
  total allocation   :     135864.83 KBytes
  max/ min on nodes  :       6983.28       4305.63

    ORTHCH:  cpu time      0.7251: real time      0.7297
     LOOP+:  cpu time     40.3184: real time     40.8482


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


    POTLOK:  cpu time      0.1471: real time      0.1483
    SETDIJ:  cpu time      0.9868: real time      0.9896
     EDDAV:  cpu time      5.9826: real time      6.0249
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1385: real time      0.1391
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.2586: real time      7.3056

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9026166E-01  (-0.5132887E+01)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8358724 magnetization       0.0000136

  free energy =  -0.181156829273E+04  energy without entropy=  -0.181156829273E+04


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




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


    POTLOK:  cpu time      0.1449: real time      0.1772
    SETDIJ:  cpu time      0.9870: real time      0.9896
    EDDIAG:  cpu time      0.7531: real time      0.7580
  RMM-DIIS:  cpu time      3.4461: real time      3.4704
    ORTHCH:  cpu time      0.1585: real time      0.1594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1389: real time      0.1395
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6322: real time      5.6979

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6249686E-01  (-0.8216162E-01)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8329374 magnetization       0.0000146

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0245
  1.0245

  free energy =  -0.181163078959E+04  energy without entropy=  -0.181163078959E+04


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




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


    POTLOK:  cpu time      0.1442: real time      0.1452
    SETDIJ:  cpu time      0.9868: real time      0.9899
    EDDIAG:  cpu time      0.7503: real time      0.7552
  RMM-DIIS:  cpu time      3.6757: real time      3.7015
    ORTHCH:  cpu time      0.1584: real time      0.1594
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1395: real time      0.1401
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8592: real time      5.8957

 eigenvalue-minimisations  :  3531
 total energy-change (2. order) :-0.4871980E-02  (-0.1150611E-01)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8337868 magnetization       0.0000023

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2553
  1.2553  1.2553

  free energy =  -0.181163566157E+04  energy without entropy=  -0.181163566157E+04


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




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


    POTLOK:  cpu time      0.1440: real time      0.1640
    SETDIJ:  cpu time      0.9884: real time      0.9910
    EDDIAG:  cpu time      0.7556: real time      0.7605
  RMM-DIIS:  cpu time      3.4351: real time      3.4591
    ORTHCH:  cpu time      0.1596: real time      0.1606
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1383: real time      0.1389
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6250: real time      5.6781

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2915828E-02  (-0.1722239E-02)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8381738 magnetization      -0.0000070

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4444
  2.1604  0.9209  1.2519

  free energy =  -0.181163274574E+04  energy without entropy=  -0.181163274574E+04


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




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


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      0.9861: real time      0.9901
    EDDIAG:  cpu time      0.7433: real time      0.7485
  RMM-DIIS:  cpu time      3.5665: real time      3.5929
    ORTHCH:  cpu time      0.1591: real time      0.1602
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1389: real time      0.1397
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7423: real time      5.7806

 eigenvalue-minimisations  :  3495
 total energy-change (2. order) :-0.5534165E-04  (-0.5464127E-03)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8395680 magnetization       0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4340
  2.2032  1.3311  1.3311  0.8706

  free energy =  -0.181163280109E+04  energy without entropy=  -0.181163280108E+04


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




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


    POTLOK:  cpu time      0.1462: real time      0.1472
    SETDIJ:  cpu time      0.9807: real time      0.9870
    EDDIAG:  cpu time      0.8200: real time      0.8252
  RMM-DIIS:  cpu time      3.0598: real time      3.0828
    ORTHCH:  cpu time      0.1585: real time      0.1594
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.1663: real time      5.2027

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.8110583E-04  (-0.1108193E-03)
 number of electron    1199.9999924 magnetization       0.0000000
 augmentation part      -31.8395680 magnetization       0.0000010

  free energy =  -0.181163288219E+04  energy without entropy=  -0.181163288219E+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   1.379   0.371   2.754
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.007   1.395   0.378   2.780
    6        1.006   1.390   0.375   2.771
    7        1.007   1.396   0.379   2.781
    8        1.007   1.397   0.379   2.782
    9        1.005   1.386   0.374   2.764
   10        1.007   1.394   0.377   2.778
   11        1.004   1.382   0.372   2.759
   12        1.006   1.392   0.376   2.774
   13        1.011   1.412   0.385   2.809
   14        1.006   1.393   0.377   2.776
   15        1.004   1.382   0.372   2.759
   16        1.012   1.408   0.391   2.810
   17        1.005   1.385   0.373   2.763
   18        1.007   1.395   0.378   2.780
   19        1.039   1.408   0.399   2.847
   20        0.999   1.366   0.374   2.740
   21        1.005   1.380   0.372   2.756
   22        1.019   1.375   0.376   2.770
   23        1.020   1.399   0.382   2.801
   24        1.002   1.368   0.367   2.737
   25        1.010   1.405   0.384   2.799
   26        1.002   1.319   0.352   2.672
   27        1.007   1.397   0.379   2.783
   28        1.008   1.397   0.379   2.785
   29        1.006   1.388   0.375   2.768
   30        1.006   1.390   0.375   2.771
   31        1.013   1.400   0.388   2.801
   32        1.007   1.397   0.379   2.783
   33        1.006   1.387   0.374   2.767
   34        1.035   1.414   0.420   2.869
   35        0.999   1.358   0.366   2.722
   36        1.009   1.402   0.380   2.791
   37        1.032   1.368   0.381   2.781
   38        1.027   1.396   0.380   2.803
   39        1.003   1.371   0.368   2.742
   40        1.013   1.417   0.389   2.819
   41        1.009   1.370   0.366   2.745
   42        1.006   1.392   0.377   2.775
   43        1.010   1.406   0.383   2.799
   44        1.007   1.396   0.378   2.781
   45        1.005   1.386   0.374   2.765
   46        1.005   1.384   0.373   2.762
   47        1.007   1.398   0.380   2.784
   48        1.005   1.387   0.374   2.767
   49        1.014   1.404   0.389   2.806
   50        1.006   1.392   0.377   2.775
   51        1.006   1.391   0.376   2.773
   52        1.010   1.402   0.389   2.801
   53        1.006   1.386   0.374   2.766
   54        1.006   1.384   0.372   2.762
   55        1.009   1.404   0.385   2.798
   56        1.001   1.322   0.354   2.677
   57        1.006   1.391   0.376   2.774
   58        1.006   1.393   0.377   2.776
   59        1.006   1.390   0.376   2.771
   60        1.006   1.388   0.375   2.769
   61        1.006   1.390   0.376   2.772
   62        1.007   1.398   0.379   2.784
   63        1.005   1.386   0.374   2.765
   64        1.010   1.402   0.380   2.791
   65        1.005   1.386   0.374   2.765
   66        1.005   1.383   0.372   2.760
   67        1.008   1.399   0.380   2.787
   68        1.007   1.396   0.378   2.781
   69        1.005   1.387   0.374   2.766
   70        1.011   1.415   0.386   2.812
   71        1.004   1.382   0.372   2.758
   72        1.005   1.382   0.372   2.759
   73        1.008   1.402   0.381   2.790
   74        1.004   1.377   0.370   2.751
   75        1.004   1.379   0.371   2.754
   76        1.003   1.379   0.371   2.753
   77        1.006   1.393   0.378   2.777
   78        1.006   1.389   0.375   2.770
   79        1.007   1.399   0.381   2.788
   80        1.006   1.402   0.383   2.792
   81        1.005   1.384   0.373   2.762
   82        1.005   1.383   0.374   2.762
   83        1.000   1.352   0.360   2.712
   84        1.008   1.398   0.379   2.785
   85        1.006   1.392   0.377   2.775
   86        1.006   1.391   0.377   2.774
   87        1.004   1.378   0.370   2.752
   88        1.006   1.393   0.377   2.777
   89        1.007   1.397   0.379   2.783
   90        1.005   1.383   0.372   2.759
   91        1.005   1.386   0.374   2.764
   92        1.009   1.404   0.382   2.795
   93        1.007   1.395   0.378   2.779
   94        1.013   1.407   0.391   2.811
   95        1.011   1.406   0.393   2.810
   96        1.004   1.379   0.371   2.754
   97        1.001   1.316   0.352   2.669
   98        0.998   1.258   0.386   2.642
   99        1.003   1.378   0.372   2.753
  100        1.006   1.389   0.376   2.771
  101        1.019   1.404   0.387   2.809
  102        1.007   1.398   0.380   2.785
  103        1.007   1.396   0.378   2.781
  104        1.008   1.397   0.379   2.785
  105        1.005   1.382   0.372   2.759
  106        1.004   1.378   0.371   2.753
  107        1.006   1.390   0.376   2.772
  108        1.007   1.395   0.378   2.780
  109        1.012   1.397   0.385   2.794
  110        1.006   1.380   0.380   2.766
  111        1.005   1.388   0.375   2.768
  112        1.004   1.371   0.377   2.751
  113        1.005   1.338   0.365   2.708
  114        1.009   1.399   0.379   2.787
  115        1.003   1.375   0.371   2.749
  116        1.019   1.386   0.383   2.788
  117        1.007   1.398   0.380   2.785
  118        1.005   1.382   0.372   2.759
  119        1.007   1.389   0.375   2.772
  120        1.006   1.384   0.373   2.763
  121        1.006   1.390   0.376   2.771
  122        1.005   1.381   0.372   2.758
  123        1.005   1.385   0.373   2.764
  124        1.005   1.385   0.374   2.764
  125        1.005   1.387   0.375   2.766
  126        1.005   1.386   0.373   2.764
  127        1.005   1.386   0.374   2.765
  128        1.005   1.385   0.375   2.764
  129        1.006   1.390   0.376   2.772
  130        1.004   1.382   0.372   2.759
  131        1.010   1.412   0.387   2.809
  132        1.004   1.378   0.370   2.753
  133        1.006   1.395   0.378   2.780
  134        1.010   1.410   0.385   2.805
  135        1.004   1.379   0.371   2.755
  136        1.006   1.391   0.376   2.772
  137        1.008   1.401   0.380   2.789
  138        1.005   1.384   0.373   2.762
  139        1.005   1.389   0.375   2.769
  140        1.004   1.380   0.371   2.756
  141        1.005   1.384   0.373   2.761
  142        1.005   1.388   0.375   2.768
  143        1.004   1.378   0.371   2.753
  144        1.006   1.388   0.375   2.769
  145        1.005   1.387   0.374   2.767
  146        1.008   1.400   0.380   2.787
  147        1.004   1.383   0.373   2.760
  148        1.005   1.387   0.374   2.766
  149        1.008   1.406   0.383   2.798
  150        1.005   1.383   0.373   2.761
  151        1.239   2.454   0.000   3.693
  152        1.239   2.456   0.000   3.695
  153        1.239   2.450   0.000   3.689
  154        1.239   2.454   0.000   3.694
  155        1.240   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.687
  157        1.239   2.453   0.000   3.692
  158        1.240   2.446   0.000   3.685
  159        1.239   2.450   0.000   3.690
  160        1.239   2.455   0.000   3.694
  161        1.239   2.454   0.000   3.693
  162        1.239   2.448   0.000   3.688
  163        1.239   2.452   0.000   3.691
  164        1.239   2.456   0.000   3.694
  165        1.239   2.450   0.000   3.689
  166        1.240   2.452   0.000   3.693
  167        1.239   2.458   0.000   3.697
  168        1.240   2.451   0.000   3.691
  169        1.242   2.441   0.000   3.683
  170        1.246   2.456   0.000   3.701
  171        1.240   2.444   0.000   3.685
  172        1.241   2.442   0.000   3.683
  173        1.255   2.407   0.000   3.662
  174        1.241   2.463   0.000   3.705
  175        1.239   2.454   0.000   3.694
  176        1.243   2.463   0.000   3.706
  177        1.241   2.443   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   2.452   0.000   3.692
  181        1.241   2.449   0.000   3.689
  182        1.239   2.451   0.000   3.690
  183        1.240   2.454   0.000   3.693
  184        1.240   2.454   0.000   3.694
  185        1.249   2.428   0.000   3.677
  186        1.241   2.441   0.000   3.682
  187        1.242   2.439   0.000   3.681
  188        1.257   2.406   0.000   3.663
  189        1.242   2.462   0.000   3.704
  190        1.239   2.452   0.000   3.691
  191        1.246   2.440   0.000   3.686
  192        1.240   2.445   0.000   3.685
  193        1.240   2.449   0.000   3.689
  194        1.240   2.451   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   2.453   0.000   3.692
  199        1.240   2.450   0.000   3.691
  200        1.239   2.455   0.000   3.694
  201        1.240   2.451   0.000   3.691
  202        1.240   2.447   0.000   3.688
  203        1.239   2.451   0.000   3.690
  204        1.240   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.689
  206        1.244   2.463   0.000   3.707
  207        1.240   2.442   0.000   3.682
  208        1.239   2.453   0.000   3.692
  209        1.240   2.447   0.000   3.687
  210        1.239   2.451   0.000   3.691
  211        1.239   2.453   0.000   3.692
  212        1.239   2.449   0.000   3.688
  213        1.239   2.453   0.000   3.692
  214        1.239   2.451   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.448   0.000   3.688
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.454   0.000   3.693
  220        1.239   2.451   0.000   3.691
  221        1.239   2.458   0.000   3.697
  222        1.239   2.448   0.000   3.687
  223        1.239   2.453   0.000   3.692
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.449   0.000   3.691
  227        1.240   2.451   0.000   3.691
  228        1.239   2.454   0.000   3.693
  229        1.242   2.464   0.000   3.706
  230        1.239   2.450   0.000   3.689
  231        1.240   2.447   0.000   3.687
  232        1.241   2.452   0.000   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.453   0.000   3.692
  235        1.240   2.453   0.000   3.693
  236        1.240   2.449   0.000   3.689
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.452   0.000   3.692
  240        1.239   2.452   0.000   3.691
  241        1.239   2.455   0.000   3.694
  242        1.240   2.450   0.000   3.690
  243        1.239   2.452   0.000   3.692
  244        1.254   2.432   0.000   3.686
  245        1.243   2.443   0.000   3.686
  246        1.240   2.445   0.000   3.684
  247        1.250   2.409   0.000   3.659
  248        1.247   2.443   0.000   3.690
  249        1.240   2.453   0.000   3.692
  250        1.241   2.457   0.000   3.698
  251        1.253   2.396   0.000   3.648
  252        1.239   2.455   0.000   3.694
  253        1.239   2.458   0.000   3.697
  254        1.240   2.446   0.000   3.686
  255        1.239   2.449   0.000   3.688
  256        1.242   2.453   0.000   3.695
  257        1.239   2.454   0.000   3.693
  258        1.239   2.450   0.000   3.690
  259        1.249   2.429   0.000   3.678
  260        1.243   2.446   0.000   3.689
  261        1.239   2.449   0.000   3.688
  262        1.247   2.433   0.000   3.680
  263        1.246   2.445   0.000   3.692
  264        1.239   2.455   0.000   3.694
  265        1.244   2.456   0.000   3.699
  266        1.253   2.400   0.000   3.653
  267        1.239   2.454   0.000   3.693
  268        1.240   2.457   0.000   3.697
  269        1.240   2.451   0.000   3.691
  270        1.239   2.452   0.000   3.691
  271        1.239   2.453   0.000   3.693
  272        1.239   2.453   0.000   3.692
  273        1.239   2.452   0.000   3.691
  274        1.242   2.451   0.000   3.694
  275        1.239   2.454   0.000   3.693
  276        1.239   2.453   0.000   3.693
  277        1.239   2.453   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.240   2.451   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   2.446   0.000   3.686
  283        1.239   2.457   0.000   3.697
  284        1.240   2.445   0.000   3.685
  285        1.239   2.449   0.000   3.688
  286        1.239   2.455   0.000   3.694
  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   3.695
  290        1.239   2.454   0.000   3.693
  291        1.239   2.449   0.000   3.689
  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   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.240   2.455   0.000   3.695
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.174 575.504  56.487 969.165



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000  -0.000  -0.000
   34       -0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1365: real time      0.1371
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8234: real time      1.8414
    FORCOR:  cpu time      1.1927: real time      1.1961
    FORHAR:  cpu time      0.0704: real time      0.0707
    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  =     -1811.63288219 eV

  energy  without entropy=    -1811.63288219  energy(sigma->0) =    -1811.63288219
 
 d Force = 0.1546650E+00[ 0.248E-01, 0.285E+00]  d Energy = 0.1549945E+00-0.329E-03
 d Force =-0.1241671E+01[-0.155E+01,-0.938E+00]  d Ewald  =-0.1241837E+01 0.165E-03


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


    POTLOK:  cpu time      1.1350: real time      1.1386


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.404689    0.095751
  FORCE total and by dimension    1.658452    0.317723
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.154995  1 .order   -0.154665   -0.284506   -0.024824
  (g-gl).g = 0.266E+00      g.g   = 0.267E+00  gl.gl    = 0.521E+00
 g(Force)  = 0.267E+00   g(Stress)= 0.000E+00 ortho     = 0.414E-02
 gamma     =   0.51056
 trial     =   1.05862
 opt step  =   1.15981  (harmonic =   1.15981) maximal distance =0.02830505
 next E    = -1811.633739   (d E  =  -0.15585)


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


    WAVPRE:  cpu time      0.0610: real time      0.0681
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135860.75 KBytes
  max/ min on nodes  :       6983.21       4307.05

    ORTHCH:  cpu time      0.7185: real time      0.7228
     LOOP+:  cpu time     40.5222: real time     40.8408


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


    POTLOK:  cpu time      0.1443: real time      0.1454
    SETDIJ:  cpu time      0.9858: real time      0.9884
     EDDAV:  cpu time      7.1257: real time      7.1735
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1379: real time      0.1386
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.3973: real time      8.4495

 eigenvalue-minimisations  :  4144
 total energy-change (2. order) :-0.7308462E-03  (-0.4697193E-01)
 number of electron    1199.9999923 magnetization       0.0000000
 augmentation part      -31.8377118 magnetization       0.0000072

  free energy =  -0.181163353193E+04  energy without entropy=  -0.181163353193E+04


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




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


    POTLOK:  cpu time      0.1454: real time      0.1464
    SETDIJ:  cpu time      0.9892: real time      0.9917
    EDDIAG:  cpu time      0.7548: real time      0.7597
  RMM-DIIS:  cpu time      3.4733: real time      3.5018
    ORTHCH:  cpu time      0.1623: real time      0.1632
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1428: real time      0.1434
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6719: real time      5.7102

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6195067E-03  (-0.7810522E-03)
 number of electron    1199.9999923 magnetization       0.0000000
 augmentation part      -31.8380501 magnetization       0.0000063

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0100
  1.0100

  free energy =  -0.181163415144E+04  energy without entropy=  -0.181163415144E+04


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




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


    POTLOK:  cpu time      0.1540: real time      0.1550
    SETDIJ:  cpu time      0.9885: real time      0.9911
    EDDIAG:  cpu time      0.7997: real time      0.8047
  RMM-DIIS:  cpu time      2.9551: real time      2.9769
    ORTHCH:  cpu time      0.1580: real time      0.1636
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.0560: real time      5.0919

 eigenvalue-minimisations  :  2814
 total energy-change (2. order) :-0.6728491E-04  (-0.1179327E-03)
 number of electron    1199.9999923 magnetization       0.0000000
 augmentation part      -31.8380501 magnetization       0.0000063

  free energy =  -0.181163421872E+04  energy without entropy=  -0.181163421872E+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   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.007   1.396   0.378   2.782
    6        1.006   1.389   0.375   2.770
    7        1.007   1.395   0.378   2.781
    8        1.007   1.397   0.379   2.782
    9        1.005   1.385   0.373   2.763
   10        1.007   1.393   0.377   2.777
   11        1.004   1.382   0.372   2.759
   12        1.006   1.392   0.376   2.774
   13        1.011   1.413   0.385   2.809
   14        1.006   1.393   0.377   2.776
   15        1.005   1.383   0.372   2.760
   16        1.012   1.408   0.391   2.811
   17        1.005   1.384   0.373   2.762
   18        1.007   1.394   0.377   2.779
   19        1.039   1.408   0.399   2.846
   20        1.000   1.367   0.375   2.741
   21        1.005   1.380   0.372   2.756
   22        1.019   1.376   0.376   2.772
   23        1.020   1.398   0.382   2.800
   24        1.002   1.368   0.366   2.736
   25        1.010   1.405   0.384   2.799
   26        1.002   1.319   0.352   2.672
   27        1.007   1.397   0.379   2.783
   28        1.008   1.398   0.380   2.786
   29        1.006   1.388   0.375   2.769
   30        1.006   1.390   0.376   2.771
   31        1.013   1.401   0.388   2.802
   32        1.007   1.396   0.379   2.782
   33        1.006   1.387   0.374   2.767
   34        1.035   1.414   0.420   2.869
   35        0.999   1.357   0.366   2.722
   36        1.009   1.402   0.380   2.791
   37        1.031   1.367   0.381   2.779
   38        1.027   1.396   0.380   2.802
   39        1.002   1.371   0.368   2.742
   40        1.013   1.417   0.389   2.819
   41        1.009   1.370   0.366   2.744
   42        1.006   1.392   0.377   2.774
   43        1.010   1.406   0.383   2.799
   44        1.007   1.396   0.378   2.781
   45        1.005   1.386   0.374   2.765
   46        1.005   1.384   0.374   2.762
   47        1.007   1.398   0.380   2.784
   48        1.005   1.387   0.374   2.767
   49        1.014   1.404   0.389   2.807
   50        1.006   1.392   0.377   2.774
   51        1.006   1.390   0.375   2.771
   52        1.010   1.403   0.390   2.802
   53        1.005   1.386   0.374   2.766
   54        1.006   1.384   0.372   2.762
   55        1.009   1.405   0.385   2.798
   56        1.001   1.322   0.354   2.677
   57        1.006   1.392   0.376   2.774
   58        1.006   1.393   0.377   2.776
   59        1.006   1.389   0.375   2.771
   60        1.005   1.388   0.375   2.768
   61        1.006   1.390   0.376   2.772
   62        1.007   1.398   0.379   2.784
   63        1.005   1.386   0.374   2.765
   64        1.010   1.402   0.380   2.792
   65        1.005   1.386   0.374   2.765
   66        1.004   1.382   0.372   2.758
   67        1.008   1.399   0.380   2.787
   68        1.007   1.396   0.378   2.781
   69        1.005   1.387   0.374   2.767
   70        1.012   1.415   0.386   2.813
   71        1.004   1.382   0.372   2.758
   72        1.005   1.382   0.372   2.759
   73        1.008   1.402   0.381   2.791
   74        1.004   1.377   0.370   2.750
   75        1.004   1.379   0.371   2.754
   76        1.004   1.379   0.371   2.754
   77        1.006   1.393   0.378   2.777
   78        1.006   1.389   0.375   2.770
   79        1.007   1.399   0.381   2.787
   80        1.006   1.402   0.383   2.792
   81        1.005   1.384   0.373   2.762
   82        1.005   1.383   0.374   2.762
   83        1.000   1.352   0.360   2.713
   84        1.008   1.398   0.379   2.786
   85        1.006   1.392   0.377   2.775
   86        1.006   1.390   0.376   2.773
   87        1.004   1.378   0.370   2.752
   88        1.006   1.394   0.378   2.778
   89        1.007   1.397   0.379   2.783
   90        1.005   1.383   0.372   2.760
   91        1.005   1.386   0.374   2.765
   92        1.009   1.404   0.382   2.795
   93        1.007   1.394   0.378   2.778
   94        1.013   1.406   0.390   2.809
   95        1.012   1.406   0.393   2.811
   96        1.004   1.379   0.371   2.755
   97        1.001   1.316   0.352   2.669
   98        0.998   1.257   0.386   2.641
   99        1.003   1.379   0.373   2.755
  100        1.006   1.389   0.376   2.771
  101        1.019   1.404   0.387   2.809
  102        1.007   1.398   0.380   2.785
  103        1.007   1.395   0.378   2.781
  104        1.008   1.397   0.379   2.785
  105        1.005   1.382   0.372   2.760
  106        1.004   1.379   0.371   2.754
  107        1.006   1.390   0.376   2.772
  108        1.007   1.395   0.378   2.780
  109        1.012   1.396   0.385   2.793
  110        1.005   1.380   0.380   2.765
  111        1.005   1.388   0.375   2.768
  112        1.004   1.370   0.377   2.750
  113        1.005   1.338   0.364   2.707
  114        1.009   1.399   0.379   2.787
  115        1.003   1.375   0.371   2.749
  116        1.019   1.387   0.383   2.789
  117        1.007   1.398   0.380   2.785
  118        1.005   1.382   0.372   2.759
  119        1.007   1.389   0.375   2.771
  120        1.006   1.384   0.373   2.763
  121        1.006   1.391   0.376   2.773
  122        1.005   1.382   0.372   2.758
  123        1.005   1.385   0.373   2.763
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.766
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.385   0.375   2.765
  129        1.006   1.390   0.376   2.772
  130        1.004   1.381   0.372   2.758
  131        1.010   1.413   0.387   2.810
  132        1.004   1.379   0.371   2.754
  133        1.006   1.395   0.378   2.780
  134        1.010   1.410   0.385   2.805
  135        1.004   1.380   0.371   2.755
  136        1.006   1.391   0.376   2.773
  137        1.008   1.401   0.380   2.789
  138        1.005   1.385   0.373   2.763
  139        1.005   1.389   0.375   2.769
  140        1.004   1.380   0.371   2.755
  141        1.005   1.384   0.373   2.762
  142        1.005   1.388   0.375   2.768
  143        1.004   1.378   0.371   2.753
  144        1.006   1.388   0.375   2.769
  145        1.005   1.387   0.374   2.767
  146        1.008   1.400   0.380   2.787
  147        1.004   1.383   0.373   2.760
  148        1.005   1.387   0.374   2.766
  149        1.008   1.407   0.384   2.799
  150        1.005   1.384   0.373   2.762
  151        1.239   2.454   0.000   3.693
  152        1.239   2.456   0.000   3.695
  153        1.239   2.450   0.000   3.689
  154        1.239   2.454   0.000   3.694
  155        1.240   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.687
  157        1.239   2.452   0.000   3.692
  158        1.240   2.445   0.000   3.685
  159        1.239   2.450   0.000   3.690
  160        1.239   2.455   0.000   3.694
  161        1.239   2.454   0.000   3.693
  162        1.239   2.449   0.000   3.688
  163        1.239   2.452   0.000   3.691
  164        1.239   2.455   0.000   3.694
  165        1.239   2.449   0.000   3.689
  166        1.240   2.452   0.000   3.693
  167        1.239   2.458   0.000   3.697
  168        1.240   2.451   0.000   3.691
  169        1.242   2.441   0.000   3.683
  170        1.246   2.455   0.000   3.701
  171        1.240   2.445   0.000   3.685
  172        1.241   2.442   0.000   3.683
  173        1.255   2.407   0.000   3.662
  174        1.241   2.463   0.000   3.705
  175        1.239   2.454   0.000   3.694
  176        1.243   2.464   0.000   3.707
  177        1.241   2.443   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   2.452   0.000   3.692
  181        1.240   2.449   0.000   3.689
  182        1.239   2.451   0.000   3.690
  183        1.240   2.453   0.000   3.693
  184        1.240   2.454   0.000   3.694
  185        1.249   2.428   0.000   3.676
  186        1.241   2.441   0.000   3.682
  187        1.242   2.439   0.000   3.681
  188        1.257   2.407   0.000   3.664
  189        1.242   2.462   0.000   3.704
  190        1.239   2.452   0.000   3.691
  191        1.246   2.440   0.000   3.686
  192        1.240   2.445   0.000   3.685
  193        1.240   2.449   0.000   3.689
  194        1.240   2.451   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   2.453   0.000   3.692
  199        1.240   2.450   0.000   3.691
  200        1.239   2.455   0.000   3.694
  201        1.240   2.451   0.000   3.691
  202        1.240   2.448   0.000   3.688
  203        1.239   2.451   0.000   3.690
  204        1.240   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.689
  206        1.244   2.462   0.000   3.706
  207        1.240   2.442   0.000   3.683
  208        1.239   2.453   0.000   3.692
  209        1.240   2.447   0.000   3.686
  210        1.239   2.451   0.000   3.691
  211        1.239   2.453   0.000   3.692
  212        1.239   2.449   0.000   3.688
  213        1.239   2.453   0.000   3.693
  214        1.239   2.451   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.448   0.000   3.688
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.454   0.000   3.693
  220        1.239   2.451   0.000   3.691
  221        1.239   2.458   0.000   3.697
  222        1.239   2.448   0.000   3.687
  223        1.239   2.453   0.000   3.692
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.687
  226        1.242   2.449   0.000   3.691
  227        1.240   2.451   0.000   3.691
  228        1.239   2.454   0.000   3.693
  229        1.242   2.464   0.000   3.706
  230        1.239   2.450   0.000   3.689
  231        1.240   2.447   0.000   3.687
  232        1.241   2.452   0.000   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.453   0.000   3.692
  235        1.240   2.453   0.000   3.693
  236        1.240   2.449   0.000   3.689
  237        1.239   2.449   0.000   3.688
  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   2.455   0.000   3.694
  242        1.240   2.450   0.000   3.690
  243        1.239   2.452   0.000   3.692
  244        1.254   2.432   0.000   3.686
  245        1.243   2.443   0.000   3.686
  246        1.240   2.445   0.000   3.684
  247        1.250   2.409   0.000   3.659
  248        1.247   2.442   0.000   3.689
  249        1.240   2.453   0.000   3.692
  250        1.241   2.457   0.000   3.698
  251        1.253   2.395   0.000   3.648
  252        1.239   2.455   0.000   3.694
  253        1.239   2.458   0.000   3.697
  254        1.240   2.446   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.242   2.453   0.000   3.696
  257        1.239   2.454   0.000   3.693
  258        1.239   2.450   0.000   3.690
  259        1.249   2.430   0.000   3.679
  260        1.243   2.446   0.000   3.689
  261        1.239   2.449   0.000   3.688
  262        1.247   2.433   0.000   3.680
  263        1.246   2.446   0.000   3.692
  264        1.239   2.455   0.000   3.694
  265        1.244   2.455   0.000   3.699
  266        1.253   2.400   0.000   3.653
  267        1.239   2.454   0.000   3.693
  268        1.240   2.457   0.000   3.697
  269        1.240   2.450   0.000   3.691
  270        1.239   2.451   0.000   3.691
  271        1.239   2.453   0.000   3.692
  272        1.239   2.453   0.000   3.692
  273        1.239   2.452   0.000   3.691
  274        1.242   2.452   0.000   3.694
  275        1.239   2.454   0.000   3.693
  276        1.239   2.453   0.000   3.693
  277        1.239   2.453   0.000   3.691
  278        1.239   2.453   0.000   3.692
  279        1.240   2.451   0.000   3.691
  280        1.242   2.454   0.000   3.696
  281        1.240   2.449   0.000   3.689
  282        1.240   2.446   0.000   3.686
  283        1.239   2.457   0.000   3.696
  284        1.240   2.445   0.000   3.685
  285        1.240   2.448   0.000   3.688
  286        1.239   2.455   0.000   3.694
  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   3.695
  290        1.239   2.454   0.000   3.693
  291        1.239   2.449   0.000   3.689
  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   3.690
  295        1.239   2.455   0.000   3.694
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.240   2.455   0.000   3.695
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.174 575.507  56.488 969.170



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000  -0.000  -0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000  -0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000   0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1383: real time      0.1388
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8383: real time      1.8489
    FORCOR:  cpu time      1.2063: real time      1.2097
    FORHAR:  cpu time      0.0705: real time      0.0708
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.63421872 eV

  energy  without entropy=    -1811.63421872  energy(sigma->0) =    -1811.63421872
 
 d Force = 0.1169841E-02[-0.333E-04, 0.237E-02]  d Energy = 0.1336532E-02-0.167E-03
 d Force =-0.1505252E+00[-0.153E+00,-0.148E+00]  d Ewald  =-0.1505257E+00 0.427E-06


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


    POTLOK:  cpu time      1.1439: real time      1.1472


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.461325    0.103743
  FORCE total and by dimension    1.796887    0.347929
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0607: real time      0.0912
    FEWALD:  cpu time      0.0082: real time      0.0084

 real space projection operators:
  total allocation   :     135850.14 KBytes
  max/ min on nodes  :       6981.52       4307.60

    ORTHCH:  cpu time      0.7202: real time      0.7246
     LOOP+:  cpu time     24.4025: real time     24.5867


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


    POTLOK:  cpu time      0.1439: real time      0.1450
    SETDIJ:  cpu time      0.9844: real time      0.9870
     EDDAV:  cpu time      5.9552: real time      5.9966
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1384: real time      0.1390
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2253: real time      7.2711

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.4922323E-01  (-0.3552146E+01)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8343232 magnetization       0.0000008

  free energy =  -0.181168337467E+04  energy without entropy=  -0.181168337466E+04


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




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


    POTLOK:  cpu time      0.1491: real time      0.1698
    SETDIJ:  cpu time      0.9872: real time      0.9898
    EDDIAG:  cpu time      0.7550: real time      0.7600
  RMM-DIIS:  cpu time      3.5305: real time      3.5588
    ORTHCH:  cpu time      0.1638: real time      0.1648
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1509: real time      0.1515
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7411: real time      5.7993

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4131177E-01  (-0.5525170E-01)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8320816 magnetization      -0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0145
  1.0145

  free energy =  -0.181172468643E+04  energy without entropy=  -0.181172468643E+04


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




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


    POTLOK:  cpu time      0.1456: real time      0.1466
    SETDIJ:  cpu time      0.9814: real time      0.9839
    EDDIAG:  cpu time      0.7460: real time      0.7509
  RMM-DIIS:  cpu time      3.5717: real time      3.5999
    ORTHCH:  cpu time      0.1647: real time      0.1657
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7516: real time      5.7900

 eigenvalue-minimisations  :  3499
 total energy-change (2. order) :-0.3160857E-02  (-0.7722029E-02)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8322310 magnetization      -0.0000045

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2470
  1.2470  1.2470

  free energy =  -0.181172784729E+04  energy without entropy=  -0.181172784729E+04


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




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


    POTLOK:  cpu time      0.1620: real time      0.1635
    SETDIJ:  cpu time      0.9834: real time      0.9860
    EDDIAG:  cpu time      1.3419: real time      1.3488
  RMM-DIIS:  cpu time      3.5044: real time      3.5298
    ORTHCH:  cpu time      0.1599: real time      0.1610
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1378: real time      0.1384
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.2931: real time      6.3312

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2000663E-02  (-0.1227776E-02)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8346918 magnetization      -0.0000026

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4409
  2.1577  1.2637  0.9012

  free energy =  -0.181172584663E+04  energy without entropy=  -0.181172584662E+04


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




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


    POTLOK:  cpu time      0.1447: real time      0.1457
    SETDIJ:  cpu time      0.9844: real time      0.9870
    EDDIAG:  cpu time      0.7772: real time      0.7822
  RMM-DIIS:  cpu time      3.5597: real time      3.5861
    ORTHCH:  cpu time      0.1598: real time      0.1609
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1389: real time      0.1394
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7685: real time      5.8050

 eigenvalue-minimisations  :  3508
 total energy-change (2. order) :-0.5865402E-04  (-0.3918296E-03)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8356524 magnetization      -0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4445
  2.1583  1.3765  1.3765  0.8665

  free energy =  -0.181172590528E+04  energy without entropy=  -0.181172590528E+04


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




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


    POTLOK:  cpu time      0.1440: real time      0.1451
    SETDIJ:  cpu time      0.9819: real time      0.9845
    EDDIAG:  cpu time      0.7450: real time      0.7500
  RMM-DIIS:  cpu time      2.8139: real time      2.8355
    ORTHCH:  cpu time      0.1569: real time      0.1580
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.8430: real time      4.8745

 eigenvalue-minimisations  :  2630
 total energy-change (2. order) :-0.5411829E-04  (-0.7700835E-04)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8356524 magnetization      -0.0000010

  free energy =  -0.181172595940E+04  energy without entropy=  -0.181172595940E+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   1.381   0.372   2.757
    3        1.006   1.390   0.376   2.771
    4        1.007   1.398   0.380   2.785
    5        1.007   1.396   0.378   2.781
    6        1.006   1.390   0.375   2.771
    7        1.006   1.391   0.376   2.774
    8        1.006   1.392   0.376   2.774
    9        1.005   1.385   0.374   2.764
   10        1.007   1.395   0.378   2.780
   11        1.004   1.380   0.371   2.756
   12        1.006   1.389   0.375   2.770
   13        1.010   1.405   0.382   2.797
   14        1.005   1.388   0.375   2.768
   15        1.006   1.390   0.376   2.771
   16        1.012   1.408   0.390   2.810
   17        1.005   1.387   0.374   2.766
   18        1.006   1.391   0.376   2.774
   19        1.039   1.407   0.398   2.844
   20        1.000   1.366   0.374   2.740
   21        1.005   1.381   0.372   2.757
   22        1.018   1.372   0.374   2.763
   23        1.019   1.399   0.382   2.801
   24        1.001   1.363   0.365   2.729
   25        1.012   1.416   0.389   2.817
   26        1.002   1.317   0.351   2.670
   27        1.006   1.393   0.377   2.776
   28        1.009   1.406   0.383   2.799
   29        1.006   1.390   0.376   2.772
   30        1.005   1.388   0.375   2.768
   31        1.013   1.400   0.388   2.801
   32        1.007   1.394   0.378   2.779
   33        1.006   1.389   0.375   2.771
   34        1.038   1.418   0.423   2.879
   35        0.998   1.352   0.364   2.714
   36        1.009   1.402   0.380   2.790
   37        1.033   1.368   0.382   2.783
   38        1.026   1.401   0.382   2.809
   39        1.002   1.370   0.368   2.740
   40        1.013   1.418   0.389   2.820
   41        1.009   1.373   0.367   2.750
   42        1.006   1.391   0.377   2.774
   43        1.011   1.407   0.383   2.801
   44        1.007   1.393   0.377   2.776
   45        1.005   1.386   0.374   2.764
   46        1.005   1.385   0.374   2.764
   47        1.006   1.391   0.376   2.772
   48        1.005   1.385   0.373   2.762
   49        1.013   1.403   0.389   2.806
   50        1.005   1.388   0.375   2.768
   51        1.006   1.387   0.374   2.766
   52        1.009   1.402   0.389   2.800
   53        1.007   1.396   0.379   2.782
   54        1.007   1.395   0.377   2.779
   55        1.008   1.399   0.382   2.789
   56        1.001   1.321   0.354   2.676
   57        1.006   1.391   0.376   2.774
   58        1.005   1.386   0.374   2.764
   59        1.005   1.387   0.374   2.767
   60        1.005   1.385   0.373   2.763
   61        1.005   1.386   0.374   2.765
   62        1.006   1.391   0.376   2.774
   63        1.006   1.388   0.375   2.769
   64        1.011   1.409   0.384   2.803
   65        1.006   1.391   0.376   2.774
   66        1.004   1.380   0.371   2.755
   67        1.007   1.393   0.378   2.777
   68        1.006   1.393   0.377   2.776
   69        1.005   1.387   0.374   2.766
   70        1.011   1.412   0.385   2.808
   71        1.004   1.383   0.373   2.760
   72        1.005   1.386   0.373   2.764
   73        1.007   1.398   0.379   2.785
   74        1.003   1.374   0.368   2.746
   75        1.005   1.386   0.374   2.765
   76        1.004   1.383   0.373   2.760
   77        1.006   1.394   0.378   2.778
   78        1.006   1.389   0.375   2.769
   79        1.007   1.398   0.380   2.785
   80        1.006   1.403   0.384   2.793
   81        1.005   1.382   0.372   2.758
   82        1.005   1.385   0.374   2.764
   83        1.001   1.357   0.362   2.719
   84        1.008   1.399   0.379   2.786
   85        1.006   1.392   0.377   2.775
   86        1.008   1.399   0.380   2.787
   87        1.004   1.376   0.369   2.749
   88        1.006   1.395   0.378   2.779
   89        1.006   1.393   0.377   2.777
   90        1.005   1.389   0.375   2.770
   91        1.006   1.389   0.375   2.770
   92        1.009   1.404   0.382   2.795
   93        1.006   1.391   0.376   2.774
   94        1.013   1.408   0.391   2.812
   95        1.011   1.400   0.390   2.801
   96        1.004   1.380   0.371   2.756
   97        1.001   1.313   0.351   2.665
   98        1.001   1.268   0.390   2.659
   99        1.003   1.380   0.374   2.757
  100        1.007   1.392   0.378   2.776
  101        1.017   1.397   0.383   2.798
  102        1.007   1.399   0.380   2.786
  103        1.006   1.391   0.376   2.773
  104        1.010   1.409   0.385   2.804
  105        1.005   1.384   0.373   2.762
  106        1.005   1.384   0.373   2.762
  107        1.006   1.392   0.377   2.775
  108        1.006   1.388   0.375   2.769
  109        1.011   1.394   0.384   2.789
  110        1.004   1.378   0.379   2.761
  111        1.005   1.387   0.374   2.766
  112        1.004   1.371   0.377   2.752
  113        1.007   1.345   0.367   2.719
  114        1.009   1.400   0.380   2.789
  115        1.004   1.377   0.371   2.752
  116        1.019   1.396   0.388   2.804
  117        1.007   1.401   0.381   2.789
  118        1.005   1.387   0.375   2.767
  119        1.007   1.390   0.375   2.772
  120        1.006   1.387   0.374   2.766
  121        1.006   1.393   0.377   2.777
  122        1.005   1.387   0.374   2.767
  123        1.005   1.387   0.374   2.767
  124        1.006   1.389   0.375   2.770
  125        1.005   1.389   0.376   2.770
  126        1.006   1.392   0.376   2.774
  127        1.006   1.390   0.376   2.771
  128        1.005   1.383   0.374   2.761
  129        1.006   1.392   0.377   2.775
  130        1.004   1.381   0.372   2.756
  131        1.009   1.406   0.384   2.799
  132        1.005   1.381   0.372   2.757
  133        1.006   1.390   0.376   2.772
  134        1.009   1.404   0.382   2.794
  135        1.004   1.380   0.371   2.756
  136        1.006   1.390   0.376   2.772
  137        1.008   1.401   0.380   2.789
  138        1.005   1.385   0.374   2.763
  139        1.005   1.388   0.375   2.768
  140        1.005   1.383   0.373   2.761
  141        1.006   1.388   0.375   2.768
  142        1.005   1.383   0.372   2.760
  143        1.004   1.379   0.371   2.754
  144        1.005   1.387   0.374   2.767
  145        1.006   1.390   0.376   2.772
  146        1.008   1.402   0.381   2.791
  147        1.004   1.383   0.372   2.759
  148        1.005   1.389   0.375   2.769
  149        1.007   1.401   0.381   2.789
  150        1.005   1.386   0.374   2.764
  151        1.239   2.453   0.000   3.693
  152        1.239   2.456   0.000   3.695
  153        1.239   2.450   0.000   3.689
  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   3.688
  157        1.239   2.453   0.000   3.692
  158        1.240   2.445   0.000   3.685
  159        1.240   2.450   0.000   3.689
  160        1.239   2.455   0.000   3.694
  161        1.239   2.456   0.000   3.695
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.691
  164        1.239   2.456   0.000   3.695
  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   2.449   0.000   3.689
  169        1.242   2.441   0.000   3.683
  170        1.246   2.463   0.000   3.709
  171        1.240   2.447   0.000   3.687
  172        1.241   2.441   0.000   3.681
  173        1.255   2.404   0.000   3.659
  174        1.241   2.461   0.000   3.702
  175        1.239   2.453   0.000   3.693
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.682
  178        1.239   2.453   0.000   3.693
  179        1.239   2.457   0.000   3.696
  180        1.239   2.452   0.000   3.692
  181        1.240   2.449   0.000   3.690
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.692
  184        1.240   2.451   0.000   3.691
  185        1.249   2.428   0.000   3.676
  186        1.241   2.441   0.000   3.682
  187        1.242   2.439   0.000   3.681
  188        1.257   2.406   0.000   3.663
  189        1.242   2.465   0.000   3.706
  190        1.239   2.452   0.000   3.692
  191        1.246   2.438   0.000   3.683
  192        1.240   2.446   0.000   3.685
  193        1.240   2.449   0.000   3.689
  194        1.240   2.451   0.000   3.691
  195        1.239   2.452   0.000   3.691
  196        1.239   2.451   0.000   3.690
  197        1.239   2.452   0.000   3.692
  198        1.239   2.453   0.000   3.692
  199        1.240   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.690
  202        1.240   2.451   0.000   3.691
  203        1.239   2.449   0.000   3.688
  204        1.240   2.449   0.000   3.689
  205        1.239   2.450   0.000   3.689
  206        1.243   2.463   0.000   3.706
  207        1.240   2.442   0.000   3.683
  208        1.239   2.453   0.000   3.692
  209        1.240   2.449   0.000   3.689
  210        1.239   2.450   0.000   3.690
  211        1.239   2.452   0.000   3.691
  212        1.239   2.450   0.000   3.689
  213        1.239   2.453   0.000   3.693
  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   2.450   0.000   3.689
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.693
  220        1.239   2.451   0.000   3.691
  221        1.239   2.458   0.000   3.697
  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   2.449   0.000   3.689
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.463   0.000   3.705
  230        1.239   2.450   0.000   3.689
  231        1.240   2.447   0.000   3.687
  232        1.241   2.455   0.000   3.696
  233        1.240   2.454   0.000   3.694
  234        1.239   2.454   0.000   3.694
  235        1.239   2.454   0.000   3.694
  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   2.452   0.000   3.691
  241        1.239   2.458   0.000   3.697
  242        1.239   2.449   0.000   3.688
  243        1.239   2.452   0.000   3.692
  244        1.255   2.429   0.000   3.684
  245        1.243   2.444   0.000   3.688
  246        1.240   2.444   0.000   3.684
  247        1.250   2.409   0.000   3.659
  248        1.247   2.448   0.000   3.695
  249        1.240   2.453   0.000   3.693
  250        1.241   2.456   0.000   3.697
  251        1.253   2.398   0.000   3.651
  252        1.239   2.453   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.446   0.000   3.686
  255        1.239   2.449   0.000   3.689
  256        1.242   2.454   0.000   3.697
  257        1.239   2.453   0.000   3.692
  258        1.239   2.452   0.000   3.691
  259        1.248   2.431   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.247   2.435   0.000   3.682
  263        1.246   2.446   0.000   3.692
  264        1.239   2.455   0.000   3.694
  265        1.243   2.455   0.000   3.698
  266        1.253   2.401   0.000   3.654
  267        1.239   2.454   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   2.450   0.000   3.689
  271        1.240   2.451   0.000   3.691
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.691
  274        1.242   2.453   0.000   3.696
  275        1.239   2.453   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   3.693
  279        1.240   2.452   0.000   3.691
  280        1.242   2.454   0.000   3.696
  281        1.240   2.449   0.000   3.689
  282        1.239   2.448   0.000   3.688
  283        1.239   2.458   0.000   3.698
  284        1.240   2.445   0.000   3.685
  285        1.240   2.447   0.000   3.686
  286        1.239   2.456   0.000   3.696
  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   2.454   0.000   3.693
  291        1.239   2.449   0.000   3.689
  292        1.239   2.453   0.000   3.692
  293        1.239   2.452   0.000   3.692
  294        1.239   2.450   0.000   3.689
  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   2.456   0.000   3.695
  299        1.240   2.453   0.000   3.692
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.175 575.558  56.502 969.235



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1326: real time      0.1332
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8049: real time      1.8161
    FORCOR:  cpu time      1.2031: real time      1.2089
    FORHAR:  cpu time      0.0737: real time      0.0749
    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  =     -1811.72595940 eV

  energy  without entropy=    -1811.72595940  energy(sigma->0) =    -1811.72595940
 
 d Force = 0.9043861E-01[ 0.130E-01, 0.168E+00]  d Energy = 0.9174067E-01-0.130E-02
 d Force =-0.1497374E+01[-0.167E+01,-0.133E+01]  d Ewald  =-0.1497344E+01-0.298E-04


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


    POTLOK:  cpu time      1.1418: real time      1.1500


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.236089    0.071687
  FORCE total and by dimension    1.241658    0.235411
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.091741  1 .order   -0.090439   -0.167840   -0.013038
  (g-gl).g = 0.157E+00      g.g   = 0.156E+00  gl.gl    = 0.267E+00
 g(Force)  = 0.156E+00   g(Stress)= 0.000E+00 ortho     =-0.329E-03
 gamma     =   0.59027
 trial     =   1.07885
 opt step  =   1.16502  (harmonic =   1.16972) maximal distance =0.02754991
 next E    = -1811.726481   (d E  =  -0.09226)


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


    WAVPRE:  cpu time      0.0613: real time      0.0677
    FEWALD:  cpu time      0.0211: real time      0.0212

 real space projection operators:
  total allocation   :     135848.14 KBytes
  max/ min on nodes  :       6981.10       4308.75

    ORTHCH:  cpu time      0.8389: real time      0.8481
     LOOP+:  cpu time     40.9986: real time     41.3099


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


    POTLOK:  cpu time      0.1430: real time      0.1441
    SETDIJ:  cpu time      0.9832: real time      0.9858
     EDDAV:  cpu time      8.3062: real time      8.3586
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1421: real time      0.1427
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      9.5795: real time      9.6362

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.3609842E-03  (-0.2265364E-01)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8344450 magnetization       0.0000027

  free energy =  -0.181172626626E+04  energy without entropy=  -0.181172626626E+04


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




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


    POTLOK:  cpu time      0.1480: real time      0.1490
    SETDIJ:  cpu time      0.9887: real time      0.9913
    EDDIAG:  cpu time      0.7602: real time      0.7650
  RMM-DIIS:  cpu time      3.4371: real time      3.4646
    ORTHCH:  cpu time      0.1584: real time      0.1594
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1388: real time      0.1394
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6346: real time      5.6723

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2918829E-03  (-0.3688267E-03)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8346439 magnetization       0.0000014

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9982
  0.9982

  free energy =  -0.181172655815E+04  energy without entropy=  -0.181172655814E+04


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




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


    POTLOK:  cpu time      0.1692: real time      0.1703
    SETDIJ:  cpu time      0.9799: real time      0.9826
    EDDIAG:  cpu time      0.7512: real time      0.7562
  RMM-DIIS:  cpu time      2.6151: real time      2.6346
    ORTHCH:  cpu time      0.1583: real time      0.1593
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6745: real time      4.7038

 eigenvalue-minimisations  :  2476
 total energy-change (2. order) :-0.3245906E-04  (-0.5470488E-04)
 number of electron    1199.9999917 magnetization       0.0000000
 augmentation part      -31.8346439 magnetization       0.0000014

  free energy =  -0.181172659061E+04  energy without entropy=  -0.181172659060E+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   1.381   0.372   2.757
    3        1.006   1.389   0.375   2.771
    4        1.007   1.398   0.380   2.785
    5        1.007   1.396   0.378   2.781
    6        1.006   1.390   0.375   2.771
    7        1.006   1.391   0.376   2.773
    8        1.006   1.391   0.376   2.774
    9        1.005   1.386   0.374   2.764
   10        1.007   1.395   0.378   2.780
   11        1.004   1.380   0.371   2.756
   12        1.006   1.389   0.375   2.770
   13        1.010   1.404   0.381   2.796
   14        1.005   1.388   0.375   2.768
   15        1.006   1.390   0.376   2.772
   16        1.012   1.408   0.390   2.810
   17        1.005   1.387   0.374   2.766
   18        1.006   1.391   0.376   2.773
   19        1.039   1.407   0.398   2.844
   20        0.999   1.366   0.374   2.739
   21        1.005   1.381   0.372   2.757
   22        1.018   1.371   0.374   2.763
   23        1.019   1.399   0.382   2.801
   24        1.001   1.363   0.364   2.729
   25        1.012   1.417   0.390   2.818
   26        1.002   1.317   0.351   2.670
   27        1.006   1.393   0.377   2.776
   28        1.009   1.407   0.384   2.800
   29        1.006   1.390   0.376   2.772
   30        1.005   1.388   0.374   2.768
   31        1.013   1.400   0.388   2.801
   32        1.007   1.394   0.378   2.779
   33        1.006   1.390   0.375   2.771
   34        1.038   1.419   0.423   2.880
   35        0.998   1.351   0.364   2.713
   36        1.009   1.402   0.380   2.790
   37        1.033   1.368   0.382   2.783
   38        1.026   1.401   0.382   2.809
   39        1.002   1.370   0.368   2.740
   40        1.013   1.418   0.389   2.820
   41        1.009   1.374   0.368   2.750
   42        1.006   1.391   0.376   2.774
   43        1.011   1.408   0.383   2.802
   44        1.007   1.393   0.377   2.776
   45        1.005   1.385   0.374   2.764
   46        1.005   1.385   0.374   2.764
   47        1.006   1.390   0.376   2.771
   48        1.005   1.384   0.373   2.762
   49        1.013   1.403   0.389   2.806
   50        1.005   1.388   0.375   2.767
   51        1.006   1.386   0.374   2.766
   52        1.009   1.402   0.389   2.799
   53        1.007   1.397   0.379   2.783
   54        1.007   1.395   0.378   2.780
   55        1.008   1.398   0.382   2.788
   56        1.001   1.321   0.353   2.676
   57        1.006   1.391   0.376   2.774
   58        1.005   1.385   0.373   2.763
   59        1.005   1.387   0.374   2.767
   60        1.005   1.385   0.373   2.763
   61        1.005   1.386   0.374   2.765
   62        1.006   1.391   0.376   2.773
   63        1.006   1.389   0.375   2.769
   64        1.011   1.410   0.384   2.804
   65        1.006   1.392   0.377   2.774
   66        1.004   1.380   0.371   2.755
   67        1.007   1.392   0.377   2.776
   68        1.006   1.392   0.377   2.775
   69        1.005   1.387   0.374   2.766
   70        1.011   1.412   0.385   2.808
   71        1.004   1.383   0.373   2.760
   72        1.005   1.386   0.374   2.765
   73        1.007   1.398   0.379   2.784
   74        1.003   1.374   0.368   2.745
   75        1.005   1.387   0.374   2.766
   76        1.004   1.384   0.373   2.761
   77        1.006   1.394   0.378   2.778
   78        1.006   1.389   0.375   2.769
   79        1.007   1.397   0.380   2.784
   80        1.006   1.403   0.384   2.793
   81        1.005   1.382   0.372   2.758
   82        1.005   1.385   0.374   2.764
   83        1.001   1.357   0.362   2.720
   84        1.008   1.399   0.379   2.786
   85        1.006   1.392   0.377   2.775
   86        1.008   1.400   0.381   2.788
   87        1.004   1.376   0.369   2.749
   88        1.006   1.395   0.378   2.779
   89        1.006   1.393   0.377   2.776
   90        1.005   1.390   0.376   2.771
   91        1.006   1.390   0.375   2.771
   92        1.009   1.404   0.382   2.795
   93        1.006   1.391   0.376   2.773
   94        1.013   1.408   0.391   2.813
   95        1.011   1.399   0.390   2.800
   96        1.004   1.380   0.372   2.756
   97        1.001   1.313   0.351   2.664
   98        1.001   1.269   0.391   2.661
   99        1.003   1.381   0.374   2.758
  100        1.007   1.392   0.378   2.777
  101        1.017   1.397   0.383   2.797
  102        1.007   1.399   0.380   2.786
  103        1.006   1.391   0.376   2.772
  104        1.010   1.410   0.385   2.805
  105        1.005   1.384   0.373   2.762
  106        1.005   1.384   0.374   2.763
  107        1.006   1.392   0.377   2.775
  108        1.006   1.388   0.375   2.768
  109        1.011   1.394   0.384   2.789
  110        1.004   1.378   0.379   2.761
  111        1.005   1.387   0.374   2.766
  112        1.004   1.371   0.377   2.753
  113        1.007   1.345   0.367   2.720
  114        1.009   1.400   0.380   2.789
  115        1.004   1.377   0.371   2.753
  116        1.019   1.397   0.389   2.805
  117        1.007   1.401   0.381   2.790
  118        1.005   1.387   0.375   2.767
  119        1.007   1.390   0.375   2.773
  120        1.006   1.387   0.374   2.767
  121        1.006   1.394   0.378   2.777
  122        1.005   1.387   0.375   2.767
  123        1.005   1.388   0.375   2.768
  124        1.006   1.389   0.376   2.770
  125        1.006   1.389   0.376   2.770
  126        1.006   1.392   0.377   2.775
  127        1.006   1.390   0.376   2.772
  128        1.005   1.383   0.374   2.761
  129        1.007   1.392   0.377   2.776
  130        1.004   1.380   0.372   2.756
  131        1.009   1.405   0.384   2.798
  132        1.005   1.381   0.372   2.758
  133        1.006   1.390   0.376   2.771
  134        1.009   1.403   0.382   2.794
  135        1.004   1.380   0.371   2.756
  136        1.006   1.390   0.376   2.772
  137        1.008   1.401   0.380   2.789
  138        1.005   1.385   0.374   2.763
  139        1.005   1.388   0.375   2.768
  140        1.005   1.384   0.373   2.761
  141        1.006   1.388   0.375   2.768
  142        1.005   1.383   0.372   2.760
  143        1.004   1.379   0.371   2.754
  144        1.005   1.387   0.374   2.766
  145        1.006   1.391   0.376   2.772
  146        1.008   1.402   0.381   2.792
  147        1.004   1.383   0.372   2.759
  148        1.005   1.389   0.375   2.770
  149        1.007   1.400   0.380   2.788
  150        1.005   1.386   0.374   2.764
  151        1.239   2.453   0.000   3.693
  152        1.239   2.456   0.000   3.695
  153        1.239   2.450   0.000   3.689
  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   3.688
  157        1.239   2.453   0.000   3.692
  158        1.240   2.445   0.000   3.684
  159        1.240   2.450   0.000   3.689
  160        1.239   2.455   0.000   3.694
  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   2.456   0.000   3.695
  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   2.449   0.000   3.689
  169        1.242   2.441   0.000   3.683
  170        1.246   2.463   0.000   3.709
  171        1.240   2.447   0.000   3.688
  172        1.241   2.441   0.000   3.681
  173        1.255   2.404   0.000   3.659
  174        1.241   2.461   0.000   3.702
  175        1.239   2.453   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   2.453   0.000   3.693
  179        1.239   2.457   0.000   3.696
  180        1.239   2.452   0.000   3.692
  181        1.240   2.449   0.000   3.690
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.691
  184        1.240   2.451   0.000   3.691
  185        1.249   2.428   0.000   3.677
  186        1.241   2.441   0.000   3.682
  187        1.242   2.439   0.000   3.681
  188        1.257   2.406   0.000   3.663
  189        1.242   2.465   0.000   3.706
  190        1.239   2.452   0.000   3.692
  191        1.246   2.437   0.000   3.683
  192        1.240   2.446   0.000   3.686
  193        1.240   2.449   0.000   3.689
  194        1.240   2.451   0.000   3.691
  195        1.239   2.452   0.000   3.691
  196        1.239   2.451   0.000   3.690
  197        1.239   2.452   0.000   3.692
  198        1.239   2.453   0.000   3.692
  199        1.240   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.690
  202        1.240   2.451   0.000   3.691
  203        1.239   2.449   0.000   3.688
  204        1.240   2.449   0.000   3.689
  205        1.239   2.450   0.000   3.689
  206        1.243   2.463   0.000   3.707
  207        1.240   2.442   0.000   3.683
  208        1.239   2.453   0.000   3.692
  209        1.240   2.449   0.000   3.689
  210        1.239   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   2.453   0.000   3.693
  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   2.450   0.000   3.689
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.693
  220        1.239   2.451   0.000   3.691
  221        1.239   2.458   0.000   3.697
  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   2.449   0.000   3.689
  226        1.242   2.448   0.000   3.691
  227        1.240   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.462   0.000   3.704
  230        1.239   2.450   0.000   3.689
  231        1.240   2.447   0.000   3.687
  232        1.241   2.456   0.000   3.696
  233        1.240   2.454   0.000   3.694
  234        1.239   2.454   0.000   3.694
  235        1.239   2.454   0.000   3.694
  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   2.452   0.000   3.691
  241        1.239   2.458   0.000   3.697
  242        1.239   2.449   0.000   3.688
  243        1.239   2.452   0.000   3.692
  244        1.255   2.429   0.000   3.684
  245        1.243   2.444   0.000   3.688
  246        1.240   2.444   0.000   3.684
  247        1.250   2.409   0.000   3.659
  248        1.247   2.448   0.000   3.695
  249        1.240   2.453   0.000   3.693
  250        1.241   2.456   0.000   3.697
  251        1.253   2.398   0.000   3.651
  252        1.239   2.453   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.446   0.000   3.686
  255        1.239   2.449   0.000   3.689
  256        1.242   2.455   0.000   3.697
  257        1.239   2.453   0.000   3.692
  258        1.239   2.452   0.000   3.691
  259        1.248   2.432   0.000   3.680
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.247   2.435   0.000   3.682
  263        1.246   2.447   0.000   3.692
  264        1.239   2.455   0.000   3.694
  265        1.243   2.455   0.000   3.698
  266        1.253   2.401   0.000   3.654
  267        1.239   2.454   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   2.450   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   2.451   0.000   3.691
  274        1.242   2.454   0.000   3.696
  275        1.239   2.453   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   3.693
  279        1.239   2.452   0.000   3.691
  280        1.242   2.454   0.000   3.696
  281        1.240   2.449   0.000   3.689
  282        1.239   2.449   0.000   3.688
  283        1.239   2.458   0.000   3.698
  284        1.240   2.445   0.000   3.685
  285        1.240   2.447   0.000   3.686
  286        1.239   2.456   0.000   3.696
  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   2.454   0.000   3.693
  291        1.239   2.449   0.000   3.689
  292        1.239   2.453   0.000   3.692
  293        1.239   2.452   0.000   3.692
  294        1.239   2.450   0.000   3.689
  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   2.456   0.000   3.695
  299        1.240   2.453   0.000   3.693
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.175 575.562  56.504 969.240



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000   0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000  -0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1372: real time      0.1379
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8055: real time      1.8240
    FORCOR:  cpu time      1.1908: real time      1.1943
    FORHAR:  cpu time      0.0704: real time      0.0706
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.72659061 eV

  energy  without entropy=    -1811.72659060  energy(sigma->0) =    -1811.72659060
 
 d Force = 0.5332104E-03[ 0.251E-04, 0.104E-02]  d Energy = 0.6312079E-03-0.980E-04
 d Force =-0.1342482E+00[-0.135E+00,-0.133E+00]  d Ewald  =-0.1342504E+00 0.219E-05


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


    POTLOK:  cpu time      1.1313: real time      1.1348


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.281609    0.076628
  FORCE total and by dimension    1.327241    0.277974
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0607: real time      0.0667
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135855.09 KBytes
  max/ min on nodes  :       6984.25       4308.03

    ORTHCH:  cpu time      0.7364: real time      0.7408
     LOOP+:  cpu time     25.1199: real time     25.3210


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


    POTLOK:  cpu time      0.1435: real time      0.1447
    SETDIJ:  cpu time      0.9851: real time      0.9878
     EDDAV:  cpu time      6.5827: real time      6.6341
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1397: real time      0.1404
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.8545: real time      7.9104

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.2696101E-01  (-0.2039426E+01)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8344942 magnetization      -0.0000014

  free energy =  -0.181175351915E+04  energy without entropy=  -0.181175351915E+04


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




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


    POTLOK:  cpu time      0.1461: real time      0.1651
    SETDIJ:  cpu time      0.9844: real time      0.9870
    EDDIAG:  cpu time      0.7519: real time      0.7568
  RMM-DIIS:  cpu time      3.4461: real time      3.4709
    ORTHCH:  cpu time      0.1614: real time      0.1624
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1388: real time      0.1394
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6324: real time      5.6853

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2468871E-01  (-0.3232667E-01)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8331709 magnetization      -0.0000097

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0234
  1.0234

  free energy =  -0.181177820786E+04  energy without entropy=  -0.181177820785E+04


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




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


    POTLOK:  cpu time      0.1555: real time      0.1570
    SETDIJ:  cpu time      0.9873: real time      0.9901
    EDDIAG:  cpu time      0.7872: real time      0.7928
  RMM-DIIS:  cpu time      3.6117: real time      3.6381
    ORTHCH:  cpu time      0.1695: real time      0.1706
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1391: real time      0.1397
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8541: real time      5.8921

 eigenvalue-minimisations  :  3548
 total energy-change (2. order) :-0.2153103E-02  (-0.4663833E-02)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8337963 magnetization      -0.0000066

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2334
  1.2334  1.2334

  free energy =  -0.181178036096E+04  energy without entropy=  -0.181178036095E+04


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




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


    POTLOK:  cpu time      0.1448: real time      0.1459
    SETDIJ:  cpu time      0.9850: real time      0.9877
    EDDIAG:  cpu time      0.7554: real time      0.7604
  RMM-DIIS:  cpu time      3.4408: real time      3.4673
    ORTHCH:  cpu time      0.1585: real time      0.1595
       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      5.6276: real time      5.6646

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1125012E-02  (-0.6340439E-03)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8359770 magnetization       0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4442
  2.1385  0.9333  1.2609

  free energy =  -0.181177923595E+04  energy without entropy=  -0.181177923594E+04


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




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


    POTLOK:  cpu time      0.1448: real time      0.1458
    SETDIJ:  cpu time      0.9845: real time      0.9870
    EDDIAG:  cpu time      0.7421: real time      0.7473
  RMM-DIIS:  cpu time      3.4184: real time      3.4489
    ORTHCH:  cpu time      0.1586: real time      0.1596
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1390: real time      0.1397
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5912: real time      5.6320

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) : 0.1749902E-04  (-0.2096419E-03)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8366772 magnetization      -0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4345
  2.2018  1.3297  1.3297  0.8768

  free energy =  -0.181177921845E+04  energy without entropy=  -0.181177921844E+04


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




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


    POTLOK:  cpu time      0.1655: real time      0.1681
    SETDIJ:  cpu time      0.9838: real time      0.9864
    EDDIAG:  cpu time      0.7541: real time      0.7589
  RMM-DIIS:  cpu time      2.5443: real time      2.5682
    ORTHCH:  cpu time      0.1718: real time      0.1728
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6205: real time      4.6553

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.3112179E-04  (-0.4432519E-04)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8366772 magnetization      -0.0000010

  free energy =  -0.181177924958E+04  energy without entropy=  -0.181177924956E+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   1.388   0.375   2.769
    4        1.007   1.400   0.381   2.788
    5        1.007   1.392   0.376   2.774
    6        1.006   1.393   0.377   2.776
    7        1.007   1.393   0.377   2.778
    8        1.006   1.389   0.375   2.770
    9        1.006   1.389   0.375   2.770
   10        1.008   1.402   0.381   2.792
   11        1.004   1.380   0.371   2.755
   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   2.766
   15        1.006   1.389   0.375   2.770
   16        1.012   1.408   0.390   2.809
   17        1.005   1.387   0.375   2.767
   18        1.006   1.392   0.377   2.775
   19        1.042   1.409   0.399   2.850
   20        1.000   1.373   0.377   2.751
   21        1.005   1.381   0.372   2.757
   22        1.017   1.366   0.371   2.754
   23        1.020   1.406   0.385   2.812
   24        1.001   1.364   0.365   2.730
   25        1.011   1.416   0.389   2.816
   26        1.002   1.317   0.351   2.670
   27        1.006   1.391   0.376   2.773
   28        1.009   1.407   0.384   2.801
   29        1.005   1.383   0.373   2.760
   30        1.005   1.387   0.374   2.767
   31        1.013   1.401   0.388   2.801
   32        1.007   1.394   0.378   2.778
   33        1.006   1.393   0.377   2.776
   34        1.037   1.415   0.421   2.873
   35        0.998   1.352   0.364   2.714
   36        1.008   1.398   0.378   2.784
   37        1.033   1.367   0.381   2.782
   38        1.027   1.408   0.385   2.820
   39        1.002   1.370   0.368   2.739
   40        1.012   1.412   0.386   2.811
   41        1.010   1.378   0.370   2.758
   42        1.006   1.393   0.377   2.776
   43        1.011   1.409   0.384   2.804
   44        1.007   1.393   0.377   2.777
   45        1.005   1.385   0.373   2.764
   46        1.005   1.386   0.374   2.765
   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        1.006   1.390   0.376   2.771
   51        1.006   1.387   0.374   2.767
   52        1.010   1.404   0.390   2.803
   53        1.008   1.400   0.381   2.789
   54        1.008   1.400   0.380   2.788
   55        1.008   1.394   0.380   2.781
   56        1.001   1.319   0.352   2.672
   57        1.006   1.390   0.375   2.771
   58        1.005   1.387   0.374   2.766
   59        1.006   1.388   0.375   2.769
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.374   2.766
   62        1.005   1.388   0.374   2.768
   63        1.005   1.387   0.374   2.766
   64        1.011   1.410   0.384   2.805
   65        1.006   1.392   0.377   2.775
   66        1.005   1.385   0.373   2.763
   67        1.007   1.392   0.377   2.775
   68        1.006   1.392   0.377   2.775
   69        1.005   1.383   0.373   2.761
   70        1.010   1.409   0.383   2.802
   71        1.005   1.385   0.373   2.763
   72        1.006   1.388   0.375   2.769
   73        1.007   1.399   0.380   2.786
   74        1.004   1.378   0.370   2.752
   75        1.006   1.389   0.375   2.769
   76        1.004   1.381   0.372   2.757
   77        1.006   1.393   0.378   2.776
   78        1.006   1.389   0.375   2.771
   79        1.007   1.397   0.380   2.783
   80        1.007   1.409   0.387   2.803
   81        1.004   1.381   0.371   2.756
   82        1.006   1.386   0.375   2.767
   83        1.000   1.352   0.360   2.712
   84        1.008   1.399   0.379   2.787
   85        1.006   1.390   0.376   2.772
   86        1.008   1.403   0.382   2.793
   87        1.004   1.377   0.370   2.750
   88        1.006   1.390   0.375   2.771
   89        1.006   1.394   0.378   2.777
   90        1.006   1.391   0.376   2.773
   91        1.006   1.393   0.377   2.776
   92        1.008   1.401   0.381   2.790
   93        1.006   1.390   0.376   2.772
   94        1.013   1.407   0.391   2.810
   95        1.011   1.404   0.392   2.807
   96        1.004   1.376   0.370   2.749
   97        1.000   1.313   0.351   2.664
   98        1.001   1.267   0.389   2.658
   99        1.003   1.379   0.373   2.756
  100        1.006   1.389   0.376   2.771
  101        1.017   1.394   0.382   2.792
  102        1.006   1.396   0.379   2.782
  103        1.006   1.390   0.376   2.771
  104        1.010   1.408   0.385   2.803
  105        1.005   1.383   0.373   2.761
  106        1.005   1.384   0.373   2.761
  107        1.006   1.391   0.377   2.774
  108        1.005   1.387   0.374   2.767
  109        1.011   1.392   0.383   2.786
  110        1.005   1.383   0.381   2.769
  111        1.005   1.385   0.373   2.763
  112        1.005   1.376   0.379   2.759
  113        1.007   1.346   0.367   2.719
  114        1.008   1.398   0.379   2.784
  115        1.004   1.380   0.373   2.757
  116        1.019   1.394   0.387   2.800
  117        1.007   1.402   0.382   2.791
  118        1.006   1.391   0.376   2.773
  119        1.007   1.393   0.377   2.777
  120        1.006   1.387   0.374   2.768
  121        1.005   1.386   0.374   2.765
  122        1.006   1.391   0.377   2.774
  123        1.006   1.389   0.375   2.769
  124        1.005   1.385   0.374   2.764
  125        1.006   1.391   0.376   2.773
  126        1.006   1.391   0.376   2.772
  127        1.006   1.390   0.376   2.771
  128        1.004   1.378   0.372   2.754
  129        1.007   1.393   0.377   2.776
  130        1.005   1.385   0.374   2.764
  131        1.008   1.400   0.381   2.788
  132        1.004   1.379   0.371   2.755
  133        1.006   1.390   0.376   2.772
  134        1.008   1.403   0.382   2.793
  135        1.004   1.379   0.371   2.754
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.793
  138        1.005   1.384   0.373   2.762
  139        1.005   1.387   0.374   2.766
  140        1.005   1.387   0.375   2.767
  141        1.006   1.390   0.375   2.771
  142        1.005   1.383   0.372   2.760
  143        1.004   1.379   0.371   2.754
  144        1.005   1.387   0.374   2.767
  145        1.006   1.390   0.376   2.771
  146        1.008   1.402   0.381   2.791
  147        1.005   1.384   0.373   2.761
  148        1.005   1.389   0.375   2.770
  149        1.007   1.397   0.379   2.783
  150        1.005   1.388   0.374   2.767
  151        1.239   2.454   0.000   3.693
  152        1.239   2.456   0.000   3.695
  153        1.239   2.449   0.000   3.689
  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   2.446   0.000   3.686
  159        1.240   2.450   0.000   3.690
  160        1.239   2.453   0.000   3.692
  161        1.239   2.455   0.000   3.695
  162        1.239   2.451   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   2.452   0.000   3.691
  166        1.240   2.453   0.000   3.693
  167        1.239   2.456   0.000   3.695
  168        1.240   2.449   0.000   3.689
  169        1.242   2.441   0.000   3.683
  170        1.246   2.458   0.000   3.704
  171        1.240   2.447   0.000   3.687
  172        1.241   2.441   0.000   3.682
  173        1.255   2.406   0.000   3.660
  174        1.241   2.462   0.000   3.703
  175        1.240   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.441   0.000   3.681
  178        1.239   2.453   0.000   3.693
  179        1.239   2.458   0.000   3.697
  180        1.239   2.452   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.450   0.000   3.690
  184        1.240   2.451   0.000   3.690
  185        1.248   2.428   0.000   3.676
  186        1.241   2.440   0.000   3.681
  187        1.242   2.439   0.000   3.681
  188        1.257   2.407   0.000   3.664
  189        1.242   2.467   0.000   3.708
  190        1.239   2.453   0.000   3.693
  191        1.246   2.437   0.000   3.683
  192        1.240   2.447   0.000   3.687
  193        1.240   2.451   0.000   3.691
  194        1.240   2.453   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.451   0.000   3.690
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.691
  199        1.240   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.690
  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   3.691
  205        1.239   2.450   0.000   3.690
  206        1.243   2.461   0.000   3.705
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.692
  209        1.240   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   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   2.451   0.000   3.690
  217        1.240   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.689
  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   2.453   0.000   3.692
  224        1.239   2.457   0.000   3.697
  225        1.239   2.451   0.000   3.690
  226        1.242   2.449   0.000   3.691
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.461   0.000   3.703
  230        1.239   2.449   0.000   3.689
  231        1.240   2.447   0.000   3.687
  232        1.241   2.454   0.000   3.695
  233        1.240   2.454   0.000   3.694
  234        1.239   2.454   0.000   3.693
  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   2.453   0.000   3.693
  239        1.239   2.450   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.458   0.000   3.697
  242        1.239   2.448   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.256   2.426   0.000   3.682
  245        1.243   2.444   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.250   2.408   0.000   3.659
  248        1.247   2.448   0.000   3.695
  249        1.240   2.453   0.000   3.692
  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   2.460   0.000   3.699
  254        1.240   2.445   0.000   3.686
  255        1.239   2.449   0.000   3.689
  256        1.242   2.453   0.000   3.695
  257        1.239   2.452   0.000   3.691
  258        1.239   2.453   0.000   3.692
  259        1.247   2.432   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.452   0.000   3.691
  262        1.249   2.432   0.000   3.681
  263        1.245   2.449   0.000   3.695
  264        1.239   2.455   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.253   2.401   0.000   3.654
  267        1.239   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   2.450   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.453   0.000   3.695
  275        1.239   2.452   0.000   3.692
  276        1.239   2.450   0.000   3.690
  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   3.691
  280        1.242   2.453   0.000   3.695
  281        1.240   2.448   0.000   3.689
  282        1.239   2.450   0.000   3.689
  283        1.239   2.456   0.000   3.696
  284        1.240   2.443   0.000   3.683
  285        1.240   2.448   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   2.451   0.000   3.691
  289        1.239   2.456   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   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   2.450   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   2.454   0.000   3.694
  299        1.240   2.452   0.000   3.692
  300        1.239   2.452   0.000   3.692
--------------------------------------------------
tot        337.176 575.559  56.501 969.236



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000  -0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000  -0.000   0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1381: real time      0.1387
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8769: real time      1.8868
    FORCOR:  cpu time      1.1964: real time      1.1996
    FORHAR:  cpu time      0.0706: real time      0.0708
    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  =     -1811.77924958 eV

  energy  without entropy=    -1811.77924956  energy(sigma->0) =    -1811.77924957
 
 d Force = 0.5195830E-01[ 0.106E-01, 0.933E-01]  d Energy = 0.5265897E-01-0.701E-03
 d Force =-0.1306475E+00[-0.248E+00,-0.138E-01]  d Ewald  =-0.1306622E+00 0.147E-04


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


    POTLOK:  cpu time      1.1433: real time      1.1525


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.275514    0.057686
  FORCE total and by dimension    0.999147    0.204607
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.052659  1 .order   -0.051958   -0.093321   -0.010596
  (g-gl).g = 0.838E-01      g.g   = 0.850E-01  gl.gl    = 0.156E+00
 g(Force)  = 0.850E-01   g(Stress)= 0.000E+00 ortho     = 0.292E-03
 gamma     =   0.53816
 trial     =   1.09609
 opt step  =   1.23649  (harmonic =   1.23649) maximal distance =0.02328518
 next E    = -1811.779228   (d E  =  -0.05264)


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


    WAVPRE:  cpu time      0.0609: real time      0.0668
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135848.30 KBytes
  max/ min on nodes  :       6983.57       4308.95

    ORTHCH:  cpu time      0.7219: real time      0.7259
     LOOP+:  cpu time     40.4894: real time     40.7877


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


    POTLOK:  cpu time      0.1446: real time      0.1457
    SETDIJ:  cpu time      0.9843: real time      0.9869
     EDDAV:  cpu time      7.0337: real time      7.0799
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1389: real time      0.1396
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.3053: real time      8.3558

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.3153014E-03  (-0.3349670E-01)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8360217 magnetization      -0.0000013

  free energy =  -0.181177953375E+04  energy without entropy=  -0.181177953374E+04


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




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


    POTLOK:  cpu time      0.1472: real time      0.1481
    SETDIJ:  cpu time      0.9879: real time      0.9904
    EDDIAG:  cpu time      0.7703: real time      0.7750
  RMM-DIIS:  cpu time      3.4397: real time      3.4642
    ORTHCH:  cpu time      0.1594: real time      0.1603
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1389: real time      0.1395
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6468: real time      5.6809

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4348546E-03  (-0.5476948E-03)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8361562 magnetization      -0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0138
  1.0138

  free energy =  -0.181177996861E+04  energy without entropy=  -0.181177996860E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1454
    SETDIJ:  cpu time      0.9868: real time      0.9894
    EDDIAG:  cpu time      0.7522: real time      0.7571
  RMM-DIIS:  cpu time      2.8106: real time      2.8314
    ORTHCH:  cpu time      0.1590: real time      0.1631
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.8542: real time      4.8876

 eigenvalue-minimisations  :  2657
 total energy-change (2. order) :-0.4661784E-04  (-0.8164384E-04)
 number of electron    1199.9999916 magnetization      -0.0000000
 augmentation part      -31.8361562 magnetization      -0.0000015

  free energy =  -0.181178001523E+04  energy without entropy=  -0.181178001521E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.376   2.775
    2        1.004   1.380   0.371   2.756
    3        1.006   1.388   0.375   2.769
    4        1.007   1.400   0.381   2.789
    5        1.006   1.391   0.376   2.773
    6        1.006   1.393   0.377   2.777
    7        1.007   1.394   0.378   2.778
    8        1.006   1.389   0.375   2.769
    9        1.006   1.390   0.376   2.771
   10        1.008   1.403   0.382   2.794
   11        1.004   1.380   0.371   2.755
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.790
   14        1.005   1.387   0.374   2.766
   15        1.006   1.389   0.375   2.770
   16        1.012   1.408   0.390   2.809
   17        1.005   1.387   0.375   2.767
   18        1.006   1.392   0.377   2.775
   19        1.042   1.409   0.399   2.851
   20        1.000   1.375   0.378   2.752
   21        1.005   1.381   0.372   2.757
   22        1.017   1.365   0.371   2.753
   23        1.020   1.407   0.386   2.813
   24        1.001   1.364   0.365   2.730
   25        1.011   1.415   0.389   2.816
   26        1.002   1.317   0.351   2.670
   27        1.006   1.391   0.376   2.773
   28        1.009   1.407   0.384   2.801
   29        1.005   1.382   0.372   2.759
   30        1.005   1.387   0.374   2.767
   31        1.013   1.401   0.388   2.802
   32        1.007   1.394   0.378   2.778
   33        1.007   1.393   0.377   2.777
   34        1.037   1.415   0.421   2.872
   35        0.998   1.352   0.364   2.714
   36        1.008   1.398   0.378   2.784
   37        1.034   1.366   0.381   2.781
   38        1.027   1.409   0.386   2.822
   39        1.002   1.369   0.367   2.739
   40        1.012   1.411   0.386   2.809
   41        1.010   1.379   0.370   2.759
   42        1.006   1.393   0.377   2.776
   43        1.011   1.409   0.384   2.804
   44        1.007   1.393   0.377   2.777
   45        1.005   1.385   0.373   2.764
   46        1.005   1.386   0.374   2.765
   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        1.006   1.390   0.376   2.772
   51        1.006   1.387   0.374   2.767
   52        1.010   1.404   0.390   2.804
   53        1.008   1.401   0.381   2.789
   54        1.008   1.401   0.380   2.788
   55        1.008   1.393   0.379   2.780
   56        1.001   1.318   0.352   2.672
   57        1.006   1.389   0.375   2.771
   58        1.005   1.387   0.374   2.766
   59        1.006   1.389   0.375   2.769
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.374   2.766
   62        1.005   1.387   0.374   2.767
   63        1.005   1.387   0.374   2.766
   64        1.011   1.410   0.384   2.805
   65        1.006   1.392   0.377   2.775
   66        1.005   1.385   0.373   2.764
   67        1.007   1.391   0.377   2.775
   68        1.006   1.392   0.377   2.775
   69        1.005   1.383   0.372   2.760
   70        1.010   1.408   0.383   2.802
   71        1.005   1.385   0.373   2.764
   72        1.006   1.389   0.375   2.769
   73        1.007   1.399   0.380   2.786
   74        1.004   1.379   0.371   2.753
   75        1.006   1.389   0.375   2.770
   76        1.004   1.381   0.372   2.757
   77        1.006   1.392   0.377   2.776
   78        1.006   1.390   0.375   2.771
   79        1.007   1.396   0.380   2.783
   80        1.007   1.410   0.387   2.804
   81        1.004   1.380   0.371   2.756
   82        1.006   1.386   0.375   2.767
   83        1.000   1.351   0.360   2.711
   84        1.008   1.399   0.379   2.787
   85        1.006   1.390   0.376   2.771
   86        1.008   1.403   0.382   2.793
   87        1.004   1.377   0.370   2.750
   88        1.006   1.389   0.375   2.770
   89        1.006   1.394   0.378   2.777
   90        1.006   1.391   0.376   2.773
   91        1.006   1.393   0.377   2.776
   92        1.008   1.400   0.381   2.789
   93        1.006   1.390   0.376   2.772
   94        1.013   1.407   0.391   2.810
   95        1.011   1.404   0.392   2.808
   96        1.003   1.375   0.369   2.748
   97        1.000   1.313   0.351   2.664
   98        1.001   1.267   0.389   2.657
   99        1.003   1.379   0.373   2.756
  100        1.006   1.388   0.376   2.771
  101        1.017   1.394   0.382   2.792
  102        1.006   1.396   0.379   2.781
  103        1.006   1.390   0.375   2.771
  104        1.010   1.408   0.384   2.802
  105        1.005   1.383   0.373   2.761
  106        1.005   1.383   0.373   2.761
  107        1.006   1.391   0.377   2.774
  108        1.005   1.387   0.374   2.767
  109        1.011   1.392   0.383   2.785
  110        1.005   1.383   0.382   2.770
  111        1.005   1.384   0.373   2.762
  112        1.005   1.376   0.379   2.760
  113        1.006   1.346   0.367   2.719
  114        1.008   1.397   0.379   2.784
  115        1.004   1.380   0.373   2.758
  116        1.019   1.393   0.386   2.799
  117        1.007   1.402   0.382   2.791
  118        1.006   1.391   0.377   2.774
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.374   2.768
  121        1.005   1.385   0.373   2.763
  122        1.006   1.392   0.377   2.774
  123        1.006   1.389   0.375   2.769
  124        1.005   1.385   0.374   2.763
  125        1.006   1.391   0.377   2.773
  126        1.006   1.391   0.376   2.772
  127        1.006   1.390   0.376   2.771
  128        1.004   1.378   0.372   2.753
  129        1.007   1.393   0.377   2.776
  130        1.005   1.386   0.374   2.765
  131        1.008   1.399   0.381   2.787
  132        1.004   1.379   0.371   2.754
  133        1.006   1.390   0.376   2.772
  134        1.008   1.403   0.382   2.793
  135        1.004   1.379   0.371   2.754
  136        1.005   1.388   0.375   2.767
  137        1.008   1.404   0.381   2.793
  138        1.005   1.384   0.373   2.762
  139        1.005   1.387   0.374   2.766
  140        1.005   1.387   0.375   2.768
  141        1.006   1.390   0.376   2.771
  142        1.005   1.383   0.372   2.760
  143        1.004   1.379   0.371   2.754
  144        1.005   1.387   0.374   2.767
  145        1.006   1.390   0.376   2.771
  146        1.008   1.402   0.381   2.791
  147        1.005   1.384   0.373   2.761
  148        1.005   1.390   0.376   2.771
  149        1.007   1.397   0.379   2.783
  150        1.005   1.388   0.374   2.768
  151        1.239   2.454   0.000   3.693
  152        1.239   2.456   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.454   0.000   3.694
  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   2.446   0.000   3.686
  159        1.240   2.450   0.000   3.690
  160        1.239   2.452   0.000   3.692
  161        1.239   2.455   0.000   3.695
  162        1.239   2.451   0.000   3.691
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.691
  166        1.240   2.453   0.000   3.693
  167        1.239   2.456   0.000   3.695
  168        1.240   2.449   0.000   3.689
  169        1.242   2.441   0.000   3.683
  170        1.246   2.457   0.000   3.704
  171        1.240   2.447   0.000   3.687
  172        1.241   2.441   0.000   3.682
  173        1.255   2.406   0.000   3.661
  174        1.241   2.462   0.000   3.703
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.702
  177        1.241   2.441   0.000   3.681
  178        1.239   2.453   0.000   3.693
  179        1.239   2.458   0.000   3.697
  180        1.239   2.452   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.450   0.000   3.690
  184        1.240   2.451   0.000   3.690
  185        1.248   2.428   0.000   3.676
  186        1.241   2.440   0.000   3.681
  187        1.242   2.440   0.000   3.682
  188        1.257   2.407   0.000   3.664
  189        1.242   2.467   0.000   3.708
  190        1.239   2.454   0.000   3.693
  191        1.246   2.437   0.000   3.683
  192        1.240   2.447   0.000   3.687
  193        1.240   2.452   0.000   3.691
  194        1.240   2.453   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.451   0.000   3.690
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.691
  199        1.240   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.690
  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        1.239   2.450   0.000   3.690
  206        1.243   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   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.452   0.000   3.691
  214        1.240   2.449   0.000   3.688
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.690
  217        1.240   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.689
  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   3.691
  223        1.239   2.453   0.000   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.451   0.000   3.690
  226        1.242   2.449   0.000   3.691
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.461   0.000   3.703
  230        1.239   2.449   0.000   3.689
  231        1.240   2.447   0.000   3.687
  232        1.241   2.454   0.000   3.695
  233        1.240   2.454   0.000   3.694
  234        1.239   2.454   0.000   3.693
  235        1.239   2.457   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   2.454   0.000   3.693
  239        1.239   2.450   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.458   0.000   3.697
  242        1.239   2.448   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.256   2.426   0.000   3.682
  245        1.243   2.444   0.000   3.687
  246        1.240   2.446   0.000   3.685
  247        1.250   2.408   0.000   3.659
  248        1.247   2.448   0.000   3.695
  249        1.240   2.453   0.000   3.692
  250        1.241   2.458   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   2.460   0.000   3.699
  254        1.240   2.445   0.000   3.685
  255        1.239   2.450   0.000   3.689
  256        1.243   2.453   0.000   3.695
  257        1.239   2.452   0.000   3.691
  258        1.239   2.453   0.000   3.692
  259        1.247   2.432   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.452   0.000   3.691
  262        1.249   2.432   0.000   3.681
  263        1.245   2.450   0.000   3.695
  264        1.239   2.455   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.253   2.401   0.000   3.654
  267        1.239   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   2.450   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.453   0.000   3.695
  275        1.239   2.452   0.000   3.692
  276        1.239   2.450   0.000   3.689
  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   3.691
  280        1.242   2.453   0.000   3.695
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.456   0.000   3.696
  284        1.240   2.443   0.000   3.683
  285        1.240   2.448   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   2.452   0.000   3.691
  289        1.239   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   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   2.450   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   2.454   0.000   3.694
  299        1.239   2.452   0.000   3.692
  300        1.239   2.452   0.000   3.692
--------------------------------------------------
tot        337.176 575.558  56.501 969.236



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3        0.000   0.000   0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1355: real time      0.1360
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8194: real time      1.8304
    FORCOR:  cpu time      1.1893: real time      1.1927
    FORHAR:  cpu time      0.0702: 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  =     -1811.78001523 eV

  energy  without entropy=    -1811.78001521  energy(sigma->0) =    -1811.78001522
 
 d Force = 0.6550720E-03[-0.471E-04, 0.136E-02]  d Energy = 0.7656521E-03-0.111E-03
 d Force =-0.3362348E-01[-0.355E-01,-0.317E-01]  d Ewald  =-0.3362527E-01 0.179E-05


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


    POTLOK:  cpu time      1.1351: real time      1.1402


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.339640    0.064076
  FORCE total and by dimension    1.109825    0.266633
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0620: real time      0.0862
    FEWALD:  cpu time      0.0127: real time      0.0128

 real space projection operators:
  total allocation   :     135853.21 KBytes
  max/ min on nodes  :       6982.92       4308.47

    ORTHCH:  cpu time      0.7460: real time      0.7507
     LOOP+:  cpu time     24.0691: real time     24.2458


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


    POTLOK:  cpu time      0.1427: real time      0.1438
    SETDIJ:  cpu time      0.9861: real time      0.9890
     EDDAV:  cpu time      5.9804: real time      6.0233
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1381: real time      0.1387
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.2507: real time      7.2983

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1042538E-01  (-0.1865978E+01)
 number of electron    1199.9999918 magnetization       0.0000000
 augmentation part      -31.8339445 magnetization       0.0000233

  free energy =  -0.181179039399E+04  energy without entropy=  -0.181179039398E+04


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




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


    POTLOK:  cpu time      0.1471: real time      0.1714
    SETDIJ:  cpu time      0.9861: real time      0.9889
    EDDIAG:  cpu time      0.7559: real time      0.7611
  RMM-DIIS:  cpu time      3.4706: real time      3.4949
    ORTHCH:  cpu time      0.1627: real time      0.1636
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1388: real time      0.1395
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6652: real time      5.7233

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2254874E-01  (-0.2913787E-01)
 number of electron    1199.9999918 magnetization      -0.0000000
 augmentation part      -31.8325894 magnetization       0.0000148

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0257
  1.0257

  free energy =  -0.181181294273E+04  energy without entropy=  -0.181181294273E+04


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




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


    POTLOK:  cpu time      0.1677: real time      0.1695
    SETDIJ:  cpu time      1.3810: real time      1.3847
    EDDIAG:  cpu time      0.7814: real time      0.7865
  RMM-DIIS:  cpu time      3.6087: real time      3.6348
    ORTHCH:  cpu time      0.1596: real time      0.1605
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1389: real time      0.1395
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.2414: real time      6.2796

 eigenvalue-minimisations  :  3519
 total energy-change (2. order) :-0.2025720E-02  (-0.4185184E-02)
 number of electron    1199.9999918 magnetization      -0.0000000
 augmentation part      -31.8328220 magnetization      -0.0000022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2354
  1.2354  1.2354

  free energy =  -0.181181496845E+04  energy without entropy=  -0.181181496845E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1453
    SETDIJ:  cpu time      0.9900: real time      0.9925
    EDDIAG:  cpu time      0.7462: real time      0.7512
  RMM-DIIS:  cpu time      3.4318: real time      3.4565
    ORTHCH:  cpu time      0.1600: real time      0.1609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1392: real time      0.1398
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6151: real time      5.6498

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.9791334E-03  (-0.5803670E-03)
 number of electron    1199.9999918 magnetization      -0.0000000
 augmentation part      -31.8341659 magnetization      -0.0000073

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4557
  2.1796  0.9250  1.2624

  free energy =  -0.181181398932E+04  energy without entropy=  -0.181181398932E+04


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




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


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      0.9887: real time      0.9911
    EDDIAG:  cpu time      0.7393: real time      0.7447
  RMM-DIIS:  cpu time      3.4119: real time      3.4368
    ORTHCH:  cpu time      0.1584: real time      0.1594
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.4439: real time      5.4786

 eigenvalue-minimisations  :  3329
 total energy-change (2. order) : 0.1588160E-04  (-0.1965918E-03)
 number of electron    1199.9999918 magnetization      -0.0000000
 augmentation part      -31.8341659 magnetization      -0.0000073

  free energy =  -0.181181397344E+04  energy without entropy=  -0.181181397343E+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   1.378   0.370   2.752
    3        1.006   1.390   0.376   2.771
    4        1.007   1.400   0.381   2.789
    5        1.006   1.390   0.375   2.771
    6        1.007   1.394   0.378   2.779
    7        1.008   1.399   0.380   2.787
    8        1.006   1.392   0.376   2.775
    9        1.006   1.392   0.376   2.774
   10        1.009   1.406   0.383   2.798
   11        1.004   1.381   0.371   2.756
   12        1.005   1.385   0.373   2.763
   13        1.010   1.403   0.381   2.794
   14        1.005   1.387   0.375   2.767
   15        1.005   1.387   0.374   2.766
   16        1.013   1.410   0.391   2.814
   17        1.005   1.384   0.373   2.762
   18        1.007   1.395   0.378   2.780
   19        1.040   1.401   0.395   2.837
   20        1.000   1.376   0.378   2.754
   21        1.005   1.380   0.372   2.756
   22        1.017   1.364   0.371   2.752
   23        1.021   1.413   0.389   2.823
   24        1.002   1.366   0.366   2.734
   25        1.011   1.411   0.387   2.809
   26        1.002   1.317   0.351   2.670
   27        1.006   1.391   0.376   2.774
   28        1.009   1.407   0.384   2.800
   29        1.004   1.375   0.369   2.748
   30        1.005   1.388   0.375   2.768
   31        1.013   1.401   0.388   2.802
   32        1.006   1.393   0.377   2.776
   33        1.007   1.394   0.378   2.779
   34        1.039   1.420   0.423   2.881
   35        0.998   1.355   0.366   2.719
   36        1.008   1.399   0.379   2.786
   37        1.034   1.363   0.380   2.778
   38        1.027   1.416   0.389   2.832
   39        1.002   1.369   0.367   2.738
   40        1.012   1.411   0.386   2.808
   41        1.010   1.382   0.371   2.763
   42        1.007   1.394   0.378   2.779
   43        1.011   1.412   0.385   2.809
   44        1.006   1.392   0.377   2.776
   45        1.005   1.388   0.374   2.767
   46        1.005   1.385   0.374   2.764
   47        1.005   1.386   0.374   2.764
   48        1.005   1.385   0.373   2.763
   49        1.013   1.400   0.387   2.800
   50        1.006   1.393   0.377   2.776
   51        1.006   1.389   0.375   2.770
   52        1.010   1.403   0.389   2.803
   53        1.007   1.400   0.380   2.788
   54        1.007   1.397   0.379   2.783
   55        1.007   1.392   0.379   2.778
   56        1.001   1.315   0.350   2.667
   57        1.006   1.390   0.375   2.772
   58        1.006   1.393   0.377   2.776
   59        1.006   1.389   0.375   2.770
   60        1.006   1.388   0.375   2.769
   61        1.006   1.390   0.376   2.771
   62        1.005   1.388   0.375   2.768
   63        1.005   1.385   0.373   2.764
   64        1.011   1.408   0.383   2.802
   65        1.005   1.389   0.376   2.770
   66        1.005   1.388   0.375   2.768
   67        1.007   1.395   0.378   2.781
   68        1.006   1.393   0.377   2.777
   69        1.005   1.384   0.373   2.761
   70        1.010   1.406   0.382   2.798
   71        1.005   1.385   0.373   2.763
   72        1.006   1.390   0.375   2.771
   73        1.007   1.398   0.379   2.784
   74        1.004   1.381   0.372   2.757
   75        1.006   1.389   0.375   2.770
   76        1.004   1.379   0.371   2.753
   77        1.005   1.388   0.376   2.769
   78        1.006   1.392   0.376   2.774
   79        1.007   1.397   0.380   2.783
   80        1.006   1.404   0.384   2.795
   81        1.005   1.381   0.372   2.758
   82        1.005   1.385   0.375   2.765
   83        0.999   1.350   0.359   2.709
   84        1.008   1.400   0.380   2.788
   85        1.006   1.390   0.376   2.772
   86        1.008   1.399   0.381   2.787
   87        1.004   1.378   0.370   2.752
   88        1.005   1.386   0.373   2.764
   89        1.006   1.395   0.378   2.779
   90        1.006   1.390   0.376   2.771
   91        1.006   1.395   0.378   2.779
   92        1.008   1.401   0.381   2.791
   93        1.006   1.390   0.376   2.771
   94        1.013   1.409   0.392   2.814
   95        1.011   1.401   0.391   2.803
   96        1.003   1.374   0.368   2.745
   97        1.000   1.314   0.351   2.666
   98        1.000   1.266   0.389   2.656
   99        1.003   1.379   0.373   2.755
  100        1.006   1.387   0.376   2.769
  101        1.018   1.399   0.385   2.802
  102        1.006   1.395   0.378   2.780
  103        1.007   1.394   0.378   2.779
  104        1.009   1.403   0.382   2.794
  105        1.005   1.381   0.371   2.757
  106        1.004   1.382   0.372   2.758
  107        1.006   1.390   0.376   2.772
  108        1.006   1.389   0.375   2.769
  109        1.011   1.392   0.384   2.786
  110        1.005   1.383   0.382   2.770
  111        1.005   1.383   0.373   2.760
  112        1.005   1.378   0.380   2.762
  113        1.007   1.354   0.370   2.731
  114        1.008   1.397   0.379   2.783
  115        1.005   1.383   0.374   2.761
  116        1.018   1.388   0.383   2.789
  117        1.007   1.401   0.381   2.790
  118        1.006   1.394   0.378   2.779
  119        1.008   1.396   0.378   2.781
  120        1.006   1.387   0.374   2.767
  121        1.004   1.381   0.372   2.757
  122        1.006   1.391   0.376   2.773
  123        1.005   1.386   0.374   2.765
  124        1.004   1.379   0.371   2.755
  125        1.005   1.389   0.376   2.770
  126        1.005   1.386   0.374   2.765
  127        1.005   1.387   0.374   2.766
  128        1.004   1.376   0.371   2.750
  129        1.007   1.393   0.377   2.776
  130        1.005   1.388   0.375   2.769
  131        1.008   1.399   0.381   2.787
  132        1.004   1.380   0.371   2.755
  133        1.006   1.393   0.377   2.776
  134        1.008   1.403   0.382   2.794
  135        1.004   1.380   0.371   2.755
  136        1.005   1.387   0.374   2.766
  137        1.008   1.404   0.381   2.793
  138        1.005   1.386   0.374   2.764
  139        1.005   1.387   0.374   2.767
  140        1.005   1.386   0.374   2.766
  141        1.006   1.389   0.375   2.770
  142        1.005   1.387   0.374   2.766
  143        1.005   1.382   0.372   2.758
  144        1.006   1.389   0.375   2.770
  145        1.005   1.387   0.374   2.767
  146        1.007   1.399   0.379   2.786
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.006   1.396   0.379   2.781
  150        1.006   1.392   0.377   2.775
  151        1.239   2.453   0.000   3.693
  152        1.239   2.456   0.000   3.695
  153        1.239   2.449   0.000   3.688
  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   3.688
  157        1.239   2.453   0.000   3.693
  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   2.456   0.000   3.695
  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   2.452   0.000   3.691
  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   2.441   0.000   3.683
  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   3.683
  173        1.255   2.403   0.000   3.658
  174        1.241   2.464   0.000   3.705
  175        1.240   2.452   0.000   3.692
  176        1.243   2.462   0.000   3.705
  177        1.241   2.441   0.000   3.681
  178        1.239   2.453   0.000   3.692
  179        1.239   2.458   0.000   3.697
  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        1.239   2.453   0.000   3.692
  185        1.247   2.432   0.000   3.679
  186        1.241   2.440   0.000   3.680
  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   3.708
  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   3.688
  193        1.239   2.452   0.000   3.692
  194        1.240   2.453   0.000   3.693
  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   2.449   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.450   0.000   3.690
  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   3.693
  205        1.239   2.450   0.000   3.690
  206        1.243   2.458   0.000   3.702
  207        1.240   2.442   0.000   3.682
  208        1.239   2.451   0.000   3.690
  209        1.240   2.451   0.000   3.691
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.691
  213        1.239   2.451   0.000   3.690
  214        1.239   2.449   0.000   3.689
  215        1.239   2.454   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   3.688
  219        1.239   2.452   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   2.450   0.000   3.690
  223        1.239   2.453   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   2.448   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.463   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   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.454   0.000   3.694
  235        1.239   2.458   0.000   3.697
  236        1.240   2.447   0.000   3.687
  237        1.239   2.448   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   2.452   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        1.257   2.422   0.000   3.680
  245        1.243   2.445   0.000   3.688
  246        1.240   2.446   0.000   3.685
  247        1.250   2.409   0.000   3.660
  248        1.247   2.450   0.000   3.697
  249        1.240   2.453   0.000   3.692
  250        1.241   2.457   0.000   3.698
  251        1.253   2.402   0.000   3.655
  252        1.239   2.451   0.000   3.690
  253        1.239   2.460   0.000   3.699
  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   2.452   0.000   3.691
  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        1.250   2.430   0.000   3.680
  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        1.253   2.402   0.000   3.655
  267        1.239   2.451   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   2.451   0.000   3.690
  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   3.693
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.691
  278        1.239   2.453   0.000   3.692
  279        1.239   2.452   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   2.450   0.000   3.689
  283        1.239   2.455   0.000   3.695
  284        1.240   2.443   0.000   3.683
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.696
  287        1.239   2.449   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.696
  290        1.239   2.452   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   3.693
  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   2.451   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   2.452   0.000   3.691
--------------------------------------------------
tot        337.177 575.576  56.508 969.261



 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      0.1349: real time      0.1355
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8682: real time      1.8786
    FORCOR:  cpu time      1.1983: real time      1.2015
    FORHAR:  cpu time      0.0712: real time      0.0714
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.81397344 eV

  energy  without entropy=    -1811.81397343  energy(sigma->0) =    -1811.81397344
 
 d Force = 0.3322679E-01[-0.794E-04, 0.665E-01]  d Energy = 0.3395821E-01-0.731E-03
 d Force =-0.3802798E+00[-0.474E+00,-0.287E+00]  d Ewald  =-0.3802754E+00-0.441E-05


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


    POTLOK:  cpu time      1.1322: real time      1.1364


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.192645    0.050160
  FORCE total and by dimension    0.868794    0.177687
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.033958  1 .order   -0.033227   -0.066533    0.000079
  (g-gl).g = 0.600E-01      g.g   = 0.594E-01  gl.gl    = 0.850E-01
 g(Force)  = 0.594E-01   g(Stress)= 0.000E+00 ortho     =-0.335E-03
 gamma     =   0.70583
 trial     =   1.12417
 opt step  =   1.12283  (harmonic =   1.12283) maximal distance =0.01526907
 next E    = -1811.813242   (d E  =  -0.03323)


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


    WAVPRE:  cpu time      0.0607: real time      0.0662
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135853.66 KBytes
  max/ min on nodes  :       6982.92       4308.47

    ORTHCH:  cpu time      0.7240: real time      0.7286
     LOOP+:  cpu time     35.5190: real time     35.7821


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


    POTLOK:  cpu time      0.1442: real time      0.1453
    SETDIJ:  cpu time      0.9914: real time      0.9940
     EDDAV:  cpu time      5.8005: real time      5.8453
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1394: real time      0.1400
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.0794: real time      7.1286

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.1864672E-04  (-0.4823982E-04)
 number of electron    1199.9999918 magnetization      -0.0000000
 augmentation part      -31.8341057 magnetization      -0.0000025

  free energy =  -0.181181400797E+04  energy without entropy=  -0.181181400796E+04


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




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


    POTLOK:  cpu time      0.1472: real time      0.1483
    SETDIJ:  cpu time      0.9821: real time      0.9847
    EDDIAG:  cpu time      0.7501: real time      0.7550
  RMM-DIIS:  cpu time      2.4199: real time      2.4372
    ORTHCH:  cpu time      0.1579: real time      0.1588
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4579: real time      4.4848

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) :-0.4421359E-05  (-0.5915570E-05)
 number of electron    1199.9999918 magnetization      -0.0000000
 augmentation part      -31.8341057 magnetization      -0.0000025

  free energy =  -0.181181401239E+04  energy without entropy=  -0.181181401238E+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   1.378   0.370   2.752
    3        1.006   1.390   0.376   2.771
    4        1.007   1.400   0.381   2.789
    5        1.006   1.390   0.375   2.771
    6        1.007   1.394   0.378   2.779
    7        1.008   1.399   0.380   2.787
    8        1.006   1.392   0.376   2.775
    9        1.006   1.392   0.376   2.774
   10        1.009   1.406   0.383   2.798
   11        1.004   1.381   0.371   2.756
   12        1.005   1.385   0.373   2.763
   13        1.010   1.403   0.381   2.794
   14        1.005   1.387   0.375   2.767
   15        1.005   1.387   0.374   2.766
   16        1.013   1.410   0.391   2.814
   17        1.005   1.384   0.373   2.762
   18        1.007   1.395   0.378   2.780
   19        1.040   1.401   0.395   2.837
   20        1.000   1.376   0.378   2.754
   21        1.005   1.380   0.372   2.756
   22        1.017   1.364   0.371   2.752
   23        1.021   1.413   0.389   2.823
   24        1.002   1.366   0.366   2.734
   25        1.011   1.411   0.387   2.809
   26        1.002   1.317   0.351   2.670
   27        1.006   1.391   0.376   2.774
   28        1.009   1.407   0.384   2.800
   29        1.004   1.375   0.369   2.748
   30        1.005   1.388   0.375   2.768
   31        1.013   1.401   0.388   2.802
   32        1.006   1.393   0.377   2.776
   33        1.007   1.394   0.378   2.779
   34        1.039   1.420   0.423   2.881
   35        0.998   1.355   0.366   2.719
   36        1.008   1.399   0.379   2.786
   37        1.034   1.363   0.380   2.777
   38        1.027   1.416   0.389   2.832
   39        1.002   1.369   0.367   2.738
   40        1.012   1.410   0.386   2.808
   41        1.010   1.382   0.371   2.763
   42        1.007   1.394   0.378   2.779
   43        1.011   1.412   0.385   2.809
   44        1.006   1.392   0.377   2.776
   45        1.005   1.388   0.374   2.767
   46        1.005   1.385   0.374   2.764
   47        1.005   1.386   0.374   2.764
   48        1.005   1.385   0.373   2.763
   49        1.013   1.400   0.387   2.800
   50        1.006   1.393   0.377   2.776
   51        1.006   1.389   0.375   2.770
   52        1.010   1.403   0.389   2.803
   53        1.007   1.400   0.380   2.788
   54        1.007   1.397   0.379   2.783
   55        1.007   1.392   0.379   2.778
   56        1.001   1.315   0.350   2.667
   57        1.006   1.390   0.375   2.772
   58        1.006   1.393   0.377   2.776
   59        1.006   1.389   0.375   2.770
   60        1.006   1.388   0.375   2.769
   61        1.006   1.390   0.376   2.771
   62        1.005   1.388   0.375   2.768
   63        1.005   1.385   0.373   2.764
   64        1.011   1.408   0.383   2.802
   65        1.005   1.389   0.376   2.770
   66        1.005   1.388   0.375   2.768
   67        1.007   1.395   0.379   2.781
   68        1.006   1.393   0.377   2.777
   69        1.005   1.384   0.373   2.761
   70        1.010   1.406   0.382   2.798
   71        1.005   1.385   0.373   2.763
   72        1.006   1.390   0.375   2.771
   73        1.007   1.398   0.379   2.784
   74        1.004   1.381   0.372   2.757
   75        1.006   1.389   0.375   2.770
   76        1.004   1.379   0.371   2.753
   77        1.005   1.388   0.376   2.769
   78        1.006   1.392   0.376   2.774
   79        1.007   1.397   0.380   2.783
   80        1.006   1.404   0.384   2.795
   81        1.005   1.381   0.372   2.758
   82        1.005   1.385   0.375   2.765
   83        0.999   1.350   0.359   2.709
   84        1.008   1.400   0.380   2.788
   85        1.006   1.390   0.376   2.772
   86        1.008   1.399   0.380   2.787
   87        1.004   1.378   0.370   2.752
   88        1.005   1.386   0.373   2.764
   89        1.006   1.395   0.378   2.779
   90        1.006   1.390   0.376   2.771
   91        1.006   1.395   0.378   2.779
   92        1.008   1.401   0.381   2.791
   93        1.006   1.390   0.376   2.771
   94        1.013   1.409   0.392   2.814
   95        1.011   1.402   0.391   2.803
   96        1.003   1.374   0.368   2.745
   97        1.000   1.314   0.351   2.666
   98        1.000   1.266   0.389   2.656
   99        1.003   1.379   0.373   2.755
  100        1.006   1.387   0.376   2.769
  101        1.018   1.399   0.385   2.802
  102        1.006   1.395   0.378   2.780
  103        1.007   1.394   0.378   2.779
  104        1.009   1.403   0.382   2.794
  105        1.005   1.381   0.371   2.757
  106        1.004   1.382   0.372   2.758
  107        1.006   1.390   0.376   2.772
  108        1.006   1.389   0.375   2.769
  109        1.011   1.392   0.384   2.786
  110        1.005   1.383   0.382   2.770
  111        1.005   1.383   0.373   2.760
  112        1.005   1.378   0.380   2.762
  113        1.007   1.354   0.370   2.731
  114        1.008   1.397   0.379   2.783
  115        1.005   1.383   0.374   2.761
  116        1.018   1.388   0.383   2.789
  117        1.007   1.401   0.381   2.790
  118        1.006   1.394   0.378   2.779
  119        1.008   1.396   0.378   2.781
  120        1.006   1.387   0.374   2.767
  121        1.004   1.381   0.372   2.757
  122        1.006   1.391   0.376   2.773
  123        1.005   1.386   0.374   2.765
  124        1.004   1.379   0.371   2.755
  125        1.005   1.389   0.376   2.770
  126        1.005   1.386   0.374   2.765
  127        1.005   1.387   0.374   2.766
  128        1.004   1.376   0.371   2.750
  129        1.007   1.393   0.377   2.776
  130        1.005   1.388   0.375   2.769
  131        1.008   1.399   0.381   2.787
  132        1.004   1.380   0.371   2.755
  133        1.006   1.393   0.377   2.776
  134        1.008   1.403   0.382   2.794
  135        1.004   1.380   0.371   2.755
  136        1.005   1.387   0.374   2.766
  137        1.008   1.404   0.381   2.793
  138        1.005   1.385   0.374   2.764
  139        1.005   1.387   0.374   2.767
  140        1.005   1.386   0.374   2.766
  141        1.006   1.389   0.375   2.770
  142        1.005   1.387   0.374   2.766
  143        1.005   1.382   0.372   2.758
  144        1.006   1.389   0.375   2.770
  145        1.005   1.387   0.374   2.767
  146        1.007   1.399   0.379   2.786
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.006   1.396   0.379   2.781
  150        1.006   1.392   0.377   2.775
  151        1.239   2.453   0.000   3.693
  152        1.239   2.456   0.000   3.695
  153        1.239   2.449   0.000   3.688
  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   3.688
  157        1.239   2.453   0.000   3.693
  158        1.240   2.447   0.000   3.686
  159        1.240   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.456   0.000   3.695
  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   2.452   0.000   3.691
  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   2.441   0.000   3.683
  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   3.683
  173        1.255   2.403   0.000   3.658
  174        1.241   2.464   0.000   3.705
  175        1.240   2.452   0.000   3.692
  176        1.243   2.463   0.000   3.705
  177        1.241   2.441   0.000   3.681
  178        1.239   2.453   0.000   3.692
  179        1.239   2.458   0.000   3.697
  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        1.239   2.453   0.000   3.692
  185        1.247   2.432   0.000   3.679
  186        1.241   2.440   0.000   3.680
  187        1.242   2.441   0.000   3.683
  188        1.257   2.403   0.000   3.660
  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   3.688
  193        1.239   2.452   0.000   3.692
  194        1.240   2.453   0.000   3.693
  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   3.689
  199        1.240   2.450   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.450   0.000   3.690
  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   3.693
  205        1.239   2.450   0.000   3.690
  206        1.243   2.458   0.000   3.702
  207        1.240   2.442   0.000   3.682
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.691
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.691
  213        1.239   2.451   0.000   3.690
  214        1.240   2.449   0.000   3.689
  215        1.239   2.454   0.000   3.693
  216        1.239   2.450   0.000   3.689
  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   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.690
  223        1.239   2.453   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   2.448   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.463   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   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.454   0.000   3.694
  235        1.239   2.458   0.000   3.697
  236        1.240   2.447   0.000   3.687
  237        1.239   2.448   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   2.452   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        1.257   2.423   0.000   3.680
  245        1.243   2.445   0.000   3.688
  246        1.240   2.446   0.000   3.685
  247        1.250   2.409   0.000   3.660
  248        1.247   2.450   0.000   3.697
  249        1.240   2.453   0.000   3.692
  250        1.241   2.457   0.000   3.698
  251        1.253   2.402   0.000   3.655
  252        1.239   2.451   0.000   3.690
  253        1.239   2.460   0.000   3.699
  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   2.452   0.000   3.691
  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        1.250   2.430   0.000   3.680
  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        1.253   2.402   0.000   3.655
  267        1.239   2.451   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   2.451   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   3.693
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.691
  278        1.239   2.453   0.000   3.692
  279        1.239   2.452   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   2.450   0.000   3.689
  283        1.239   2.455   0.000   3.695
  284        1.240   2.443   0.000   3.683
  285        1.240   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.696
  287        1.239   2.449   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.696
  290        1.239   2.452   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   3.693
  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   2.451   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   2.452   0.000   3.691
--------------------------------------------------
tot        337.176 575.577  56.508 969.261



 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
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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
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000  -0.000   0.000
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  105        0.000  -0.000   0.000  -0.000
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  107       -0.000   0.000   0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109        0.000   0.000   0.000   0.000
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  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   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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  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000  -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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  142        0.000   0.000   0.000   0.000
  143       -0.000   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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  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
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  153       -0.000  -0.000   0.000  -0.000
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  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
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  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
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  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
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  188       -0.000   0.000   0.000   0.000
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  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
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  195        0.000   0.000   0.000   0.000
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  197       -0.000  -0.000   0.000  -0.000
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  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1355: real time      0.1361
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8060: real time      1.8232
    FORCOR:  cpu time      1.1966: real time      1.1999
    FORHAR:  cpu time      0.0708: real time      0.0710
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.81401239 eV

  energy  without entropy=    -1811.81401238  energy(sigma->0) =    -1811.81401239
 
 d Force =-0.1333268E-06[-0.361E-06, 0.947E-07]  d Energy = 0.3894969E-04-0.391E-04
 d Force = 0.5647726E-03[ 0.565E-03, 0.565E-03]  d Ewald  = 0.5647728E-03-0.124E-09


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


    POTLOK:  cpu time      1.1328: real time      1.1365


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.193574    0.050408
  FORCE total and by dimension    0.873095    0.177469
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.0661
    FEWALD:  cpu time      0.0129: real time      0.0130

 real space projection operators:
  total allocation   :     135850.11 KBytes
  max/ min on nodes  :       6984.27       4307.61

    ORTHCH:  cpu time      0.7134: real time      0.7177
     LOOP+:  cpu time     16.7566: real time     16.8703


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1430: real time      0.1441
    SETDIJ:  cpu time      0.9814: real time      0.9839
     EDDAV:  cpu time      6.1280: real time      6.1697
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1387: real time      0.1395
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      7.3965: real time      7.4426

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.6065504E-02  (-0.1234371E+01)
 number of electron    1199.9999921 magnetization       0.0000000
 augmentation part      -31.8332941 magnetization      -0.0000053

  free energy =  -0.181182007347E+04  energy without entropy=  -0.181182007347E+04


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      0.9844: real time      0.9870
    EDDIAG:  cpu time      0.7514: real time      0.7561
  RMM-DIIS:  cpu time      3.4355: real time      3.4645
    ORTHCH:  cpu time      0.1722: real time      0.1732
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1382: real time      0.1388
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6302: real time      5.6690

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1513094E-01  (-0.1922026E-01)
 number of electron    1199.9999921 magnetization       0.0000000
 augmentation part      -31.8326589 magnetization      -0.0000057

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0205
  1.0205

  free energy =  -0.181183520441E+04  energy without entropy=  -0.181183520441E+04


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1440: real time      0.1450
    SETDIJ:  cpu time      0.9865: real time      0.9890
    EDDIAG:  cpu time      0.7409: real time      0.7458
  RMM-DIIS:  cpu time      3.6680: real time      3.6938
    ORTHCH:  cpu time      0.1640: real time      0.1657
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1379: real time      0.1385
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8455: real time      5.8821

 eigenvalue-minimisations  :  3535
 total energy-change (2. order) :-0.1410658E-02  (-0.2732554E-02)
 number of electron    1199.9999921 magnetization       0.0000000
 augmentation part      -31.8330855 magnetization      -0.0000105

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2112
  1.2112  1.2112

  free energy =  -0.181183661507E+04  energy without entropy=  -0.181183661507E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1623: real time      0.1656
    SETDIJ:  cpu time      0.9852: real time      0.9878
    EDDIAG:  cpu time      0.7432: real time      0.7483
  RMM-DIIS:  cpu time      3.4963: real time      3.5211
    ORTHCH:  cpu time      0.1643: real time      0.1653
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1369: real time      0.1376
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6926: real time      5.7300

 eigenvalue-minimisations  :  3382
 total energy-change (2. order) : 0.6257521E-03  (-0.3593535E-03)
 number of electron    1199.9999921 magnetization       0.0000000
 augmentation part      -31.8340592 magnetization      -0.0000114

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4467
  2.1315  0.9301  1.2785

  free energy =  -0.181183598932E+04  energy without entropy=  -0.181183598932E+04


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1563: real time      0.1581
    SETDIJ:  cpu time      0.9868: real time      0.9894
    EDDIAG:  cpu time      0.7416: real time      0.7467
  RMM-DIIS:  cpu time      3.1320: real time      3.1549
    ORTHCH:  cpu time      0.1623: real time      0.1632
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.1798: real time      5.2131

 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.3226903E-04  (-0.1237001E-03)
 number of electron    1199.9999921 magnetization       0.0000000
 augmentation part      -31.8340592 magnetization      -0.0000114

  free energy =  -0.181183595705E+04  energy without entropy=  -0.181183595705E+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   1.379   0.371   2.753
    3        1.006   1.391   0.376   2.773
    4        1.007   1.401   0.381   2.789
    5        1.006   1.391   0.376   2.773
    6        1.006   1.394   0.378   2.778
    7        1.008   1.401   0.381   2.789
    8        1.007   1.395   0.378   2.780
    9        1.006   1.391   0.376   2.774
   10        1.008   1.402   0.381   2.792
   11        1.005   1.381   0.372   2.758
   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   2.765
   15        1.005   1.386   0.374   2.766
   16        1.012   1.408   0.390   2.810
   17        1.005   1.384   0.373   2.762
   18        1.007   1.396   0.379   2.782
   19        1.042   1.405   0.397   2.844
   20        1.000   1.374   0.377   2.751
   21        1.005   1.379   0.371   2.755
   22        1.018   1.363   0.371   2.751
   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   2.811
   26        1.002   1.317   0.351   2.670
   27        1.006   1.392   0.376   2.774
   28        1.009   1.405   0.383   2.797
   29        1.004   1.376   0.370   2.750
   30        1.005   1.387   0.374   2.766
   31        1.013   1.399   0.387   2.798
   32        1.006   1.393   0.377   2.776
   33        1.006   1.392   0.376   2.775
   34        1.037   1.416   0.421   2.875
   35        0.998   1.356   0.366   2.720
   36        1.009   1.402   0.380   2.791
   37        1.034   1.357   0.377   2.769
   38        1.027   1.416   0.389   2.832
   39        1.002   1.369   0.367   2.738
   40        1.012   1.412   0.386   2.811
   41        1.010   1.380   0.371   2.761
   42        1.007   1.396   0.378   2.781
   43        1.011   1.412   0.385   2.808
   44        1.006   1.391   0.376   2.773
   45        1.006   1.388   0.375   2.769
   46        1.005   1.383   0.373   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.385   0.373   2.763
   49        1.013   1.401   0.388   2.802
   50        1.006   1.393   0.377   2.776
   51        1.006   1.390   0.376   2.772
   52        1.009   1.398   0.387   2.794
   53        1.007   1.399   0.380   2.786
   54        1.007   1.393   0.377   2.777
   55        1.007   1.392   0.379   2.779
   56        1.001   1.315   0.350   2.666
   57        1.007   1.392   0.377   2.776
   58        1.006   1.393   0.378   2.777
   59        1.006   1.389   0.375   2.770
   60        1.006   1.388   0.375   2.769
   61        1.006   1.391   0.376   2.773
   62        1.006   1.390   0.376   2.772
   63        1.005   1.387   0.374   2.766
   64        1.010   1.407   0.383   2.801
   65        1.005   1.387   0.374   2.767
   66        1.005   1.388   0.374   2.767
   67        1.007   1.397   0.379   2.784
   68        1.006   1.393   0.377   2.777
   69        1.005   1.388   0.375   2.769
   70        1.010   1.405   0.382   2.797
   71        1.004   1.382   0.372   2.759
   72        1.006   1.389   0.375   2.769
   73        1.006   1.393   0.377   2.777
   74        1.004   1.378   0.370   2.752
   75        1.005   1.387   0.374   2.767
   76        1.003   1.378   0.371   2.753
   77        1.005   1.389   0.376   2.770
   78        1.006   1.392   0.377   2.775
   79        1.007   1.400   0.381   2.788
   80        1.007   1.405   0.385   2.796
   81        1.005   1.383   0.372   2.759
   82        1.005   1.383   0.374   2.762
   83        1.000   1.351   0.360   2.710
   84        1.008   1.401   0.380   2.790
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.370   2.753
   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   2.775
   92        1.009   1.404   0.382   2.795
   93        1.006   1.391   0.376   2.773
   94        1.013   1.407   0.391   2.811
   95        1.012   1.406   0.393   2.811
   96        1.004   1.376   0.369   2.749
   97        1.001   1.316   0.352   2.669
   98        1.001   1.266   0.389   2.655
   99        1.003   1.378   0.373   2.754
  100        1.006   1.388   0.376   2.771
  101        1.018   1.401   0.386   2.805
  102        1.007   1.400   0.380   2.787
  103        1.007   1.396   0.378   2.781
  104        1.009   1.405   0.383   2.797
  105        1.004   1.379   0.371   2.754
  106        1.004   1.380   0.371   2.756
  107        1.006   1.389   0.376   2.771
  108        1.006   1.390   0.375   2.771
  109        1.011   1.395   0.385   2.790
  110        1.005   1.381   0.380   2.766
  111        1.005   1.383   0.373   2.760
  112        1.006   1.381   0.381   2.767
  113        1.007   1.358   0.372   2.738
  114        1.008   1.397   0.379   2.783
  115        1.005   1.382   0.374   2.761
  116        1.018   1.387   0.383   2.787
  117        1.007   1.401   0.381   2.789
  118        1.006   1.393   0.377   2.777
  119        1.008   1.395   0.378   2.780
  120        1.006   1.388   0.374   2.768
  121        1.005   1.383   0.372   2.760
  122        1.005   1.388   0.375   2.768
  123        1.005   1.385   0.373   2.763
  124        1.004   1.378   0.370   2.752
  125        1.005   1.389   0.376   2.770
  126        1.005   1.386   0.373   2.764
  127        1.005   1.386   0.374   2.765
  128        1.004   1.377   0.371   2.752
  129        1.007   1.395   0.378   2.779
  130        1.005   1.388   0.375   2.768
  131        1.008   1.400   0.381   2.788
  132        1.005   1.382   0.372   2.758
  133        1.006   1.393   0.377   2.776
  134        1.008   1.402   0.381   2.792
  135        1.005   1.382   0.372   2.759
  136        1.005   1.387   0.375   2.767
  137        1.008   1.404   0.381   2.793
  138        1.005   1.386   0.374   2.765
  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   1.389   0.375   2.770
  143        1.005   1.383   0.373   2.761
  144        1.006   1.390   0.375   2.771
  145        1.005   1.387   0.374   2.767
  146        1.007   1.397   0.378   2.783
  147        1.005   1.385   0.374   2.764
  148        1.005   1.384   0.373   2.762
  149        1.006   1.395   0.378   2.780
  150        1.006   1.391   0.376   2.773
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   0.000   3.695
  153        1.239   2.450   0.000   3.689
  154        1.239   2.455   0.000   3.695
  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   3.693
  158        1.240   2.446   0.000   3.686
  159        1.240   2.451   0.000   3.691
  160        1.239   2.451   0.000   3.691
  161        1.239   2.456   0.000   3.695
  162        1.239   2.450   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   2.451   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   3.689
  169        1.242   2.442   0.000   3.684
  170        1.247   2.458   0.000   3.704
  171        1.240   2.446   0.000   3.686
  172        1.241   2.442   0.000   3.683
  173        1.255   2.404   0.000   3.659
  174        1.241   2.465   0.000   3.706
  175        1.240   2.453   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.441   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   3.691
  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        1.246   2.436   0.000   3.682
  186        1.240   2.441   0.000   3.681
  187        1.242   2.441   0.000   3.682
  188        1.257   2.404   0.000   3.661
  189        1.242   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   2.452   0.000   3.691
  194        1.240   2.453   0.000   3.692
  195        1.239   2.452   0.000   3.691
  196        1.239   2.448   0.000   3.688
  197        1.239   2.452   0.000   3.692
  198        1.239   2.450   0.000   3.689
  199        1.240   2.450   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.450   0.000   3.690
  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        1.239   2.451   0.000   3.690
  206        1.243   2.459   0.000   3.702
  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        1.239   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.689
  217        1.239   2.451   0.000   3.690
  218        1.239   2.448   0.000   3.687
  219        1.239   2.453   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   3.690
  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   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.462   0.000   3.704
  230        1.239   2.449   0.000   3.688
  231        1.240   2.449   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   2.457   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   2.453   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   2.457   0.000   3.696
  242        1.239   2.447   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.257   2.425   0.000   3.682
  245        1.243   2.446   0.000   3.689
  246        1.239   2.446   0.000   3.685
  247        1.251   2.409   0.000   3.659
  248        1.247   2.451   0.000   3.698
  249        1.240   2.453   0.000   3.693
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  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        1.242   2.453   0.000   3.695
  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   2.447   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.251   2.426   0.000   3.677
  263        1.245   2.452   0.000   3.697
  264        1.239   2.455   0.000   3.695
  265        1.243   2.454   0.000   3.698
  266        1.253   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   2.453   0.000   3.693
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.450   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   2.453   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.695
  281        1.240   2.447   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   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.689
  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   3.693
  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   2.452   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.177 575.583  56.509 969.269



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000  -0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1383: real time      0.1390
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8027: real time      1.8134
    FORCOR:  cpu time      1.1904: real time      1.1938
    FORHAR:  cpu time      0.0705: real time      0.0708
    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  =     -1811.83595705 eV

  energy  without entropy=    -1811.83595705  energy(sigma->0) =    -1811.83595705
 
 d Force = 0.2178343E-01[ 0.205E-02, 0.415E-01]  d Energy = 0.2194466E-01-0.161E-03
 d Force =-0.1377930E+00[-0.190E+00,-0.855E-01]  d Ewald  =-0.1377662E+00-0.268E-04


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


    POTLOK:  cpu time      1.1341: real time      1.1375


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.141988    0.036465
  FORCE total and by dimension    0.631584    0.096684
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.021945  1 .order   -0.021783   -0.041518   -0.002049
  (g-gl).g = 0.365E-01      g.g   = 0.368E-01  gl.gl    = 0.594E-01
 g(Force)  = 0.368E-01   g(Stress)= 0.000E+00 ortho     = 0.270E-03
 gamma     =   0.61502
 trial     =   1.12390
 opt step  =   1.18224  (harmonic =   1.18224) maximal distance =0.01422337
 next E    = -1811.835849   (d E  =  -0.02184)


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


    WAVPRE:  cpu time      0.0667: real time      0.1013
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135846.52 KBytes
  max/ min on nodes  :       6984.11       4307.71

    ORTHCH:  cpu time      0.7170: real time      0.7219
     LOOP+:  cpu time     34.9652: real time     35.2196


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1446: real time      0.1457
    SETDIJ:  cpu time      0.9881: real time      0.9907
     EDDAV:  cpu time      7.4174: real time      7.4695
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1398: real time      0.1405
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.6933: real time      8.7498

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1496973E-04  (-0.3416516E-02)
 number of electron    1199.9999921 magnetization       0.0000000
 augmentation part      -31.8340576 magnetization      -0.0000031

  free energy =  -0.181183597435E+04  energy without entropy=  -0.181183597435E+04


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1444: real time      0.1783
    SETDIJ:  cpu time      0.9861: real time      0.9887
    EDDIAG:  cpu time      0.7536: real time      0.7587
  RMM-DIIS:  cpu time      2.7194: real time      2.7397
    ORTHCH:  cpu time      0.1591: real time      0.1601
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7635: real time      4.8263

 eigenvalue-minimisations  :  2515
 total energy-change (2. order) :-0.6210899E-04  (-0.7097166E-04)
 number of electron    1199.9999921 magnetization       0.0000000
 augmentation part      -31.8340576 magnetization      -0.0000031

  free energy =  -0.181183603646E+04  energy without entropy=  -0.181183603646E+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   1.379   0.371   2.753
    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        1.006   1.394   0.377   2.778
    7        1.008   1.401   0.381   2.790
    8        1.007   1.395   0.378   2.781
    9        1.006   1.391   0.376   2.773
   10        1.008   1.402   0.381   2.791
   11        1.005   1.382   0.372   2.758
   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   2.765
   15        1.005   1.386   0.374   2.766
   16        1.012   1.408   0.390   2.810
   17        1.005   1.384   0.373   2.762
   18        1.007   1.396   0.379   2.782
   19        1.042   1.405   0.397   2.844
   20        1.000   1.374   0.377   2.751
   21        1.004   1.379   0.371   2.755
   22        1.018   1.363   0.371   2.751
   23        1.021   1.411   0.388   2.820
   24        1.002   1.369   0.367   2.738
   25        1.011   1.413   0.388   2.812
   26        1.002   1.317   0.351   2.670
   27        1.006   1.392   0.376   2.774
   28        1.009   1.405   0.383   2.796
   29        1.004   1.376   0.370   2.750
   30        1.005   1.387   0.374   2.766
   31        1.012   1.399   0.387   2.798
   32        1.006   1.393   0.377   2.776
   33        1.006   1.392   0.376   2.774
   34        1.037   1.416   0.421   2.874
   35        0.998   1.356   0.366   2.720
   36        1.009   1.402   0.380   2.791
   37        1.034   1.357   0.377   2.768
   38        1.027   1.416   0.389   2.832
   39        1.002   1.369   0.367   2.738
   40        1.012   1.413   0.386   2.811
   41        1.010   1.380   0.371   2.761
   42        1.007   1.396   0.378   2.781
   43        1.011   1.412   0.385   2.808
   44        1.006   1.391   0.376   2.773
   45        1.006   1.388   0.375   2.769
   46        1.005   1.383   0.373   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.385   0.373   2.763
   49        1.013   1.401   0.388   2.802
   50        1.006   1.393   0.377   2.776
   51        1.006   1.390   0.376   2.772
   52        1.009   1.398   0.387   2.793
   53        1.007   1.399   0.380   2.786
   54        1.006   1.393   0.377   2.776
   55        1.007   1.393   0.379   2.779
   56        1.001   1.315   0.350   2.666
   57        1.007   1.393   0.377   2.776
   58        1.006   1.394   0.378   2.777
   59        1.006   1.389   0.375   2.770
   60        1.006   1.388   0.375   2.769
   61        1.006   1.391   0.376   2.773
   62        1.006   1.390   0.376   2.772
   63        1.005   1.387   0.374   2.766
   64        1.010   1.407   0.383   2.800
   65        1.005   1.387   0.374   2.766
   66        1.005   1.387   0.374   2.767
   67        1.007   1.397   0.379   2.784
   68        1.006   1.393   0.377   2.777
   69        1.006   1.389   0.375   2.769
   70        1.010   1.405   0.382   2.797
   71        1.004   1.382   0.372   2.758
   72        1.006   1.388   0.375   2.769
   73        1.006   1.393   0.377   2.777
   74        1.004   1.378   0.370   2.752
   75        1.005   1.387   0.374   2.767
   76        1.003   1.378   0.371   2.752
   77        1.005   1.389   0.376   2.770
   78        1.006   1.392   0.377   2.775
   79        1.007   1.400   0.381   2.788
   80        1.007   1.405   0.385   2.796
   81        1.005   1.383   0.372   2.760
   82        1.005   1.383   0.374   2.762
   83        1.000   1.351   0.360   2.710
   84        1.008   1.401   0.380   2.790
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.370   2.753
   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   2.775
   92        1.009   1.404   0.382   2.795
   93        1.006   1.391   0.376   2.773
   94        1.013   1.407   0.391   2.810
   95        1.012   1.407   0.393   2.811
   96        1.004   1.376   0.369   2.749
   97        1.001   1.316   0.352   2.669
   98        1.001   1.266   0.389   2.655
   99        1.003   1.378   0.373   2.754
  100        1.006   1.388   0.376   2.771
  101        1.018   1.401   0.386   2.806
  102        1.007   1.400   0.380   2.787
  103        1.007   1.396   0.378   2.781
  104        1.009   1.405   0.383   2.797
  105        1.004   1.379   0.371   2.754
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.771
  108        1.006   1.390   0.375   2.771
  109        1.011   1.395   0.385   2.791
  110        1.005   1.381   0.380   2.766
  111        1.005   1.383   0.373   2.760
  112        1.006   1.381   0.381   2.768
  113        1.008   1.358   0.372   2.738
  114        1.008   1.397   0.379   2.783
  115        1.005   1.382   0.374   2.761
  116        1.018   1.387   0.383   2.787
  117        1.007   1.401   0.381   2.789
  118        1.006   1.393   0.377   2.777
  119        1.008   1.395   0.378   2.780
  120        1.006   1.388   0.374   2.768
  121        1.005   1.383   0.373   2.760
  122        1.005   1.387   0.375   2.768
  123        1.005   1.385   0.373   2.763
  124        1.004   1.378   0.370   2.752
  125        1.005   1.389   0.376   2.769
  126        1.005   1.386   0.373   2.764
  127        1.005   1.386   0.374   2.765
  128        1.004   1.377   0.371   2.752
  129        1.007   1.395   0.378   2.779
  130        1.005   1.388   0.375   2.768
  131        1.008   1.400   0.381   2.789
  132        1.005   1.382   0.372   2.759
  133        1.006   1.392   0.377   2.776
  134        1.008   1.402   0.381   2.791
  135        1.005   1.382   0.372   2.759
  136        1.005   1.387   0.375   2.767
  137        1.008   1.404   0.381   2.793
  138        1.005   1.386   0.374   2.765
  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   1.389   0.375   2.770
  143        1.005   1.383   0.373   2.761
  144        1.006   1.390   0.375   2.771
  145        1.005   1.387   0.374   2.767
  146        1.007   1.397   0.378   2.783
  147        1.005   1.385   0.374   2.764
  148        1.005   1.384   0.373   2.762
  149        1.006   1.395   0.378   2.780
  150        1.006   1.391   0.376   2.773
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   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   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.446   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   2.456   0.000   3.695
  162        1.239   2.450   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   2.451   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   3.689
  169        1.242   2.442   0.000   3.684
  170        1.247   2.457   0.000   3.704
  171        1.240   2.446   0.000   3.686
  172        1.241   2.442   0.000   3.683
  173        1.255   2.404   0.000   3.659
  174        1.241   2.465   0.000   3.706
  175        1.240   2.453   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   3.691
  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        1.246   2.436   0.000   3.682
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.682
  188        1.257   2.404   0.000   3.661
  189        1.242   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   2.452   0.000   3.691
  194        1.239   2.453   0.000   3.692
  195        1.239   2.452   0.000   3.691
  196        1.239   2.448   0.000   3.688
  197        1.239   2.452   0.000   3.692
  198        1.239   2.450   0.000   3.689
  199        1.240   2.450   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.450   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   3.691
  205        1.239   2.451   0.000   3.690
  206        1.243   2.459   0.000   3.702
  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        1.239   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.689
  217        1.239   2.451   0.000   3.690
  218        1.239   2.448   0.000   3.687
  219        1.239   2.453   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   3.690
  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   3.690
  226        1.242   2.446   0.000   3.689
  227        1.239   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.692
  229        1.242   2.462   0.000   3.704
  230        1.239   2.449   0.000   3.688
  231        1.240   2.449   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   2.453   0.000   3.692
  239        1.239   2.450   0.000   3.689
  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   3.693
  244        1.257   2.425   0.000   3.683
  245        1.243   2.446   0.000   3.689
  246        1.239   2.446   0.000   3.686
  247        1.251   2.409   0.000   3.659
  248        1.247   2.451   0.000   3.699
  249        1.240   2.453   0.000   3.693
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  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        1.242   2.453   0.000   3.695
  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   2.447   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.251   2.426   0.000   3.678
  263        1.245   2.452   0.000   3.697
  264        1.239   2.455   0.000   3.695
  265        1.243   2.454   0.000   3.698
  266        1.253   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   2.453   0.000   3.693
  270        1.239   2.452   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   2.450   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   2.453   0.000   3.692
  278        1.239   2.453   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.695
  281        1.240   2.447   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.697
  284        1.240   2.444   0.000   3.684
  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   3.689
  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   3.693
  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   2.452   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.177 575.584  56.509 969.270



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000   0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000   0.000
   62        0.000  -0.000  -0.000  -0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000   0.000   0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1384: real time      0.1390
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8205: real time      1.8316
    FORCOR:  cpu time      1.2004: real time      1.2042
    FORHAR:  cpu time      0.0705: real time      0.0708
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.83603646 eV

  energy  without entropy=    -1811.83603646  energy(sigma->0) =    -1811.83603646
 
 d Force = 0.3292409E-04[-0.405E-04, 0.106E-03]  d Energy = 0.7940829E-04-0.465E-04
 d Force =-0.1001083E-01[-0.102E-01,-0.987E-02]  d Ewald  =-0.1001060E-01-0.224E-06


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


    POTLOK:  cpu time      1.1345: real time      1.1385


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.156987    0.038390
  FORCE total and by dimension    0.664934    0.109810
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5652: real time     10.8567
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135846.05 KBytes
  max/ min on nodes  :       6982.27       4308.97

    ORTHCH:  cpu time      0.7191: real time      0.7234
     LOOP+:  cpu time     29.2049: real time     29.6435


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1445: real time      0.1456
    SETDIJ:  cpu time      0.9877: real time      0.9902
     EDDAV:  cpu time      6.1614: real time      6.2133
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1391: real time      0.1398
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.4362: real time      7.4925

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.5255682E-02  (-0.6553989E+00)
 number of electron    1199.9999919 magnetization       0.0000000
 augmentation part      -31.8343439 magnetization      -0.0000144

  free energy =  -0.181184123003E+04  energy without entropy=  -0.181184123003E+04


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1445: real time      0.1455
    SETDIJ:  cpu time      0.9871: real time      0.9897
    EDDIAG:  cpu time      0.7533: real time      0.7583
  RMM-DIIS:  cpu time      3.4494: real time      3.4847
    ORTHCH:  cpu time      0.1623: real time      0.1633
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1393: real time      0.1398
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6397: real time      5.6851

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7771962E-02  (-0.1032483E-01)
 number of electron    1199.9999919 magnetization       0.0000000
 augmentation part      -31.8339849 magnetization      -0.0000124

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0152
  1.0152

  free energy =  -0.181184900199E+04  energy without entropy=  -0.181184900199E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1464
    SETDIJ:  cpu time      0.9900: real time      0.9931
    EDDIAG:  cpu time      0.7423: real time      0.7473
  RMM-DIIS:  cpu time      3.7184: real time      3.7446
    ORTHCH:  cpu time      0.1578: real time      0.1587
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1387: real time      0.1393
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8970: real time      5.9338

 eigenvalue-minimisations  :  3545
 total energy-change (2. order) :-0.7074732E-03  (-0.1491928E-02)
 number of electron    1199.9999919 magnetization      -0.0000000
 augmentation part      -31.8343265 magnetization      -0.0000087

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2216
  1.2216  1.2216

  free energy =  -0.181184970947E+04  energy without entropy=  -0.181184970946E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1537: real time      0.1721
    SETDIJ:  cpu time      0.9847: real time      0.9873
    EDDIAG:  cpu time      0.7427: real time      0.7477
  RMM-DIIS:  cpu time      3.4225: real time      3.4471
    ORTHCH:  cpu time      0.1635: real time      0.1646
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1392: real time      0.1399
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6105: real time      5.6628

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) : 0.3628532E-03  (-0.2003939E-03)
 number of electron    1199.9999919 magnetization      -0.0000000
 augmentation part      -31.8352024 magnetization      -0.0000039

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4457
  2.1344  0.9322  1.2705

  free energy =  -0.181184934661E+04  energy without entropy=  -0.181184934660E+04


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1899
    SETDIJ:  cpu time      0.9835: real time      0.9860
    EDDIAG:  cpu time      0.7564: real time      0.7614
  RMM-DIIS:  cpu time      2.6897: real time      2.7092
    ORTHCH:  cpu time      0.1643: real time      0.1653
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7437: real time      4.8127

 eigenvalue-minimisations  :  2555
 total energy-change (2. order) : 0.1301205E-04  (-0.6786287E-04)
 number of electron    1199.9999919 magnetization      -0.0000000
 augmentation part      -31.8352024 magnetization      -0.0000039

  free energy =  -0.181184933360E+04  energy without entropy=  -0.181184933359E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.769
    2        1.004   1.380   0.371   2.756
    3        1.006   1.390   0.376   2.771
    4        1.007   1.400   0.381   2.788
    5        1.007   1.391   0.376   2.774
    6        1.006   1.394   0.377   2.778
    7        1.007   1.398   0.380   2.785
    8        1.007   1.395   0.378   2.780
    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   1.385   0.374   2.764
   13        1.009   1.402   0.381   2.792
   14        1.005   1.385   0.374   2.764
   15        1.005   1.387   0.374   2.766
   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   2.781
   19        1.042   1.408   0.398   2.848
   20        1.000   1.373   0.376   2.750
   21        1.005   1.380   0.372   2.756
   22        1.017   1.360   0.369   2.747
   23        1.021   1.409   0.387   2.816
   24        1.002   1.369   0.367   2.739
   25        1.011   1.413   0.388   2.812
   26        1.002   1.318   0.351   2.671
   27        1.006   1.392   0.377   2.776
   28        1.009   1.402   0.381   2.792
   29        1.004   1.378   0.371   2.753
   30        1.005   1.386   0.374   2.765
   31        1.013   1.399   0.387   2.799
   32        1.007   1.394   0.378   2.778
   33        1.006   1.389   0.375   2.770
   34        1.038   1.418   0.422   2.878
   35        0.997   1.354   0.366   2.718
   36        1.009   1.402   0.380   2.790
   37        1.035   1.355   0.376   2.765
   38        1.026   1.413   0.388   2.828
   39        1.002   1.370   0.368   2.741
   40        1.012   1.413   0.387   2.812
   41        1.009   1.378   0.369   2.756
   42        1.007   1.398   0.379   2.784
   43        1.011   1.408   0.383   2.802
   44        1.006   1.390   0.376   2.772
   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   1.385   0.373   2.763
   49        1.013   1.402   0.388   2.803
   50        1.006   1.391   0.376   2.773
   51        1.006   1.390   0.376   2.772
   52        1.009   1.396   0.386   2.790
   53        1.007   1.399   0.380   2.785
   54        1.006   1.392   0.376   2.775
   55        1.008   1.396   0.380   2.784
   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   1.390   0.375   2.771
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.769
   62        1.006   1.391   0.376   2.774
   63        1.005   1.387   0.374   2.767
   64        1.010   1.407   0.382   2.800
   65        1.005   1.388   0.375   2.768
   66        1.005   1.386   0.374   2.764
   67        1.007   1.396   0.379   2.782
   68        1.006   1.394   0.377   2.777
   69        1.006   1.390   0.376   2.771
   70        1.010   1.406   0.382   2.798
   71        1.004   1.382   0.372   2.759
   72        1.005   1.385   0.373   2.764
   73        1.007   1.395   0.378   2.780
   74        1.004   1.377   0.370   2.750
   75        1.005   1.385   0.373   2.764
   76        1.003   1.378   0.371   2.753
   77        1.006   1.391   0.377   2.773
   78        1.006   1.390   0.376   2.772
   79        1.007   1.401   0.381   2.789
   80        1.006   1.403   0.384   2.793
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.763
   83        1.000   1.351   0.360   2.710
   84        1.009   1.402   0.381   2.791
   85        1.006   1.394   0.378   2.779
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.387   0.374   2.767
   89        1.006   1.393   0.377   2.777
   90        1.005   1.386   0.374   2.765
   91        1.006   1.391   0.376   2.773
   92        1.008   1.402   0.381   2.791
   93        1.006   1.391   0.376   2.773
   94        1.013   1.409   0.392   2.814
   95        1.011   1.406   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.316   0.352   2.669
   98        1.001   1.264   0.387   2.653
   99        1.003   1.379   0.373   2.755
  100        1.006   1.389   0.377   2.772
  101        1.018   1.399   0.385   2.802
  102        1.007   1.402   0.381   2.791
  103        1.007   1.393   0.377   2.777
  104        1.009   1.404   0.382   2.795
  105        1.005   1.380   0.371   2.756
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.772
  108        1.006   1.390   0.376   2.772
  109        1.011   1.396   0.385   2.792
  110        1.004   1.381   0.381   2.766
  111        1.005   1.384   0.373   2.762
  112        1.006   1.381   0.381   2.767
  113        1.008   1.361   0.373   2.742
  114        1.008   1.396   0.378   2.782
  115        1.004   1.381   0.373   2.758
  116        1.018   1.393   0.386   2.796
  117        1.007   1.401   0.381   2.790
  118        1.006   1.391   0.377   2.774
  119        1.007   1.393   0.377   2.778
  120        1.006   1.389   0.375   2.770
  121        1.005   1.385   0.374   2.764
  122        1.005   1.387   0.375   2.767
  123        1.005   1.386   0.374   2.766
  124        1.004   1.379   0.371   2.754
  125        1.005   1.389   0.376   2.771
  126        1.005   1.388   0.374   2.767
  127        1.005   1.387   0.374   2.766
  128        1.004   1.380   0.372   2.756
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.766
  131        1.008   1.400   0.381   2.790
  132        1.005   1.382   0.372   2.758
  133        1.006   1.394   0.377   2.777
  134        1.009   1.404   0.382   2.795
  135        1.005   1.382   0.372   2.758
  136        1.005   1.388   0.375   2.768
  137        1.008   1.405   0.382   2.795
  138        1.005   1.385   0.374   2.764
  139        1.006   1.389   0.375   2.770
  140        1.005   1.383   0.373   2.761
  141        1.005   1.386   0.374   2.765
  142        1.006   1.389   0.375   2.769
  143        1.004   1.381   0.372   2.758
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.770
  146        1.007   1.399   0.379   2.785
  147        1.005   1.383   0.373   2.761
  148        1.005   1.384   0.373   2.762
  149        1.006   1.397   0.379   2.782
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.693
  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   2.449   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   2.446   0.000   3.685
  159        1.240   2.452   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.455   0.000   3.695
  162        1.239   2.450   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   2.442   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   2.404   0.000   3.659
  174        1.241   2.464   0.000   3.706
  175        1.240   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   2.456   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   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.695
  185        1.245   2.437   0.000   3.682
  186        1.240   2.442   0.000   3.683
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  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        1.239   2.451   0.000   3.691
  194        1.240   2.453   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.688
  197        1.239   2.452   0.000   3.691
  198        1.239   2.450   0.000   3.689
  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   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.688
  204        1.240   2.452   0.000   3.691
  205        1.239   2.451   0.000   3.690
  206        1.243   2.459   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   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.239   2.451   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   2.453   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   2.452   0.000   3.691
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.690
  226        1.242   2.446   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   2.463   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   2.455   0.000   3.695
  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   3.691
  239        1.239   2.450   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   2.422   0.000   3.680
  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   2.451   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   2.402   0.000   3.654
  252        1.239   2.452   0.000   3.691
  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        1.242   2.452   0.000   3.695
  257        1.239   2.452   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   2.424   0.000   3.676
  263        1.245   2.452   0.000   3.696
  264        1.239   2.455   0.000   3.695
  265        1.243   2.454   0.000   3.697
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.460   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   3.692
  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   3.693
  275        1.239   2.452   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   2.453   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   3.697
  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        1.239   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.690
  292        1.239   2.455   0.000   3.694
  293        1.239   2.454   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   3.688
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.240   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.178 575.579  56.507 969.265



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000   0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1368: real time      0.1374
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8297: real time      1.8402
    FORCOR:  cpu time      1.2000: real time      1.2035
    FORHAR:  cpu time      0.0712: real time      0.0714
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.84933360 eV

  energy  without entropy=    -1811.84933359  energy(sigma->0) =    -1811.84933360
 
 d Force = 0.1295258E-01[ 0.215E-02, 0.238E-01]  d Energy = 0.1329714E-01-0.345E-03
 d Force = 0.2431961E+00[ 0.209E+00, 0.277E+00]  d Ewald  = 0.2432136E+00-0.176E-04


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


    POTLOK:  cpu time      1.1345: real time      1.1378


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.070282    0.026002
  FORCE total and by dimension    0.450367    0.059004
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.013297  1 .order   -0.012953   -0.023759   -0.002146
  (g-gl).g = 0.215E-01      g.g   = 0.213E-01  gl.gl    = 0.368E-01
 g(Force)  = 0.213E-01   g(Stress)= 0.000E+00 ortho     =-0.694E-03
 gamma     =   0.58599
 trial     =   1.13557
 opt step  =   1.24831  (harmonic =   1.24831) maximal distance =0.01010839
 next E    = -1811.849096   (d E  =  -0.01306)


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


    WAVPRE:  cpu time      0.0613: real time      0.0984
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135846.42 KBytes
  max/ min on nodes  :       6982.43       4308.97

    ORTHCH:  cpu time      0.7431: real time      0.7480
     LOOP+:  cpu time     34.6044: real time     34.9282


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1454: real time      0.1466
    SETDIJ:  cpu time      0.9835: real time      0.9860
     EDDAV:  cpu time      7.2559: real time      7.3052
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1419: real time      0.1426
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.5306: real time      8.5843

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) :-0.6340888E-05  (-0.6536295E-02)
 number of electron    1199.9999919 magnetization       0.0000000
 augmentation part      -31.8352659 magnetization      -0.0000038

  free energy =  -0.181184935295E+04  energy without entropy=  -0.181184935294E+04


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1684
    SETDIJ:  cpu time      0.9844: real time      0.9869
    EDDIAG:  cpu time      0.7513: real time      0.7562
  RMM-DIIS:  cpu time      2.9423: real time      2.9639
    ORTHCH:  cpu time      0.1624: real time      0.1634
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.9917: real time      5.0403

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.9755710E-04  (-0.1190044E-03)
 number of electron    1199.9999919 magnetization       0.0000000
 augmentation part      -31.8352659 magnetization      -0.0000038

  free energy =  -0.181184945051E+04  energy without entropy=  -0.181184945050E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.769
    2        1.004   1.381   0.372   2.756
    3        1.006   1.390   0.376   2.771
    4        1.007   1.400   0.381   2.788
    5        1.007   1.391   0.376   2.774
    6        1.006   1.394   0.377   2.778
    7        1.007   1.398   0.380   2.785
    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   2.758
   12        1.005   1.385   0.374   2.764
   13        1.009   1.402   0.381   2.792
   14        1.005   1.385   0.374   2.764
   15        1.005   1.387   0.374   2.766
   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        1.042   1.409   0.398   2.849
   20        1.000   1.373   0.376   2.750
   21        1.005   1.380   0.372   2.756
   22        1.017   1.360   0.369   2.747
   23        1.021   1.408   0.386   2.816
   24        1.002   1.369   0.367   2.739
   25        1.011   1.413   0.388   2.812
   26        1.002   1.319   0.351   2.671
   27        1.006   1.393   0.377   2.776
   28        1.009   1.401   0.381   2.791
   29        1.004   1.379   0.371   2.754
   30        1.005   1.386   0.374   2.765
   31        1.013   1.399   0.387   2.799
   32        1.007   1.394   0.378   2.778
   33        1.006   1.389   0.375   2.770
   34        1.038   1.418   0.422   2.878
   35        0.997   1.354   0.366   2.717
   36        1.009   1.402   0.380   2.790
   37        1.035   1.354   0.376   2.765
   38        1.026   1.413   0.388   2.827
   39        1.002   1.370   0.368   2.741
   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   2.784
   43        1.011   1.407   0.383   2.801
   44        1.006   1.390   0.376   2.772
   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   2.770
   48        1.005   1.385   0.373   2.763
   49        1.013   1.402   0.388   2.803
   50        1.006   1.391   0.376   2.773
   51        1.006   1.390   0.376   2.772
   52        1.009   1.396   0.386   2.790
   53        1.007   1.399   0.380   2.785
   54        1.006   1.392   0.376   2.775
   55        1.008   1.396   0.381   2.785
   56        1.001   1.319   0.352   2.672
   57        1.007   1.394   0.378   2.779
   58        1.006   1.392   0.377   2.775
   59        1.006   1.390   0.376   2.771
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.769
   62        1.006   1.391   0.376   2.774
   63        1.005   1.387   0.374   2.767
   64        1.010   1.407   0.382   2.800
   65        1.005   1.388   0.375   2.768
   66        1.005   1.386   0.374   2.764
   67        1.007   1.396   0.379   2.782
   68        1.006   1.394   0.377   2.777
   69        1.006   1.390   0.376   2.772
   70        1.010   1.406   0.382   2.798
   71        1.004   1.382   0.372   2.759
   72        1.005   1.385   0.373   2.763
   73        1.007   1.395   0.378   2.780
   74        1.004   1.377   0.370   2.750
   75        1.005   1.385   0.373   2.764
   76        1.003   1.378   0.371   2.753
   77        1.006   1.391   0.377   2.773
   78        1.006   1.390   0.376   2.772
   79        1.007   1.401   0.382   2.789
   80        1.006   1.403   0.384   2.793
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.763
   83        1.000   1.351   0.360   2.710
   84        1.009   1.402   0.381   2.792
   85        1.006   1.395   0.378   2.779
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.388   0.374   2.767
   89        1.006   1.393   0.377   2.777
   90        1.005   1.386   0.374   2.765
   91        1.006   1.391   0.376   2.773
   92        1.008   1.401   0.381   2.791
   93        1.006   1.391   0.376   2.773
   94        1.013   1.410   0.392   2.815
   95        1.011   1.406   0.393   2.811
   96        1.004   1.379   0.371   2.753
   97        1.001   1.316   0.352   2.669
   98        1.001   1.264   0.387   2.652
   99        1.003   1.379   0.373   2.756
  100        1.006   1.389   0.377   2.772
  101        1.018   1.398   0.385   2.802
  102        1.007   1.402   0.382   2.791
  103        1.006   1.393   0.377   2.777
  104        1.009   1.404   0.382   2.795
  105        1.005   1.380   0.371   2.757
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.772
  108        1.006   1.390   0.376   2.772
  109        1.011   1.396   0.385   2.792
  110        1.004   1.381   0.381   2.766
  111        1.005   1.385   0.373   2.763
  112        1.006   1.381   0.381   2.767
  113        1.008   1.361   0.373   2.742
  114        1.008   1.396   0.378   2.782
  115        1.004   1.380   0.373   2.758
  116        1.018   1.393   0.386   2.797
  117        1.007   1.401   0.381   2.790
  118        1.006   1.391   0.376   2.774
  119        1.007   1.393   0.377   2.778
  120        1.006   1.389   0.375   2.770
  121        1.005   1.386   0.374   2.764
  122        1.005   1.387   0.375   2.767
  123        1.005   1.387   0.374   2.766
  124        1.004   1.379   0.371   2.754
  125        1.005   1.389   0.376   2.771
  126        1.005   1.388   0.375   2.768
  127        1.005   1.387   0.374   2.766
  128        1.004   1.380   0.373   2.757
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.766
  131        1.008   1.400   0.382   2.790
  132        1.005   1.382   0.372   2.758
  133        1.006   1.394   0.377   2.778
  134        1.009   1.404   0.382   2.795
  135        1.005   1.382   0.372   2.758
  136        1.005   1.388   0.375   2.768
  137        1.008   1.405   0.382   2.795
  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        1.005   1.386   0.374   2.765
  142        1.006   1.389   0.375   2.769
  143        1.004   1.381   0.372   2.757
  144        1.006   1.390   0.376   2.772
  145        1.006   1.390   0.375   2.771
  146        1.008   1.399   0.379   2.786
  147        1.004   1.383   0.373   2.760
  148        1.005   1.384   0.373   2.762
  149        1.006   1.397   0.379   2.782
  150        1.005   1.386   0.374   2.765
  151        1.239   2.453   0.000   3.693
  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   2.449   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   2.446   0.000   3.685
  159        1.240   2.452   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   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        1.247   2.460   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   2.404   0.000   3.659
  174        1.241   2.464   0.000   3.705
  175        1.240   2.453   0.000   3.693
  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   2.456   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   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.695
  185        1.245   2.437   0.000   3.682
  186        1.240   2.442   0.000   3.683
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  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        1.239   2.451   0.000   3.691
  194        1.240   2.453   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.688
  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   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.688
  204        1.240   2.452   0.000   3.691
  205        1.239   2.451   0.000   3.690
  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   2.451   0.000   3.691
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.451   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   2.449   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   2.456   0.000   3.695
  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   3.690
  226        1.242   2.446   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   2.463   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   3.695
  233        1.240   2.455   0.000   3.695
  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   3.689
  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   3.690
  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   3.692
  244        1.258   2.422   0.000   3.680
  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   2.451   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   3.654
  252        1.239   2.452   0.000   3.691
  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        1.242   2.452   0.000   3.694
  257        1.239   2.452   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   2.424   0.000   3.676
  263        1.245   2.451   0.000   3.696
  264        1.239   2.455   0.000   3.695
  265        1.243   2.454   0.000   3.697
  266        1.252   2.402   0.000   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.460   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   3.692
  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   3.693
  275        1.239   2.452   0.000   3.691
  276        1.239   2.451   0.000   3.690
  277        1.239   2.454   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   3.694
  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   3.697
  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        1.239   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.690
  292        1.239   2.455   0.000   3.694
  293        1.239   2.454   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   3.688
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.240   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.178 575.579  56.507 969.265



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000  -0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1368: real time      0.1374
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8115: real time      1.8219
    FORCOR:  cpu time      1.1888: real time      1.1921
    FORHAR:  cpu time      0.0706: real time      0.0708
    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  =     -1811.84945051 eV

  energy  without entropy=    -1811.84945050  energy(sigma->0) =    -1811.84945051
 
 d Force = 0.6739453E-04[-0.782E-04, 0.213E-03]  d Energy = 0.1169100E-03-0.495E-04
 d Force = 0.2045376E-01[ 0.201E-01, 0.208E-01]  d Ewald  = 0.2045442E-01-0.666E-06


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


    POTLOK:  cpu time      1.1318: real time      1.1353


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.083801    0.028296
  FORCE total and by dimension    0.490104    0.066135
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.0974
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135849.34 KBytes
  max/ min on nodes  :       6984.95       4308.24

    ORTHCH:  cpu time      0.7208: real time      0.7258
     LOOP+:  cpu time     18.7418: real time     18.9067


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1440: real time      0.1452
    SETDIJ:  cpu time      0.9895: real time      0.9921
     EDDAV:  cpu time      5.9416: real time      5.9824
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.2176: real time      7.2627

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.3060259E-02  (-0.3173964E+00)
 number of electron    1199.9999915 magnetization       0.0000000
 augmentation part      -31.8346245 magnetization      -0.0000020

  free energy =  -0.181185241321E+04  energy without entropy=  -0.181185241321E+04


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1448: real time      0.1458
    SETDIJ:  cpu time      1.0035: real time      1.0062
    EDDIAG:  cpu time      0.7535: real time      0.7584
  RMM-DIIS:  cpu time      3.4769: real time      3.5014
    ORTHCH:  cpu time      0.1752: real time      0.1762
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1384: real time      0.1389
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6960: real time      5.7307

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3871267E-02  (-0.5158779E-02)
 number of electron    1199.9999915 magnetization       0.0000000
 augmentation part      -31.8347131 magnetization      -0.0000048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0178
  1.0178

  free energy =  -0.181185628448E+04  energy without entropy=  -0.181185628448E+04


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1444: real time      0.1455
    SETDIJ:  cpu time      0.9832: real time      0.9858
    EDDIAG:  cpu time      0.7475: real time      0.7524
  RMM-DIIS:  cpu time      3.6034: real time      3.6295
    ORTHCH:  cpu time      0.1615: real time      0.1625
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1601: real time      0.1671
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8041: real time      5.8469

 eigenvalue-minimisations  :  3531
 total energy-change (2. order) :-0.3126256E-03  (-0.7370025E-03)
 number of electron    1199.9999915 magnetization       0.0000000
 augmentation part      -31.8348317 magnetization      -0.0000056

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2715
  1.2715  1.2715

  free energy =  -0.181185659711E+04  energy without entropy=  -0.181185659710E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1462: real time      0.1472
    SETDIJ:  cpu time      0.9831: real time      0.9856
    EDDIAG:  cpu time      0.7536: real time      0.7586
  RMM-DIIS:  cpu time      3.0922: real time      3.1146
    ORTHCH:  cpu time      0.1776: real time      0.1787
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.1535: real time      5.1854

 eigenvalue-minimisations  :  3018
 total energy-change (2. order) : 0.1973841E-03  (-0.1109280E-03)
 number of electron    1199.9999915 magnetization       0.0000000
 augmentation part      -31.8348317 magnetization      -0.0000056

  free energy =  -0.181185639972E+04  energy without entropy=  -0.181185639972E+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   1.380   0.371   2.755
    3        1.006   1.390   0.376   2.771
    4        1.007   1.400   0.381   2.788
    5        1.007   1.392   0.376   2.775
    6        1.007   1.394   0.378   2.778
    7        1.007   1.397   0.379   2.784
    8        1.007   1.395   0.378   2.780
    9        1.006   1.393   0.377   2.777
   10        1.008   1.398   0.379   2.785
   11        1.004   1.381   0.372   2.757
   12        1.005   1.387   0.374   2.766
   13        1.009   1.401   0.380   2.790
   14        1.005   1.386   0.374   2.764
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.765
   18        1.007   1.395   0.378   2.780
   19        1.043   1.409   0.399   2.850
   20        1.000   1.374   0.377   2.751
   21        1.005   1.382   0.372   2.759
   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   1.414   0.388   2.813
   26        1.002   1.321   0.352   2.675
   27        1.007   1.394   0.378   2.779
   28        1.009   1.402   0.382   2.793
   29        1.004   1.380   0.371   2.755
   30        1.005   1.386   0.374   2.766
   31        1.013   1.399   0.387   2.799
   32        1.007   1.395   0.378   2.780
   33        1.006   1.390   0.376   2.772
   34        1.038   1.420   0.424   2.882
   35        0.997   1.352   0.365   2.714
   36        1.009   1.402   0.380   2.791
   37        1.035   1.354   0.376   2.764
   38        1.026   1.411   0.387   2.825
   39        1.002   1.371   0.369   2.742
   40        1.012   1.414   0.387   2.812
   41        1.009   1.376   0.368   2.753
   42        1.007   1.399   0.380   2.786
   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   2.767
   46        1.005   1.383   0.373   2.761
   47        1.005   1.388   0.375   2.767
   48        1.005   1.385   0.373   2.764
   49        1.013   1.402   0.388   2.803
   50        1.006   1.390   0.376   2.772
   51        1.006   1.390   0.375   2.771
   52        1.009   1.398   0.386   2.793
   53        1.007   1.399   0.380   2.785
   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   1.394   0.377   2.778
   58        1.006   1.391   0.377   2.773
   59        1.006   1.389   0.375   2.771
   60        1.005   1.387   0.374   2.767
   61        1.005   1.387   0.374   2.767
   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   2.801
   65        1.006   1.391   0.376   2.772
   66        1.005   1.385   0.373   2.762
   67        1.007   1.395   0.378   2.780
   68        1.006   1.394   0.378   2.778
   69        1.005   1.388   0.375   2.769
   70        1.010   1.405   0.382   2.797
   71        1.005   1.383   0.373   2.760
   72        1.005   1.384   0.373   2.762
   73        1.007   1.397   0.379   2.783
   74        1.004   1.377   0.370   2.751
   75        1.005   1.386   0.374   2.765
   76        1.003   1.379   0.371   2.753
   77        1.005   1.390   0.377   2.772
   78        1.006   1.389   0.375   2.770
   79        1.007   1.399   0.381   2.787
   80        1.006   1.403   0.384   2.793
   81        1.005   1.384   0.373   2.762
   82        1.005   1.386   0.375   2.766
   83        1.000   1.351   0.360   2.710
   84        1.009   1.402   0.381   2.792
   85        1.007   1.395   0.378   2.780
   86        1.008   1.399   0.380   2.787
   87        1.005   1.380   0.371   2.756
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.776
   90        1.005   1.387   0.374   2.766
   91        1.006   1.390   0.376   2.772
   92        1.008   1.400   0.380   2.788
   93        1.006   1.390   0.376   2.772
   94        1.013   1.409   0.391   2.813
   95        1.011   1.406   0.393   2.811
   96        1.004   1.380   0.371   2.756
   97        1.001   1.314   0.352   2.667
   98        1.001   1.264   0.387   2.652
   99        1.003   1.380   0.374   2.758
  100        1.007   1.390   0.377   2.774
  101        1.018   1.396   0.384   2.798
  102        1.007   1.400   0.381   2.788
  103        1.006   1.393   0.377   2.776
  104        1.009   1.403   0.382   2.794
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.771
  108        1.006   1.390   0.375   2.771
  109        1.011   1.394   0.385   2.789
  110        1.004   1.381   0.381   2.766
  111        1.005   1.386   0.374   2.765
  112        1.005   1.379   0.379   2.763
  113        1.008   1.360   0.373   2.740
  114        1.008   1.397   0.379   2.783
  115        1.004   1.380   0.373   2.757
  116        1.018   1.396   0.387   2.801
  117        1.008   1.403   0.382   2.792
  118        1.006   1.392   0.377   2.775
  119        1.007   1.392   0.377   2.776
  120        1.006   1.388   0.374   2.769
  121        1.005   1.387   0.374   2.767
  122        1.005   1.387   0.375   2.767
  123        1.005   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.758
  125        1.005   1.388   0.375   2.768
  126        1.005   1.388   0.375   2.768
  127        1.005   1.387   0.374   2.767
  128        1.004   1.380   0.372   2.756
  129        1.007   1.395   0.378   2.780
  130        1.005   1.384   0.373   2.762
  131        1.008   1.400   0.381   2.789
  132        1.005   1.381   0.371   2.757
  133        1.006   1.394   0.378   2.778
  134        1.009   1.404   0.383   2.795
  135        1.005   1.380   0.371   2.756
  136        1.005   1.389   0.375   2.770
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.382   0.373   2.760
  141        1.005   1.387   0.374   2.767
  142        1.005   1.387   0.375   2.767
  143        1.004   1.380   0.371   2.755
  144        1.006   1.391   0.376   2.773
  145        1.006   1.390   0.375   2.771
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.761
  148        1.005   1.385   0.373   2.763
  149        1.006   1.396   0.379   2.782
  150        1.005   1.386   0.374   2.765
  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   2.455   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   3.691
  160        1.239   2.452   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   3.694
  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   3.684
  170        1.247   2.460   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   2.403   0.000   3.658
  174        1.241   2.464   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.461   0.000   3.704
  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   3.696
  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        1.245   2.438   0.000   3.683
  186        1.240   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.242   2.465   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   2.451   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   3.690
  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   3.690
  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   2.461   0.000   3.704
  207        1.240   2.442   0.000   3.682
  208        1.239   2.451   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   3.691
  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   3.692
  218        1.239   2.449   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   3.689
  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   2.451   0.000   3.690
  228        1.239   2.453   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   2.453   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   3.689
  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   3.690
  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   2.409   0.000   3.660
  248        1.247   2.450   0.000   3.697
  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   2.459   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   2.423   0.000   3.676
  263        1.245   2.452   0.000   3.696
  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   3.654
  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   2.452   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   2.452   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   2.453   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   3.694
  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        1.240   2.448   0.000   3.688
  286        1.239   2.455   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   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.454   0.000   3.694
  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   3.688
  297        1.239   2.450   0.000   3.690
  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        337.179 575.590  56.511 969.280



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1641: real time      0.1648
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8199: real time      1.8306
    FORCOR:  cpu time      1.1982: real time      1.2018
    FORHAR:  cpu time      0.0703: 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  =     -1811.85639972 eV

  energy  without entropy=    -1811.85639972  energy(sigma->0) =    -1811.85639972
 
 d Force = 0.6855278E-02[ 0.729E-03, 0.130E-01]  d Energy = 0.6949211E-02-0.939E-04
 d Force =-0.2399525E+00[-0.257E+00,-0.223E+00]  d Ewald  =-0.2399603E+00 0.777E-05


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


    POTLOK:  cpu time      1.1366: real time      1.1399


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.052267    0.019707
  FORCE total and by dimension    0.341332    0.043674
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.006949  1 .order   -0.006855   -0.012981   -0.000729
  (g-gl).g = 0.117E-01      g.g   = 0.116E-01  gl.gl    = 0.213E-01
 g(Force)  = 0.116E-01   g(Stress)= 0.000E+00 ortho     =-0.694E-03
 gamma     =   0.54621
 trial     =   1.15812
 opt step  =   1.22706  (harmonic =   1.22706) maximal distance =0.00580032
 next E    = -1811.856327   (d E  =  -0.00688)


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


    WAVPRE:  cpu time      0.0610: real time      0.0919
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135849.60 KBytes
  max/ min on nodes  :       6985.07       4308.24

    ORTHCH:  cpu time      0.7221: real time      0.7270
     LOOP+:  cpu time     29.1473: real time     29.3597


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1443: real time      0.1454
    SETDIJ:  cpu time      0.9875: real time      0.9902
     EDDAV:  cpu time      6.7246: real time      6.7727
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1392: real time      0.1398
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.9991: real time      8.0518

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) : 0.2129668E-03  (-0.1032818E-02)
 number of electron    1199.9999914 magnetization      -0.0000000
 augmentation part      -31.8348318 magnetization      -0.0000020

  free energy =  -0.181185638414E+04  energy without entropy=  -0.181185638414E+04


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1447: real time      0.1689
    SETDIJ:  cpu time      0.9646: real time      0.9883
    EDDIAG:  cpu time      0.7548: real time      0.7598
  RMM-DIIS:  cpu time      2.6166: real time      2.6340
    ORTHCH:  cpu time      0.1711: real time      0.1721
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.6543: real time      4.7255

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.1980025E-04  (-0.2645101E-04)
 number of electron    1199.9999914 magnetization      -0.0000000
 augmentation part      -31.8348318 magnetization      -0.0000020

  free energy =  -0.181185640394E+04  energy without entropy=  -0.181185640394E+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   1.380   0.371   2.755
    3        1.006   1.390   0.376   2.771
    4        1.007   1.400   0.381   2.789
    5        1.007   1.392   0.376   2.775
    6        1.007   1.394   0.378   2.778
    7        1.007   1.397   0.379   2.784
    8        1.007   1.395   0.378   2.780
    9        1.006   1.393   0.377   2.777
   10        1.008   1.398   0.379   2.785
   11        1.004   1.381   0.372   2.757
   12        1.005   1.387   0.374   2.766
   13        1.009   1.401   0.380   2.790
   14        1.005   1.386   0.374   2.764
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.765
   18        1.007   1.395   0.378   2.780
   19        1.043   1.409   0.399   2.851
   20        1.000   1.374   0.377   2.751
   21        1.005   1.382   0.372   2.759
   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   1.414   0.388   2.813
   26        1.002   1.321   0.352   2.675
   27        1.007   1.394   0.378   2.779
   28        1.009   1.402   0.382   2.793
   29        1.004   1.380   0.371   2.756
   30        1.005   1.386   0.374   2.766
   31        1.013   1.399   0.387   2.799
   32        1.007   1.395   0.378   2.780
   33        1.006   1.390   0.376   2.772
   34        1.038   1.421   0.424   2.883
   35        0.997   1.352   0.365   2.714
   36        1.009   1.402   0.380   2.791
   37        1.035   1.354   0.376   2.764
   38        1.026   1.411   0.387   2.824
   39        1.002   1.371   0.369   2.742
   40        1.012   1.414   0.387   2.812
   41        1.009   1.376   0.368   2.753
   42        1.007   1.399   0.380   2.786
   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   1.387   0.375   2.767
   48        1.005   1.385   0.373   2.764
   49        1.013   1.402   0.388   2.803
   50        1.006   1.390   0.376   2.772
   51        1.006   1.390   0.375   2.771
   52        1.009   1.398   0.387   2.794
   53        1.007   1.399   0.380   2.785
   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   1.394   0.377   2.778
   58        1.006   1.391   0.377   2.773
   59        1.006   1.389   0.375   2.771
   60        1.005   1.387   0.374   2.767
   61        1.005   1.387   0.374   2.767
   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   2.801
   65        1.006   1.391   0.376   2.773
   66        1.005   1.385   0.373   2.762
   67        1.007   1.395   0.378   2.780
   68        1.006   1.394   0.378   2.778
   69        1.005   1.388   0.375   2.768
   70        1.010   1.405   0.382   2.797
   71        1.005   1.383   0.373   2.760
   72        1.005   1.384   0.373   2.762
   73        1.007   1.397   0.379   2.783
   74        1.004   1.377   0.370   2.751
   75        1.005   1.386   0.374   2.765
   76        1.003   1.379   0.371   2.753
   77        1.005   1.390   0.377   2.772
   78        1.006   1.389   0.375   2.770
   79        1.007   1.399   0.381   2.787
   80        1.006   1.403   0.384   2.793
   81        1.005   1.384   0.373   2.762
   82        1.005   1.386   0.375   2.766
   83        1.000   1.351   0.360   2.710
   84        1.009   1.402   0.381   2.792
   85        1.007   1.395   0.378   2.780
   86        1.008   1.399   0.380   2.787
   87        1.005   1.380   0.371   2.756
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.776
   90        1.005   1.387   0.374   2.766
   91        1.006   1.390   0.376   2.772
   92        1.008   1.400   0.380   2.788
   93        1.006   1.390   0.376   2.772
   94        1.013   1.409   0.391   2.813
   95        1.012   1.406   0.393   2.811
   96        1.004   1.380   0.371   2.756
   97        1.001   1.314   0.351   2.667
   98        1.001   1.264   0.387   2.652
   99        1.003   1.380   0.374   2.758
  100        1.007   1.390   0.377   2.774
  101        1.018   1.396   0.384   2.797
  102        1.007   1.400   0.380   2.787
  103        1.006   1.393   0.377   2.776
  104        1.009   1.403   0.382   2.794
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.371   2.755
  107        1.006   1.389   0.376   2.771
  108        1.006   1.390   0.375   2.771
  109        1.011   1.394   0.384   2.789
  110        1.004   1.381   0.381   2.766
  111        1.005   1.386   0.374   2.765
  112        1.005   1.379   0.379   2.763
  113        1.008   1.360   0.373   2.740
  114        1.008   1.397   0.379   2.783
  115        1.004   1.380   0.373   2.757
  116        1.018   1.396   0.387   2.801
  117        1.008   1.403   0.382   2.792
  118        1.006   1.392   0.377   2.775
  119        1.007   1.392   0.377   2.776
  120        1.006   1.388   0.374   2.769
  121        1.005   1.387   0.374   2.767
  122        1.005   1.387   0.375   2.767
  123        1.005   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.758
  125        1.005   1.388   0.375   2.768
  126        1.005   1.388   0.375   2.768
  127        1.005   1.387   0.374   2.767
  128        1.004   1.380   0.372   2.756
  129        1.007   1.395   0.378   2.780
  130        1.005   1.384   0.373   2.762
  131        1.008   1.400   0.381   2.789
  132        1.005   1.381   0.371   2.756
  133        1.006   1.394   0.378   2.778
  134        1.009   1.404   0.383   2.796
  135        1.005   1.380   0.371   2.756
  136        1.005   1.389   0.375   2.770
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.373   2.763
  139        1.006   1.389   0.375   2.770
  140        1.005   1.382   0.373   2.759
  141        1.006   1.387   0.374   2.767
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.755
  144        1.006   1.391   0.376   2.773
  145        1.006   1.390   0.375   2.771
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.761
  148        1.005   1.385   0.373   2.763
  149        1.006   1.396   0.379   2.782
  150        1.005   1.386   0.374   2.765
  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   2.455   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        1.239   2.451   0.000   3.691
  160        1.239   2.452   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   3.693
  165        1.239   2.450   0.000   3.690
  166        1.240   2.453   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   2.442   0.000   3.684
  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   2.403   0.000   3.658
  174        1.241   2.464   0.000   3.706
  175        1.239   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  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   3.696
  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        1.245   2.438   0.000   3.683
  186        1.240   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.406   0.000   3.662
  189        1.242   2.465   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   2.450   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   2.450   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   2.451   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   2.451   0.000   3.691
  206        1.243   2.461   0.000   3.704
  207        1.240   2.442   0.000   3.682
  208        1.239   2.451   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   3.691
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.691
  214        1.239   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   3.692
  218        1.239   2.449   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   3.689
  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   2.451   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   2.453   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   3.689
  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   3.690
  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   2.424   0.000   3.681
  245        1.243   2.445   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   3.697
  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   2.453   0.000   3.692
  253        1.239   2.459   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   2.423   0.000   3.676
  263        1.245   2.452   0.000   3.696
  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   3.654
  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   2.452   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   2.452   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   2.453   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   3.694
  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        1.240   2.448   0.000   3.688
  286        1.239   2.455   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   3.695
  290        1.239   2.452   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   3.688
  297        1.239   2.450   0.000   3.690
  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        337.179 575.591  56.511 969.281



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000  -0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000   0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1339: real time      0.1345
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8468: real time      1.8583
    FORCOR:  cpu time      1.1921: real time      1.1956
    FORHAR:  cpu time      0.0707: real time      0.0710
    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  =     -1811.85640394 eV

  energy  without entropy=    -1811.85640394  energy(sigma->0) =    -1811.85640394
 
 d Force = 0.4758600E-05[-0.339E-04, 0.434E-04]  d Energy = 0.4217516E-05 0.541E-06
 d Force =-0.1535701E-01[-0.154E-01,-0.153E-01]  d Ewald  =-0.1535715E-01 0.142E-06


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


    POTLOK:  cpu time      1.1366: real time      1.1399


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.054089    0.021367
  FORCE total and by dimension    0.370080    0.047267
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0606: real time      0.0937
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135856.56 KBytes
  max/ min on nodes  :       6983.34       4307.77

    ORTHCH:  cpu time      0.7303: real time      0.7351
     LOOP+:  cpu time     17.9230: real time     18.1177


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1441: real time      0.1451
    SETDIJ:  cpu time      0.9873: real time      0.9899
     EDDAV:  cpu time      6.1354: real time      6.1773
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1406: real time      0.1413
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.4108: real time      7.4571

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.2003837E-02  (-0.2073042E+00)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8350497 magnetization       0.0000041

  free energy =  -0.181185838798E+04  energy without entropy=  -0.181185838797E+04


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1718
    SETDIJ:  cpu time      1.0003: real time      1.0029
    EDDIAG:  cpu time      0.7533: real time      0.7582
  RMM-DIIS:  cpu time      3.4446: real time      3.4689
    ORTHCH:  cpu time      0.1593: real time      0.1602
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1398: real time      0.1404
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6493: real time      5.7061

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2546205E-02  (-0.3226768E-02)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8349918 magnetization       0.0000030

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0071
  1.0071

  free energy =  -0.181186093418E+04  energy without entropy=  -0.181186093418E+04


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1448: real time      0.1458
    SETDIJ:  cpu time      0.9882: real time      0.9907
    EDDIAG:  cpu time      0.7458: real time      0.7507
  RMM-DIIS:  cpu time      3.6268: real time      3.6529
    ORTHCH:  cpu time      0.1642: real time      0.1652
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8120: real time      5.8482

 eigenvalue-minimisations  :  3564
 total energy-change (2. order) :-0.2644985E-03  (-0.4736098E-03)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8351645 magnetization       0.0000024

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2302
  1.2302  1.2302

  free energy =  -0.181186119868E+04  energy without entropy=  -0.181186119868E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1445: real time      0.1455
    SETDIJ:  cpu time      0.9889: real time      0.9914
    EDDIAG:  cpu time      0.8816: real time      0.8868
  RMM-DIIS:  cpu time      2.6591: real time      2.6783
    ORTHCH:  cpu time      0.1596: real time      0.1606
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.8347: real time      4.8636

 eigenvalue-minimisations  :  2486
 total energy-change (2. order) : 0.1070040E-03  (-0.6206119E-04)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8351645 magnetization       0.0000024

  free energy =  -0.181186109168E+04  energy without entropy=  -0.181186109167E+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   1.380   0.371   2.755
    3        1.006   1.390   0.376   2.772
    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        1.007   1.397   0.379   2.783
    8        1.007   1.394   0.377   2.778
    9        1.006   1.393   0.377   2.776
   10        1.008   1.399   0.380   2.786
   11        1.004   1.381   0.371   2.757
   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   0.374   2.765
   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   2.779
   19        1.043   1.407   0.398   2.848
   20        1.000   1.374   0.377   2.751
   21        1.005   1.382   0.373   2.760
   22        1.018   1.363   0.371   2.751
   23        1.021   1.410   0.387   2.819
   24        1.002   1.370   0.367   2.739
   25        1.011   1.414   0.388   2.813
   26        1.002   1.322   0.353   2.677
   27        1.007   1.394   0.378   2.779
   28        1.009   1.402   0.382   2.793
   29        1.005   1.381   0.372   2.758
   30        1.005   1.386   0.374   2.766
   31        1.012   1.398   0.387   2.797
   32        1.007   1.396   0.378   2.781
   33        1.006   1.392   0.376   2.774
   34        1.039   1.422   0.424   2.884
   35        0.997   1.351   0.364   2.712
   36        1.009   1.403   0.380   2.792
   37        1.035   1.354   0.376   2.766
   38        1.026   1.412   0.387   2.825
   39        1.002   1.371   0.368   2.741
   40        1.012   1.413   0.386   2.811
   41        1.009   1.377   0.369   2.754
   42        1.007   1.398   0.379   2.784
   43        1.011   1.407   0.383   2.801
   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   2.765
   49        1.013   1.403   0.389   2.805
   50        1.006   1.392   0.377   2.774
   51        1.006   1.390   0.375   2.771
   52        1.009   1.399   0.387   2.795
   53        1.008   1.400   0.380   2.788
   54        1.007   1.394   0.378   2.779
   55        1.008   1.396   0.380   2.784
   56        1.001   1.320   0.352   2.673
   57        1.007   1.392   0.377   2.775
   58        1.005   1.390   0.376   2.771
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.767
   61        1.005   1.388   0.375   2.768
   62        1.006   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.766
   64        1.011   1.408   0.383   2.802
   65        1.006   1.392   0.377   2.774
   66        1.005   1.385   0.373   2.763
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.777
   69        1.005   1.387   0.374   2.767
   70        1.010   1.405   0.382   2.797
   71        1.004   1.382   0.372   2.759
   72        1.005   1.385   0.373   2.763
   73        1.007   1.397   0.379   2.783
   74        1.004   1.377   0.370   2.751
   75        1.005   1.387   0.374   2.767
   76        1.004   1.380   0.371   2.755
   77        1.005   1.389   0.376   2.771
   78        1.006   1.389   0.375   2.770
   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   2.762
   82        1.005   1.385   0.375   2.765
   83        0.999   1.349   0.359   2.708
   84        1.009   1.402   0.381   2.791
   85        1.006   1.394   0.378   2.779
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.371   2.755
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.776
   90        1.005   1.387   0.374   2.767
   91        1.006   1.389   0.375   2.770
   92        1.008   1.400   0.381   2.789
   93        1.006   1.390   0.376   2.772
   94        1.013   1.409   0.391   2.813
   95        1.011   1.405   0.393   2.809
   96        1.004   1.380   0.371   2.755
   97        1.001   1.315   0.352   2.668
   98        1.002   1.264   0.386   2.652
   99        1.003   1.381   0.374   2.758
  100        1.006   1.390   0.377   2.773
  101        1.018   1.394   0.383   2.795
  102        1.007   1.399   0.380   2.786
  103        1.006   1.393   0.377   2.776
  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   1.388   0.376   2.769
  108        1.006   1.389   0.375   2.771
  109        1.010   1.393   0.384   2.787
  110        1.005   1.382   0.381   2.768
  111        1.005   1.386   0.374   2.764
  112        1.005   1.379   0.379   2.764
  113        1.008   1.360   0.373   2.740
  114        1.008   1.398   0.379   2.785
  115        1.004   1.381   0.373   2.759
  116        1.018   1.395   0.387   2.800
  117        1.008   1.403   0.382   2.793
  118        1.006   1.392   0.377   2.774
  119        1.007   1.392   0.376   2.775
  120        1.006   1.388   0.374   2.768
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.375   2.767
  123        1.006   1.388   0.375   2.769
  124        1.005   1.383   0.373   2.760
  125        1.005   1.387   0.375   2.767
  126        1.005   1.388   0.375   2.768
  127        1.005   1.388   0.375   2.769
  128        1.004   1.378   0.372   2.754
  129        1.007   1.395   0.378   2.779
  130        1.005   1.385   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   1.392   0.377   2.775
  134        1.009   1.404   0.383   2.796
  135        1.004   1.379   0.371   2.755
  136        1.005   1.389   0.375   2.770
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.005   1.389   0.375   2.769
  140        1.005   1.383   0.373   2.760
  141        1.006   1.389   0.375   2.770
  142        1.005   1.387   0.374   2.766
  143        1.004   1.379   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.770
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.761
  148        1.005   1.386   0.374   2.764
  149        1.006   1.396   0.378   2.780
  150        1.005   1.386   0.374   2.765
  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   2.452   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   2.454   0.000   3.693
  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   2.442   0.000   3.684
  170        1.247   2.460   0.000   3.706
  171        1.240   2.448   0.000   3.687
  172        1.241   2.443   0.000   3.684
  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   3.683
  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   2.450   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   2.454   0.000   3.694
  185        1.245   2.438   0.000   3.683
  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        1.242   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   2.451   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   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.451   0.000   3.691
  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   2.451   0.000   3.691
  206        1.243   2.461   0.000   3.704
  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   2.451   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   3.692
  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   3.688
  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   3.689
  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   2.447   0.000   3.689
  227        1.239   2.451   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   2.449   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   2.450   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   3.692
  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   2.409   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   2.453   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.689
  256        1.242   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   2.434   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   3.675
  263        1.245   2.451   0.000   3.696
  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   3.655
  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   2.452   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   2.453   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   2.452   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   3.685
  285        1.240   2.448   0.000   3.688
  286        1.239   2.455   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   3.695
  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   2.451   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   2.450   0.000   3.690
  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        337.181 575.593  56.511 969.285



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000   0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1376: real time      0.1383
    FORLOC:  cpu time      0.0620: real time      0.0625
    FORNL :  cpu time      1.8188: real time      1.8290
    FORCOR:  cpu time      1.2052: real time      1.2086
    FORHAR:  cpu time      0.0714: real time      0.0717
    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  =     -1811.86109168 eV

  energy  without entropy=    -1811.86109167  energy(sigma->0) =    -1811.86109167
 
 d Force = 0.4657197E-02[ 0.192E-02, 0.739E-02]  d Energy = 0.4687737E-02-0.305E-04
 d Force =-0.3871978E-01[-0.436E-01,-0.338E-01]  d Ewald  =-0.3872302E-01 0.324E-05


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


    POTLOK:  cpu time      1.1359: real time      1.1396


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.038681    0.015432
  FORCE total and by dimension    0.267290    0.034639
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.004688  1 .order   -0.004657   -0.007394   -0.001920
  (g-gl).g = 0.701E-02      g.g   = 0.661E-02  gl.gl    = 0.116E-01
 g(Force)  = 0.661E-02   g(Stress)= 0.000E+00 ortho     =-0.492E-03
 gamma     =   0.60496
 trial     =   1.17190
 opt step  =   1.58289  (harmonic =   1.58289) maximal distance =0.00448019
 next E    = -1811.861398   (d E  =  -0.00499)


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


    WAVPRE:  cpu time      0.0611: real time      0.0668
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135858.18 KBytes
  max/ min on nodes  :       6983.65       4308.80

    ORTHCH:  cpu time      0.7262: real time      0.7309
     LOOP+:  cpu time     28.9667: real time     29.1873


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1452: real time      0.1462
    SETDIJ:  cpu time      0.9897: real time      0.9923
     EDDAV:  cpu time      6.4105: real time      6.4542
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.6875: real time      7.7356

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.1747276E-03  (-0.2501064E-01)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8356768 magnetization       0.0000030

  free energy =  -0.181186102395E+04  energy without entropy=  -0.181186102395E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1469
    SETDIJ:  cpu time      0.9944: real time      0.9971
    EDDIAG:  cpu time      0.7517: real time      0.7566
  RMM-DIIS:  cpu time      3.4353: real time      3.4674
    ORTHCH:  cpu time      0.1589: real time      0.1598
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1384: real time      0.1390
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6284: real time      5.6706

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3073771E-03  (-0.3869184E-03)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8356259 magnetization       0.0000020

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  1.0199

  free energy =  -0.181186133133E+04  energy without entropy=  -0.181186133132E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1571: real time      0.1606
    SETDIJ:  cpu time      0.9904: real time      0.9930
    EDDIAG:  cpu time      0.7461: real time      0.7509
  RMM-DIIS:  cpu time      2.6588: real time      2.6778
    ORTHCH:  cpu time      0.1592: real time      0.1602
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.7123: real time      4.7432

 eigenvalue-minimisations  :  2501
 total energy-change (2. order) :-0.3844027E-04  (-0.5940802E-04)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8356259 magnetization       0.0000020

  free energy =  -0.181186136977E+04  energy without entropy=  -0.181186136976E+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   1.400   0.381   2.788
    5        1.007   1.392   0.376   2.775
    6        1.007   1.395   0.378   2.779
    7        1.007   1.396   0.379   2.782
    8        1.007   1.394   0.377   2.777
    9        1.006   1.393   0.377   2.776
   10        1.008   1.399   0.380   2.786
   11        1.004   1.381   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   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.012   1.406   0.389   2.808
   17        1.005   1.387   0.374   2.766
   18        1.007   1.394   0.378   2.779
   19        1.043   1.407   0.398   2.847
   20        1.000   1.374   0.377   2.750
   21        1.005   1.382   0.373   2.760
   22        1.018   1.364   0.371   2.752
   23        1.021   1.411   0.387   2.819
   24        1.002   1.370   0.367   2.739
   25        1.011   1.414   0.388   2.813
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.378   2.779
   28        1.009   1.402   0.382   2.793
   29        1.005   1.381   0.372   2.758
   30        1.005   1.387   0.374   2.766
   31        1.012   1.398   0.387   2.797
   32        1.007   1.396   0.379   2.781
   33        1.006   1.392   0.377   2.775
   34        1.039   1.422   0.424   2.885
   35        0.997   1.350   0.364   2.711
   36        1.009   1.403   0.380   2.792
   37        1.036   1.355   0.376   2.766
   38        1.026   1.412   0.387   2.825
   39        1.002   1.370   0.368   2.741
   40        1.012   1.412   0.386   2.810
   41        1.009   1.377   0.369   2.755
   42        1.007   1.398   0.379   2.784
   43        1.011   1.407   0.383   2.801
   44        1.007   1.393   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   2.765
   49        1.013   1.404   0.389   2.806
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.375   2.771
   52        1.009   1.399   0.387   2.795
   53        1.008   1.400   0.380   2.788
   54        1.007   1.395   0.378   2.779
   55        1.008   1.395   0.380   2.783
   56        1.001   1.320   0.352   2.673
   57        1.006   1.392   0.376   2.774
   58        1.005   1.389   0.376   2.770
   59        1.006   1.389   0.375   2.769
   60        1.005   1.387   0.374   2.767
   61        1.005   1.388   0.375   2.769
   62        1.006   1.390   0.375   2.771
   63        1.005   1.387   0.374   2.766
   64        1.011   1.408   0.383   2.802
   65        1.006   1.392   0.377   2.775
   66        1.005   1.385   0.373   2.764
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.777
   69        1.005   1.387   0.374   2.767
   70        1.010   1.405   0.382   2.797
   71        1.004   1.382   0.372   2.759
   72        1.005   1.385   0.373   2.764
   73        1.007   1.397   0.379   2.783
   74        1.004   1.377   0.370   2.751
   75        1.005   1.388   0.375   2.768
   76        1.004   1.380   0.371   2.755
   77        1.005   1.389   0.376   2.770
   78        1.006   1.389   0.375   2.770
   79        1.007   1.400   0.381   2.788
   80        1.006   1.405   0.385   2.796
   81        1.005   1.384   0.373   2.762
   82        1.005   1.385   0.375   2.765
   83        0.999   1.349   0.359   2.707
   84        1.008   1.401   0.381   2.790
   85        1.006   1.394   0.378   2.778
   86        1.008   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   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.767
   91        1.005   1.389   0.375   2.770
   92        1.008   1.401   0.381   2.790
   93        1.006   1.390   0.376   2.772
   94        1.013   1.409   0.391   2.813
   95        1.011   1.405   0.392   2.808
   96        1.004   1.379   0.371   2.755
   97        1.001   1.315   0.352   2.668
   98        1.002   1.264   0.386   2.652
   99        1.003   1.381   0.374   2.758
  100        1.006   1.389   0.377   2.773
  101        1.018   1.394   0.383   2.794
  102        1.007   1.399   0.380   2.786
  103        1.006   1.393   0.377   2.776
  104        1.009   1.404   0.382   2.795
  105        1.005   1.383   0.373   2.760
  106        1.004   1.380   0.371   2.755
  107        1.006   1.388   0.375   2.769
  108        1.006   1.389   0.375   2.770
  109        1.010   1.392   0.384   2.786
  110        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.374   2.764
  112        1.006   1.379   0.379   2.764
  113        1.008   1.360   0.373   2.740
  114        1.008   1.399   0.379   2.786
  115        1.005   1.382   0.373   2.759
  116        1.018   1.395   0.387   2.800
  117        1.008   1.403   0.382   2.793
  118        1.006   1.392   0.377   2.774
  119        1.007   1.392   0.376   2.775
  120        1.006   1.388   0.374   2.768
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.375   2.767
  123        1.006   1.388   0.375   2.769
  124        1.005   1.383   0.373   2.760
  125        1.005   1.387   0.375   2.767
  126        1.005   1.388   0.375   2.768
  127        1.005   1.389   0.375   2.769
  128        1.004   1.378   0.371   2.753
  129        1.007   1.394   0.378   2.779
  130        1.005   1.385   0.374   2.763
  131        1.008   1.403   0.382   2.793
  132        1.005   1.380   0.371   2.756
  133        1.006   1.392   0.377   2.774
  134        1.009   1.405   0.383   2.796
  135        1.004   1.379   0.371   2.754
  136        1.005   1.389   0.375   2.770
  137        1.008   1.402   0.381   2.791
  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   1.387   0.374   2.766
  143        1.004   1.379   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.770
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.761
  148        1.005   1.386   0.374   2.765
  149        1.006   1.395   0.378   2.780
  150        1.005   1.386   0.374   2.765
  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   3.689
  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   3.684
  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   3.695
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   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   2.454   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   2.442   0.000   3.684
  170        1.247   2.460   0.000   3.706
  171        1.240   2.448   0.000   3.688
  172        1.241   2.443   0.000   3.684
  173        1.255   2.403   0.000   3.658
  174        1.241   2.465   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   2.452   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   2.450   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   2.454   0.000   3.694
  185        1.245   2.438   0.000   3.683
  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        1.242   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   2.451   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   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.451   0.000   3.691
  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   2.451   0.000   3.691
  206        1.243   2.461   0.000   3.704
  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   2.451   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   3.689
  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   2.452   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   2.453   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   3.689
  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   3.705
  230        1.239   2.449   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   2.456   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   2.450   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   3.692
  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   3.660
  248        1.247   2.450   0.000   3.698
  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   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.689
  256        1.242   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   2.434   0.000   3.680
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.254   2.421   0.000   3.675
  263        1.245   2.451   0.000   3.696
  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   3.655
  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   2.452   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   2.453   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   2.452   0.000   3.694
  281        1.240   2.448   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   2.445   0.000   3.685
  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        1.239   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   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.694
  296        1.239   2.450   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   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.181 575.594  56.511 969.287



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000   0.000  -0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000   0.000
  131       -0.000   0.000  -0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1364: real time      0.1370
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8228: real time      1.8330
    FORCOR:  cpu time      1.1955: real time      1.2027
    FORHAR:  cpu time      0.0811: real time      0.0819
    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  =     -1811.86136977 eV

  energy  without entropy=    -1811.86136976  energy(sigma->0) =    -1811.86136977
 
 d Force = 0.2351905E-03[-0.203E-03, 0.673E-03]  d Energy = 0.2780937E-03-0.429E-04
 d Force =-0.1590938E-01[-0.165E-01,-0.153E-01]  d Ewald  =-0.1590863E-01-0.746E-06


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


    POTLOK:  cpu time      1.1343: real time      1.1380


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.047518    0.019359
  FORCE total and by dimension    0.335302    0.044858
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0610: real time      0.0672
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135866.35 KBytes
  max/ min on nodes  :       6986.07       4308.60

    ORTHCH:  cpu time      0.7682: real time      0.7725
     LOOP+:  cpu time     23.3288: real time     23.4860


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1444: real time      0.1456
    SETDIJ:  cpu time      0.9895: real time      0.9921
     EDDAV:  cpu time      6.0370: real time      6.0879
       DOS:  cpu time      0.0007: real time      0.0148
    CHARGE:  cpu time      0.1360: real time      0.1366
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.3105: real time      7.3797

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.7470362E-03  (-0.2056647E+00)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8357569 magnetization       0.0000001

  free energy =  -0.181186207837E+04  energy without entropy=  -0.181186207836E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1696: real time      0.1708
    SETDIJ:  cpu time      0.9818: real time      0.9844
    EDDIAG:  cpu time      0.8310: real time      0.8362
  RMM-DIIS:  cpu time      3.4424: real time      3.4664
    ORTHCH:  cpu time      0.1595: real time      0.1604
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1402: real time      0.1408
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7280: real time      5.7626

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2472488E-02  (-0.3217732E-02)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8357986 magnetization      -0.0000011

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

  free energy =  -0.181186455086E+04  energy without entropy=  -0.181186455085E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1487
    SETDIJ:  cpu time      0.9826: real time      0.9851
    EDDIAG:  cpu time      0.7430: real time      0.7479
  RMM-DIIS:  cpu time      3.6411: real time      3.6669
    ORTHCH:  cpu time      0.1580: real time      0.1590
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1379: real time      0.1385
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8143: real time      5.8503

 eigenvalue-minimisations  :  3562
 total energy-change (2. order) :-0.2377838E-03  (-0.4697252E-03)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8358488 magnetization       0.0000033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2502
  1.2502  1.2502

  free energy =  -0.181186478864E+04  energy without entropy=  -0.181186478863E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1431: real time      0.1651
    SETDIJ:  cpu time      0.9849: real time      0.9874
    EDDIAG:  cpu time      0.7405: real time      0.7455
  RMM-DIIS:  cpu time      2.6807: real time      2.7005
    ORTHCH:  cpu time      0.1592: real time      0.1603
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7094: real time      4.7598

 eigenvalue-minimisations  :  2553
 total energy-change (2. order) : 0.1149130E-03  (-0.6540930E-04)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8358488 magnetization       0.0000033

  free energy =  -0.181186467373E+04  energy without entropy=  -0.181186467372E+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   0.381   2.789
    5        1.006   1.391   0.376   2.773
    6        1.007   1.396   0.378   2.781
    7        1.007   1.396   0.379   2.782
    8        1.007   1.393   0.377   2.776
    9        1.006   1.393   0.377   2.776
   10        1.008   1.400   0.380   2.788
   11        1.004   1.382   0.372   2.758
   12        1.005   1.387   0.374   2.766
   13        1.009   1.402   0.380   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.373   2.764
   16        1.012   1.406   0.389   2.806
   17        1.005   1.386   0.374   2.765
   18        1.007   1.395   0.378   2.780
   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   2.758
   22        1.017   1.363   0.371   2.751
   23        1.021   1.411   0.388   2.820
   24        1.002   1.370   0.368   2.740
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.007   1.394   0.377   2.778
   28        1.009   1.402   0.381   2.792
   29        1.005   1.380   0.372   2.756
   30        1.005   1.388   0.375   2.768
   31        1.012   1.399   0.387   2.798
   32        1.007   1.395   0.378   2.780
   33        1.006   1.392   0.376   2.774
   34        1.039   1.421   0.424   2.884
   35        0.997   1.350   0.364   2.710
   36        1.009   1.402   0.380   2.791
   37        1.036   1.355   0.376   2.767
   38        1.026   1.414   0.388   2.828
   39        1.002   1.370   0.368   2.740
   40        1.012   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   1.407   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   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.387   0.374   2.766
   49        1.013   1.401   0.388   2.802
   50        1.006   1.393   0.377   2.777
   51        1.006   1.390   0.376   2.772
   52        1.009   1.397   0.386   2.793
   53        1.008   1.400   0.380   2.788
   54        1.007   1.394   0.377   2.778
   55        1.008   1.396   0.380   2.784
   56        1.001   1.320   0.352   2.673
   57        1.006   1.391   0.376   2.774
   58        1.006   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   1.390   0.376   2.771
   62        1.006   1.390   0.375   2.771
   63        1.005   1.387   0.374   2.766
   64        1.011   1.408   0.383   2.801
   65        1.006   1.391   0.376   2.772
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.776
   69        1.005   1.387   0.374   2.766
   70        1.010   1.406   0.382   2.798
   71        1.004   1.383   0.372   2.759
   72        1.005   1.386   0.374   2.765
   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   2.767
   76        1.003   1.379   0.371   2.753
   77        1.005   1.389   0.376   2.770
   78        1.006   1.390   0.376   2.772
   79        1.007   1.401   0.382   2.790
   80        1.007   1.405   0.385   2.797
   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   2.706
   84        1.008   1.401   0.380   2.790
   85        1.006   1.394   0.377   2.777
   86        1.007   1.398   0.380   2.786
   87        1.004   1.379   0.371   2.755
   88        1.005   1.386   0.374   2.765
   89        1.006   1.393   0.378   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.375   2.771
   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   2.811
   95        1.011   1.406   0.393   2.810
   96        1.004   1.378   0.370   2.753
   97        1.001   1.316   0.352   2.669
   98        1.003   1.263   0.385   2.652
   99        1.003   1.380   0.374   2.758
  100        1.006   1.388   0.376   2.771
  101        1.018   1.394   0.383   2.796
  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   1.382   0.372   2.760
  106        1.004   1.380   0.371   2.756
  107        1.006   1.388   0.375   2.769
  108        1.006   1.390   0.376   2.771
  109        1.010   1.393   0.384   2.787
  110        1.005   1.383   0.382   2.769
  111        1.005   1.384   0.373   2.762
  112        1.006   1.379   0.379   2.764
  113        1.008   1.360   0.373   2.740
  114        1.008   1.399   0.379   2.786
  115        1.005   1.382   0.374   2.760
  116        1.018   1.395   0.386   2.799
  117        1.008   1.403   0.382   2.792
  118        1.006   1.391   0.377   2.774
  119        1.007   1.392   0.376   2.776
  120        1.006   1.388   0.374   2.769
  121        1.005   1.386   0.374   2.764
  122        1.005   1.388   0.375   2.768
  123        1.005   1.388   0.374   2.767
  124        1.004   1.382   0.372   2.758
  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   2.768
  128        1.004   1.377   0.371   2.752
  129        1.007   1.394   0.377   2.778
  130        1.005   1.387   0.374   2.766
  131        1.009   1.403   0.383   2.795
  132        1.005   1.381   0.371   2.757
  133        1.006   1.392   0.377   2.775
  134        1.009   1.405   0.383   2.797
  135        1.004   1.379   0.371   2.755
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.793
  138        1.005   1.384   0.373   2.762
  139        1.005   1.388   0.375   2.768
  140        1.005   1.384   0.373   2.762
  141        1.006   1.390   0.376   2.772
  142        1.005   1.387   0.374   2.766
  143        1.004   1.379   0.371   2.755
  144        1.006   1.390   0.375   2.771
  145        1.006   1.389   0.375   2.769
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.761
  148        1.005   1.387   0.374   2.767
  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   2.456   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   3.684
  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   3.690
  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   2.442   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   2.403   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   3.683
  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   2.453   0.000   3.692
  184        1.239   2.454   0.000   3.694
  185        1.245   2.438   0.000   3.683
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.683
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.708
  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        1.239   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   2.450   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   2.452   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   2.450   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   3.691
  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   2.451   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   2.451   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   2.453   0.000   3.692
  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   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   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   2.453   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   3.689
  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   2.423   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   3.660
  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   3.697
  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   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.689
  256        1.242   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   2.434   0.000   3.680
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.254   2.421   0.000   3.675
  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   3.692
  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   3.692
  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   3.685
  285        1.240   2.448   0.000   3.687
  286        1.239   2.456   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   2.452   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   2.451   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   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.183 575.601  56.513 969.296



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53       -0.000   0.000  -0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1354: real time      0.1360
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8039: real time      1.8147
    FORCOR:  cpu time      1.1961: real time      1.1999
    FORHAR:  cpu time      0.0712: real time      0.0714
    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  =     -1811.86467373 eV

  energy  without entropy=    -1811.86467372  energy(sigma->0) =    -1811.86467372
 
 d Force = 0.3209169E-02[ 0.114E-03, 0.630E-02]  d Energy = 0.3303955E-02-0.948E-04
 d Force =-0.7608919E-01[-0.836E-01,-0.685E-01]  d Ewald  =-0.7608693E-01-0.226E-05


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


    POTLOK:  cpu time      1.1696: real time      1.1736


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.045284    0.014928
  FORCE total and by dimension    0.258556    0.043902
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.003304  1 .order   -0.003209   -0.006304   -0.000114
  (g-gl).g = 0.531E-02      g.g   = 0.542E-02  gl.gl    = 0.661E-02
 g(Force)  = 0.542E-02   g(Stress)= 0.000E+00 ortho     =-0.494E-03
 gamma     =   0.80344
 trial     =   1.25410
 opt step  =   1.27717  (harmonic =   1.27717) maximal distance =0.00326957
 next E    = -1811.864580   (d E  =  -0.00321)


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


    WAVPRE:  cpu time      0.0614: real time      0.0996
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135866.97 KBytes
  max/ min on nodes  :       6986.44       4308.60

    ORTHCH:  cpu time      0.7204: real time      0.7290
     LOOP+:  cpu time     28.8191: real time     29.0801


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1446
    SETDIJ:  cpu time      0.9841: real time      0.9867
     EDDAV:  cpu time      5.9052: real time      5.9495
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1381: real time      0.1388
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.1745: real time      7.2234

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1169489E-03  (-0.6380016E-04)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8359803 magnetization       0.0000006

  free energy =  -0.181186467169E+04  energy without entropy=  -0.181186467168E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1458: real time      0.1470
    SETDIJ:  cpu time      0.9831: real time      0.9857
    EDDIAG:  cpu time      0.7488: real time      0.7537
  RMM-DIIS:  cpu time      2.2337: real time      2.2502
    ORTHCH:  cpu time      0.1590: real time      0.1601
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.2713: real time      4.2977

 eigenvalue-minimisations  :  2025
 total energy-change (2. order) :-0.4024412E-05  (-0.5384429E-05)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8359803 magnetization       0.0000006

  free energy =  -0.181186467571E+04  energy without entropy=  -0.181186467571E+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   0.381   2.789
    5        1.006   1.391   0.376   2.773
    6        1.007   1.396   0.379   2.781
    7        1.007   1.396   0.379   2.782
    8        1.007   1.393   0.377   2.776
    9        1.006   1.393   0.377   2.776
   10        1.008   1.400   0.380   2.788
   11        1.004   1.382   0.372   2.758
   12        1.005   1.387   0.374   2.766
   13        1.009   1.402   0.380   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.373   2.764
   16        1.012   1.406   0.389   2.806
   17        1.005   1.386   0.374   2.765
   18        1.007   1.395   0.378   2.780
   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   2.758
   22        1.017   1.363   0.371   2.751
   23        1.021   1.411   0.388   2.820
   24        1.002   1.370   0.368   2.740
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.007   1.394   0.377   2.778
   28        1.009   1.402   0.381   2.792
   29        1.005   1.380   0.372   2.756
   30        1.005   1.388   0.375   2.768
   31        1.012   1.399   0.387   2.798
   32        1.007   1.395   0.378   2.780
   33        1.006   1.392   0.376   2.774
   34        1.039   1.421   0.424   2.884
   35        0.997   1.350   0.364   2.710
   36        1.009   1.402   0.380   2.791
   37        1.036   1.355   0.376   2.768
   38        1.026   1.414   0.388   2.828
   39        1.002   1.370   0.368   2.740
   40        1.012   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   1.407   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   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.387   0.374   2.766
   49        1.013   1.401   0.388   2.802
   50        1.006   1.393   0.377   2.777
   51        1.006   1.390   0.376   2.772
   52        1.009   1.397   0.386   2.793
   53        1.008   1.400   0.380   2.788
   54        1.007   1.394   0.377   2.778
   55        1.008   1.396   0.380   2.784
   56        1.001   1.320   0.352   2.673
   57        1.006   1.391   0.376   2.774
   58        1.006   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   1.390   0.376   2.771
   62        1.006   1.390   0.375   2.771
   63        1.005   1.387   0.374   2.766
   64        1.011   1.408   0.383   2.801
   65        1.006   1.391   0.376   2.772
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.776
   69        1.005   1.387   0.374   2.766
   70        1.010   1.406   0.382   2.798
   71        1.004   1.383   0.372   2.759
   72        1.005   1.386   0.374   2.765
   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   2.767
   76        1.003   1.379   0.371   2.753
   77        1.005   1.389   0.376   2.770
   78        1.006   1.390   0.376   2.772
   79        1.007   1.401   0.382   2.790
   80        1.007   1.405   0.385   2.797
   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   2.706
   84        1.008   1.401   0.380   2.790
   85        1.006   1.394   0.377   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   1.394   0.378   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.375   2.771
   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   2.811
   95        1.011   1.406   0.393   2.810
   96        1.004   1.378   0.370   2.753
   97        1.001   1.316   0.352   2.669
   98        1.003   1.263   0.385   2.652
   99        1.003   1.380   0.374   2.758
  100        1.006   1.388   0.376   2.771
  101        1.018   1.395   0.383   2.796
  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   2.794
  105        1.005   1.382   0.372   2.760
  106        1.004   1.380   0.371   2.756
  107        1.006   1.388   0.375   2.769
  108        1.006   1.390   0.376   2.772
  109        1.010   1.393   0.384   2.787
  110        1.005   1.383   0.382   2.769
  111        1.005   1.384   0.373   2.762
  112        1.006   1.379   0.379   2.764
  113        1.008   1.360   0.373   2.740
  114        1.008   1.399   0.379   2.786
  115        1.005   1.382   0.374   2.760
  116        1.018   1.395   0.386   2.799
  117        1.008   1.403   0.382   2.792
  118        1.006   1.391   0.377   2.774
  119        1.007   1.392   0.376   2.776
  120        1.006   1.388   0.374   2.769
  121        1.005   1.385   0.374   2.764
  122        1.005   1.388   0.375   2.768
  123        1.005   1.388   0.374   2.767
  124        1.004   1.382   0.372   2.758
  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   2.768
  128        1.004   1.377   0.371   2.752
  129        1.007   1.394   0.377   2.778
  130        1.005   1.387   0.374   2.766
  131        1.008   1.403   0.383   2.795
  132        1.005   1.381   0.371   2.757
  133        1.006   1.392   0.377   2.775
  134        1.009   1.405   0.383   2.797
  135        1.004   1.379   0.371   2.755
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.793
  138        1.005   1.384   0.373   2.762
  139        1.005   1.388   0.375   2.768
  140        1.005   1.384   0.373   2.762
  141        1.006   1.390   0.376   2.772
  142        1.005   1.387   0.374   2.766
  143        1.004   1.379   0.371   2.755
  144        1.006   1.390   0.375   2.771
  145        1.006   1.389   0.375   2.769
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.761
  148        1.005   1.387   0.374   2.767
  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   2.456   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   3.684
  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   3.690
  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   2.442   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   2.403   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   2.461   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   2.453   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.245   2.438   0.000   3.683
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.683
  188        1.257   2.405   0.000   3.662
  189        1.241   2.466   0.000   3.708
  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        1.239   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   2.450   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   2.452   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   2.450   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   3.691
  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   2.451   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   2.451   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   2.453   0.000   3.692
  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   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   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   2.453   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   3.689
  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   2.423   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   3.660
  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   3.697
  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   2.445   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   3.692
  259        1.246   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        1.254   2.421   0.000   3.675
  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   3.692
  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   3.692
  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   3.685
  285        1.240   2.448   0.000   3.687
  286        1.239   2.456   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   3.696
  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   2.451   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   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.183 575.601  56.513 969.296



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000   0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1376: real time      0.1381
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      2.3472: real time      2.3643
    FORCOR:  cpu time      1.1826: real time      1.1858
    FORHAR:  cpu time      0.1004: real time      0.1008
    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  =     -1811.86467571 eV

  energy  without entropy=    -1811.86467571  energy(sigma->0) =    -1811.86467571
 
 d Force =-0.1478913E-05[-0.505E-05, 0.209E-05]  d Energy = 0.1988512E-05-0.347E-05
 d Force =-0.1541245E-02[-0.154E-02,-0.154E-02]  d Ewald  =-0.1540948E-02-0.297E-06


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


    POTLOK:  cpu time      1.1420: real time      1.1454


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.046949    0.015621
  FORCE total and by dimension    0.270570    0.045321
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0614: real time      0.0983
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135872.53 KBytes
  max/ min on nodes  :       6985.77       4309.98

    ORTHCH:  cpu time      0.7220: real time      0.7272
     LOOP+:  cpu time     17.2373: real time     17.3900


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1428: real time      0.1440
    SETDIJ:  cpu time      0.9894: real time      0.9920
     EDDAV:  cpu time      5.9761: real time      6.0182
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1374: real time      0.1380
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.2493: real time      7.2959

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.2953248E-03  (-0.1416359E+00)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8360862 magnetization      -0.0000034

  free energy =  -0.181186496701E+04  energy without entropy=  -0.181186496701E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1436: real time      0.1649
    SETDIJ:  cpu time      0.9815: real time      0.9845
    EDDIAG:  cpu time      0.7534: real time      0.7584
  RMM-DIIS:  cpu time      3.4752: real time      3.5021
    ORTHCH:  cpu time      0.1640: real time      0.1649
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1623: real time      0.1630
    MIXING:  cpu time      0.0107: real time      0.0107
    --------------------------------------------
      LOOP:  cpu time      5.6919: real time      5.7497

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1722839E-02  (-0.2215920E-02)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8361441 magnetization      -0.0000028

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0150
  1.0150

  free energy =  -0.181186668985E+04  energy without entropy=  -0.181186668985E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1502
    SETDIJ:  cpu time      0.9832: real time      0.9858
    EDDIAG:  cpu time      0.7519: real time      0.7567
  RMM-DIIS:  cpu time      3.5276: real time      3.5532
    ORTHCH:  cpu time      0.1583: real time      0.1593
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1386: real time      0.1392
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7118: real time      5.7482

 eigenvalue-minimisations  :  3435
 total energy-change (2. order) :-0.1499048E-03  (-0.3097819E-03)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8362880 magnetization      -0.0000021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2327
  1.2327  1.2327

  free energy =  -0.181186683976E+04  energy without entropy=  -0.181186683975E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1460
    SETDIJ:  cpu time      0.9842: real time      0.9868
    EDDIAG:  cpu time      0.7403: real time      0.7485
  RMM-DIIS:  cpu time      2.6215: real time      2.6436
    ORTHCH:  cpu time      0.1616: real time      0.1626
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.6539: real time      4.6888

 eigenvalue-minimisations  :  2357
 total energy-change (2. order) : 0.7660859E-04  (-0.4532799E-04)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8362880 magnetization      -0.0000021

  free energy =  -0.181186676315E+04  energy without entropy=  -0.181186676314E+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   1.391   0.376   2.774
    4        1.007   1.401   0.381   2.790
    5        1.006   1.391   0.376   2.773
    6        1.007   1.396   0.379   2.782
    7        1.007   1.397   0.379   2.783
    8        1.007   1.393   0.377   2.777
    9        1.006   1.392   0.377   2.775
   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   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.012   1.405   0.389   2.806
   17        1.005   1.385   0.374   2.764
   18        1.007   1.395   0.378   2.781
   19        1.043   1.405   0.397   2.845
   20        1.001   1.374   0.377   2.752
   21        1.005   1.380   0.372   2.757
   22        1.017   1.362   0.370   2.749
   23        1.021   1.412   0.388   2.821
   24        1.002   1.369   0.367   2.738
   25        1.011   1.412   0.387   2.811
   26        1.002   1.321   0.352   2.675
   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   2.755
   30        1.005   1.388   0.375   2.768
   31        1.012   1.398   0.387   2.797
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.773
   34        1.039   1.421   0.423   2.883
   35        0.997   1.351   0.364   2.712
   36        1.009   1.402   0.380   2.791
   37        1.035   1.352   0.375   2.762
   38        1.026   1.415   0.389   2.829
   39        1.002   1.370   0.368   2.741
   40        1.012   1.412   0.386   2.810
   41        1.009   1.379   0.370   2.757
   42        1.007   1.396   0.378   2.782
   43        1.011   1.408   0.383   2.802
   44        1.006   1.392   0.377   2.775
   45        1.005   1.388   0.375   2.768
   46        1.004   1.382   0.373   2.759
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.376   2.772
   52        1.009   1.398   0.387   2.794
   53        1.007   1.400   0.380   2.787
   54        1.007   1.393   0.377   2.777
   55        1.008   1.395   0.380   2.783
   56        1.001   1.319   0.352   2.672
   57        1.007   1.392   0.377   2.775
   58        1.006   1.391   0.376   2.773
   59        1.006   1.389   0.375   2.769
   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   2.770
   63        1.005   1.387   0.374   2.767
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.771
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.781
   68        1.006   1.393   0.377   2.776
   69        1.005   1.387   0.374   2.767
   70        1.010   1.406   0.382   2.798
   71        1.005   1.383   0.373   2.761
   72        1.005   1.386   0.374   2.765
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.371   2.752
   77        1.005   1.389   0.376   2.770
   78        1.006   1.391   0.376   2.772
   79        1.007   1.401   0.382   2.790
   80        1.006   1.404   0.385   2.795
   81        1.005   1.384   0.373   2.762
   82        1.005   1.385   0.374   2.764
   83        0.999   1.349   0.359   2.707
   84        1.009   1.402   0.381   2.791
   85        1.006   1.394   0.377   2.777
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.387   0.374   2.766
   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   1.401   0.381   2.790
   93        1.006   1.393   0.377   2.776
   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   1.316   0.352   2.669
   98        1.003   1.264   0.385   2.652
   99        1.003   1.380   0.374   2.757
  100        1.006   1.389   0.376   2.772
  101        1.018   1.395   0.383   2.796
  102        1.007   1.400   0.381   2.788
  103        1.007   1.395   0.378   2.779
  104        1.009   1.403   0.382   2.795
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.372   2.756
  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   1.380   0.380   2.766
  113        1.008   1.361   0.373   2.743
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.373   2.759
  116        1.018   1.394   0.386   2.797
  117        1.007   1.402   0.381   2.790
  118        1.006   1.392   0.377   2.775
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.374   2.768
  121        1.005   1.385   0.374   2.764
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.766
  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   2.769
  127        1.005   1.388   0.375   2.768
  128        1.004   1.379   0.372   2.754
  129        1.007   1.394   0.378   2.779
  130        1.005   1.387   0.375   2.767
  131        1.008   1.401   0.382   2.791
  132        1.005   1.381   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   1.380   0.371   2.756
  136        1.005   1.388   0.375   2.768
  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   1.384   0.373   2.762
  141        1.006   1.389   0.375   2.770
  142        1.005   1.387   0.374   2.767
  143        1.004   1.380   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.769
  146        1.008   1.399   0.380   2.787
  147        1.005   1.385   0.373   2.763
  148        1.005   1.386   0.374   2.765
  149        1.006   1.397   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   3.694
  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   3.690
  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   2.453   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   3.683
  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   3.683
  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   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.245   2.439   0.000   3.683
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.683
  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   2.451   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   3.692
  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   2.450   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   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   3.691
  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   3.691
  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   3.689
  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   3.688
  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   2.451   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   3.689
  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   3.692
  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        1.254   2.420   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   2.402   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   3.692
  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   2.453   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        1.242   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        1.240   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        1.239   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   2.453   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        337.184 575.603  56.513 969.300



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000  -0.000   0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1348: real time      0.1354
    FORLOC:  cpu time      0.0621: real time      0.0627
    FORNL :  cpu time      1.8057: real time      1.8165
    FORCOR:  cpu time      1.1892: real time      1.1926
    FORHAR:  cpu time      0.0709: real time      0.0711
    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  =     -1811.86676315 eV

  energy  without entropy=    -1811.86676314  energy(sigma->0) =    -1811.86676315
 
 d Force = 0.2103549E-02[-0.589E-04, 0.427E-02]  d Energy = 0.2087436E-02 0.161E-04
 d Force =-0.5711455E-01[-0.635E-01,-0.507E-01]  d Ewald  =-0.5711591E-01 0.135E-05


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


    POTLOK:  cpu time      1.1337: real time      1.1374


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.041534    0.012648
  FORCE total and by dimension    0.219068    0.035298
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.002087  1 .order   -0.002104   -0.004266    0.000059
  (g-gl).g = 0.353E-02      g.g   = 0.353E-02  gl.gl    = 0.542E-02
 g(Force)  = 0.353E-02   g(Stress)= 0.000E+00 ortho     =-0.219E-03
 gamma     =   0.65115
 trial     =   1.25872
 opt step  =   1.24158  (harmonic =   1.24158) maximal distance =0.00295293
 next E    = -1811.866780   (d E  =  -0.00210)


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


    WAVPRE:  cpu time      0.0689: real time      0.0758
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135872.38 KBytes
  max/ min on nodes  :       6985.73       4310.04

    ORTHCH:  cpu time      0.7295: real time      0.7337
     LOOP+:  cpu time     28.5686: real time     28.8153


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1444: real time      0.1455
    SETDIJ:  cpu time      0.9833: real time      0.9859
     EDDAV:  cpu time      5.8136: real time      5.8538
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1389: real time      0.1395
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.0835: real time      7.1281

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) : 0.7578058E-04  (-0.5317176E-04)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8365122 magnetization      -0.0000009

  free energy =  -0.181186676398E+04  energy without entropy=  -0.181186676397E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1438: real time      0.1471
    SETDIJ:  cpu time      0.9814: real time      0.9840
    EDDIAG:  cpu time      0.9136: real time      0.9344
  RMM-DIIS:  cpu time      2.1607: real time      2.1766
    ORTHCH:  cpu time      0.1660: real time      0.1669
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.3667: real time      4.4103

 eigenvalue-minimisations  :  1973
 total energy-change (2. order) :-0.3178880E-05  (-0.4371330E-05)
 number of electron    1199.9999913 magnetization      -0.0000000
 augmentation part      -31.8365122 magnetization      -0.0000009

  free energy =  -0.181186676716E+04  energy without entropy=  -0.181186676715E+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   1.391   0.376   2.774
    4        1.007   1.401   0.381   2.790
    5        1.006   1.391   0.376   2.773
    6        1.007   1.396   0.379   2.782
    7        1.007   1.397   0.379   2.783
    8        1.007   1.393   0.377   2.777
    9        1.006   1.392   0.377   2.775
   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   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.012   1.405   0.389   2.806
   17        1.005   1.385   0.374   2.764
   18        1.007   1.395   0.378   2.781
   19        1.043   1.405   0.397   2.845
   20        1.001   1.374   0.377   2.752
   21        1.005   1.380   0.372   2.757
   22        1.017   1.362   0.370   2.749
   23        1.021   1.412   0.388   2.821
   24        1.002   1.369   0.367   2.738
   25        1.011   1.412   0.387   2.811
   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   2.755
   30        1.005   1.388   0.375   2.768
   31        1.012   1.398   0.387   2.797
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.773
   34        1.039   1.421   0.424   2.883
   35        0.997   1.351   0.364   2.712
   36        1.009   1.402   0.380   2.791
   37        1.035   1.352   0.375   2.762
   38        1.026   1.415   0.389   2.829
   39        1.002   1.370   0.368   2.741
   40        1.012   1.412   0.386   2.810
   41        1.009   1.379   0.370   2.757
   42        1.007   1.396   0.378   2.782
   43        1.011   1.408   0.383   2.802
   44        1.006   1.392   0.377   2.775
   45        1.005   1.388   0.375   2.768
   46        1.004   1.382   0.373   2.759
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.376   2.772
   52        1.009   1.398   0.387   2.794
   53        1.007   1.400   0.380   2.787
   54        1.007   1.393   0.377   2.777
   55        1.008   1.395   0.380   2.783
   56        1.001   1.319   0.352   2.672
   57        1.007   1.392   0.377   2.775
   58        1.006   1.391   0.376   2.773
   59        1.006   1.389   0.375   2.769
   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   2.770
   63        1.005   1.387   0.374   2.767
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.771
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.781
   68        1.006   1.393   0.377   2.776
   69        1.005   1.387   0.374   2.767
   70        1.010   1.406   0.382   2.798
   71        1.005   1.383   0.373   2.761
   72        1.005   1.386   0.374   2.765
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.371   2.752
   77        1.005   1.389   0.376   2.770
   78        1.006   1.391   0.376   2.772
   79        1.007   1.401   0.382   2.790
   80        1.006   1.405   0.385   2.796
   81        1.005   1.384   0.373   2.762
   82        1.005   1.385   0.374   2.764
   83        0.999   1.349   0.359   2.707
   84        1.009   1.402   0.381   2.791
   85        1.006   1.393   0.377   2.777
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.387   0.374   2.766
   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   1.401   0.381   2.790
   93        1.006   1.392   0.377   2.776
   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   1.316   0.352   2.669
   98        1.003   1.264   0.385   2.652
   99        1.003   1.380   0.374   2.757
  100        1.006   1.389   0.376   2.771
  101        1.018   1.395   0.383   2.796
  102        1.007   1.400   0.381   2.788
  103        1.007   1.395   0.378   2.779
  104        1.009   1.403   0.382   2.795
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.372   2.756
  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   1.384   0.373   2.763
  112        1.006   1.380   0.380   2.766
  113        1.008   1.361   0.373   2.743
  114        1.008   1.398   0.379   2.785
  115        1.005   1.382   0.373   2.759
  116        1.018   1.394   0.386   2.797
  117        1.007   1.402   0.381   2.790
  118        1.006   1.392   0.377   2.775
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.374   2.768
  121        1.005   1.385   0.374   2.764
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.766
  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   2.769
  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   2.779
  130        1.005   1.387   0.375   2.767
  131        1.008   1.401   0.382   2.791
  132        1.005   1.381   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   1.380   0.371   2.756
  136        1.005   1.388   0.375   2.768
  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   1.384   0.373   2.762
  141        1.006   1.389   0.375   2.770
  142        1.005   1.387   0.374   2.767
  143        1.004   1.380   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.769
  146        1.008   1.399   0.380   2.787
  147        1.005   1.385   0.373   2.763
  148        1.005   1.386   0.374   2.765
  149        1.006   1.397   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   3.694
  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   3.690
  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   2.453   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   3.683
  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   3.683
  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   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.245   2.439   0.000   3.683
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.683
  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   2.451   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   3.692
  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   2.451   0.000   3.691
  209        1.240   2.450   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.239   2.450   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   3.691
  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   3.691
  224        1.239   2.457   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   3.688
  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   3.686
  247        1.251   2.409   0.000   3.660
  248        1.247   2.451   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   3.689
  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   3.692
  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        1.254   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   2.402   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   3.692
  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   2.453   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        1.242   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        1.240   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        1.239   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   2.453   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        337.184 575.603  56.513 969.300



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000   0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000  -0.000  -0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1361: real time      0.1367
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8660: real time      1.8780
    FORCOR:  cpu time      1.1929: real time      1.1962
    FORHAR:  cpu time      0.0701: real time      0.0703
    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  =     -1811.86676716 eV

  energy  without entropy=    -1811.86676715  energy(sigma->0) =    -1811.86676715
 
 d Force = 0.8781759E-06[ 0.955E-06, 0.801E-06]  d Energy = 0.4006892E-05-0.313E-05
 d Force = 0.8633905E-03[ 0.862E-03, 0.865E-03]  d Ewald  = 0.8632937E-03 0.968E-07


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


    POTLOK:  cpu time      1.1336: real time      1.1371


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.042982    0.012933
  FORCE total and by dimension    0.223998    0.036639
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5448: real time     10.8453
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135868.28 KBytes
  max/ min on nodes  :       6984.25       4309.91

    ORTHCH:  cpu time      0.7215: real time      0.7257
     LOOP+:  cpu time     27.2137: real time     27.6308


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1466
    SETDIJ:  cpu time      0.9824: real time      0.9850
     EDDAV:  cpu time      6.0094: real time      6.0509
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1395: real time      0.1401
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.2802: real time      7.3259

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3371880E-03  (-0.9210378E-01)
 number of electron    1199.9999912 magnetization      -0.0000000
 augmentation part      -31.8362034 magnetization       0.0000014

  free energy =  -0.181186710117E+04  energy without entropy=  -0.181186710116E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1443: real time      0.1453
    SETDIJ:  cpu time      0.9866: real time      0.9892
    EDDIAG:  cpu time      0.7548: real time      0.7597
  RMM-DIIS:  cpu time      3.4373: real time      3.4611
    ORTHCH:  cpu time      0.1590: real time      0.1600
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1389: real time      0.1396
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6246: real time      5.6585

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1138384E-02  (-0.1435993E-02)
 number of electron    1199.9999912 magnetization      -0.0000000
 augmentation part      -31.8362980 magnetization       0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0162
  1.0162

  free energy =  -0.181186823955E+04  energy without entropy=  -0.181186823954E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1493: real time      0.1653
    SETDIJ:  cpu time      0.9880: real time      0.9906
    EDDIAG:  cpu time      0.8108: real time      0.8161
  RMM-DIIS:  cpu time      3.2337: real time      3.2572
    ORTHCH:  cpu time      0.1598: real time      0.1609
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1392: real time      0.1398
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4845: real time      5.5335

 eigenvalue-minimisations  :  3075
 total energy-change (2. order) :-0.1116722E-03  (-0.2029957E-03)
 number of electron    1199.9999912 magnetization      -0.0000000
 augmentation part      -31.8363429 magnetization       0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2348
  1.2348  1.2348

  free energy =  -0.181186835122E+04  energy without entropy=  -0.181186835121E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1886
    SETDIJ:  cpu time      0.9852: real time      0.9877
    EDDIAG:  cpu time      0.7982: real time      0.8036
  RMM-DIIS:  cpu time      2.3646: real time      2.3820
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.4539: real time      4.5220

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.4502483E-04  (-0.2713956E-04)
 number of electron    1199.9999912 magnetization      -0.0000000
 augmentation part      -31.8363429 magnetization       0.0000004

  free energy =  -0.181186830620E+04  energy without entropy=  -0.181186830619E+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   1.379   0.371   2.755
    3        1.006   1.392   0.376   2.774
    4        1.007   1.401   0.381   2.789
    5        1.007   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    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        1.004   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   2.767
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.806
   17        1.005   1.386   0.374   2.765
   18        1.007   1.395   0.378   2.780
   19        1.043   1.406   0.398   2.847
   20        1.001   1.374   0.377   2.751
   21        1.005   1.380   0.372   2.757
   22        1.018   1.361   0.370   2.749
   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   1.393   0.377   2.776
   28        1.009   1.403   0.382   2.793
   29        1.004   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.767
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.774
   34        1.039   1.422   0.424   2.884
   35        0.997   1.351   0.365   2.713
   36        1.008   1.401   0.380   2.790
   37        1.036   1.352   0.375   2.763
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.740
   40        1.012   1.413   0.386   2.811
   41        1.009   1.378   0.369   2.756
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.383   2.802
   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   2.760
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.389   2.804
   50        1.006   1.391   0.377   2.774
   51        1.006   1.390   0.375   2.771
   52        1.009   1.397   0.386   2.792
   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   1.319   0.352   2.672
   57        1.007   1.393   0.377   2.777
   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   1.389   0.375   2.769
   62        1.006   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.767
   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   2.765
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.010   1.406   0.382   2.798
   71        1.005   1.383   0.373   2.761
   72        1.005   1.386   0.374   2.765
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.371   2.753
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.772
   79        1.007   1.401   0.382   2.790
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.374   2.764
   83        0.999   1.349   0.359   2.707
   84        1.009   1.402   0.381   2.792
   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   1.387   0.374   2.767
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.374   2.767
   91        1.006   1.391   0.376   2.772
   92        1.008   1.402   0.381   2.791
   93        1.006   1.392   0.377   2.774
   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   2.669
   98        1.004   1.265   0.386   2.655
   99        1.003   1.379   0.373   2.756
  100        1.006   1.389   0.377   2.772
  101        1.018   1.395   0.383   2.796
  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   2.795
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.371   2.755
  107        1.006   1.390   0.376   2.772
  108        1.006   1.391   0.376   2.773
  109        1.011   1.395   0.385   2.790
  110        1.004   1.381   0.381   2.767
  111        1.005   1.385   0.374   2.763
  112        1.006   1.380   0.380   2.765
  113        1.008   1.362   0.374   2.743
  114        1.008   1.397   0.379   2.784
  115        1.005   1.381   0.373   2.759
  116        1.017   1.393   0.386   2.797
  117        1.007   1.402   0.381   2.790
  118        1.006   1.391   0.377   2.774
  119        1.008   1.394   0.377   2.778
  120        1.006   1.388   0.374   2.768
  121        1.005   1.386   0.374   2.765
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.766
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.769
  126        1.006   1.388   0.375   2.769
  127        1.005   1.388   0.374   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.395   0.378   2.779
  130        1.005   1.386   0.374   2.765
  131        1.008   1.400   0.381   2.789
  132        1.005   1.381   0.372   2.758
  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   2.757
  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   0.373   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.770
  146        1.008   1.399   0.379   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   3.694
  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   2.448   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   3.690
  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   2.454   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   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.453   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   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.245   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   2.405   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   3.692
  203        1.239   2.447   0.000   3.687
  204        1.240   2.452   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   2.451   0.000   3.690
  217        1.239   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   2.451   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   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.689
  226        1.242   2.446   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   2.449   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        1.258   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   3.660
  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   3.692
  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        1.254   2.420   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   2.402   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   3.692
  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   2.451   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   2.449   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   2.448   0.000   3.688
  286        1.239   2.455   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   3.695
  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   2.453   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   2.450   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        337.184 575.608  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      0.1363: real time      0.1369
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8058: real time      1.8170
    FORCOR:  cpu time      1.1815: real time      1.1880
    FORHAR:  cpu time      0.0708: real time      0.0711
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.86830620 eV

  energy  without entropy=    -1811.86830619  energy(sigma->0) =    -1811.86830619
 
 d Force = 0.1563337E-02[ 0.135E-03, 0.299E-02]  d Energy = 0.1539040E-02 0.243E-04
 d Force =-0.8322636E-01[-0.869E-01,-0.796E-01]  d Ewald  =-0.8322739E-01 0.103E-05


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


    POTLOK:  cpu time      1.1430: real time      1.1469


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.034512    0.010045
  FORCE total and by dimension    0.173978    0.024844
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.001539  1 .order   -0.001563   -0.002991   -0.000135
  (g-gl).g = 0.238E-02      g.g   = 0.242E-02  gl.gl    = 0.353E-02
 g(Force)  = 0.242E-02   g(Stress)= 0.000E+00 ortho     =-0.558E-04
 gamma     =   0.67294
 trial     =   1.25529
 opt step  =   1.31474  (harmonic =   1.31474) maximal distance =0.00269287
 next E    = -1811.868334   (d E  =  -0.00157)


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


    WAVPRE:  cpu time      0.0614: real time      0.0668
    FEWALD:  cpu time      0.0095: real time      0.0095

 real space projection operators:
  total allocation   :     135868.79 KBytes
  max/ min on nodes  :       6984.09       4309.75

    ORTHCH:  cpu time      0.7292: real time      0.7338
     LOOP+:  cpu time     28.0736: real time     28.3069


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1485
    SETDIJ:  cpu time      0.9846: real time      0.9873
     EDDAV:  cpu time      6.6594: real time      6.7092
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1395: real time      0.1402
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      7.9355: real time      7.9898

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.4761724E-04  (-0.1850338E-03)
 number of electron    1199.9999912 magnetization      -0.0000000
 augmentation part      -31.8364066 magnetization       0.0000003

  free energy =  -0.181186830361E+04  energy without entropy=  -0.181186830360E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1666: real time      0.1677
    SETDIJ:  cpu time      0.9856: real time      0.9882
    EDDIAG:  cpu time      0.7621: real time      0.7671
  RMM-DIIS:  cpu time      2.0936: real time      2.1092
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1669: real time      4.1922

 eigenvalue-minimisations  :  1909
 total energy-change (2. order) :-0.3782385E-05  (-0.4735132E-05)
 number of electron    1199.9999912 magnetization      -0.0000000
 augmentation part      -31.8364066 magnetization       0.0000003

  free energy =  -0.181186830739E+04  energy without entropy=  -0.181186830738E+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   1.392   0.376   2.774
    4        1.007   1.401   0.381   2.789
    5        1.007   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    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        1.004   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   2.767
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.806
   17        1.005   1.386   0.374   2.765
   18        1.007   1.395   0.378   2.780
   19        1.043   1.406   0.398   2.847
   20        1.001   1.374   0.377   2.751
   21        1.005   1.380   0.372   2.757
   22        1.018   1.361   0.370   2.749
   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   1.321   0.352   2.675
   27        1.006   1.393   0.377   2.776
   28        1.009   1.403   0.382   2.793
   29        1.004   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.767
   31        1.012   1.399   0.387   2.799
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.774
   34        1.039   1.422   0.424   2.885
   35        0.997   1.351   0.365   2.713
   36        1.008   1.401   0.380   2.790
   37        1.036   1.352   0.375   2.763
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.740
   40        1.012   1.413   0.386   2.811
   41        1.009   1.378   0.369   2.756
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.383   2.802
   44        1.006   1.392   0.377   2.775
   45        1.005   1.388   0.374   2.767
   46        1.004   1.382   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   1.402   0.389   2.804
   50        1.006   1.391   0.377   2.774
   51        1.006   1.390   0.375   2.771
   52        1.009   1.397   0.386   2.792
   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   1.319   0.352   2.672
   57        1.007   1.393   0.377   2.777
   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   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.767
   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   2.765
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.010   1.406   0.382   2.798
   71        1.005   1.383   0.373   2.761
   72        1.005   1.386   0.374   2.765
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.371   2.753
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.772
   79        1.007   1.401   0.382   2.790
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.374   2.764
   83        0.999   1.349   0.359   2.707
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.777
   86        1.008   1.399   0.381   2.787
   87        1.004   1.379   0.371   2.754
   88        1.005   1.387   0.374   2.767
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.374   2.767
   91        1.006   1.391   0.376   2.772
   92        1.008   1.402   0.381   2.791
   93        1.006   1.392   0.377   2.774
   94        1.013   1.408   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   2.655
   99        1.003   1.379   0.373   2.756
  100        1.006   1.389   0.377   2.772
  101        1.018   1.395   0.383   2.796
  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   2.795
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.371   2.755
  107        1.006   1.390   0.376   2.772
  108        1.006   1.391   0.376   2.773
  109        1.011   1.395   0.385   2.790
  110        1.004   1.381   0.381   2.767
  111        1.005   1.385   0.374   2.763
  112        1.006   1.380   0.380   2.765
  113        1.008   1.362   0.374   2.743
  114        1.008   1.397   0.379   2.784
  115        1.005   1.381   0.373   2.759
  116        1.017   1.393   0.386   2.796
  117        1.007   1.402   0.381   2.790
  118        1.006   1.392   0.377   2.774
  119        1.008   1.394   0.377   2.778
  120        1.006   1.388   0.374   2.768
  121        1.005   1.386   0.374   2.765
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.766
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.769
  126        1.005   1.388   0.375   2.769
  127        1.005   1.388   0.374   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.395   0.378   2.779
  130        1.005   1.386   0.374   2.765
  131        1.008   1.400   0.381   2.789
  132        1.005   1.381   0.372   2.758
  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   2.757
  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   0.373   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.770
  146        1.008   1.399   0.379   2.786
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   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   3.694
  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   3.685
  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   3.690
  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   2.454   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   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.461   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   2.452   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.245   2.439   0.000   3.684
  186        1.240   2.441   0.000   3.681
  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   3.692
  203        1.239   2.447   0.000   3.687
  204        1.240   2.452   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        1.239   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   2.449   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   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.689
  226        1.242   2.446   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   2.449   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        1.258   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   3.660
  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        1.254   2.420   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   2.402   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   3.692
  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   2.451   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   2.449   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   2.455   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   3.695
  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   2.453   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   2.450   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        337.184 575.608  56.514 969.307



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1363: real time      0.1370
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8172: real time      1.8275
    FORCOR:  cpu time      1.1858: real time      1.1894
    FORHAR:  cpu time      0.0703: real time      0.0705
    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  =     -1811.86830739 eV

  energy  without entropy=    -1811.86830738  energy(sigma->0) =    -1811.86830738
 
 d Force = 0.7772946E-06[-0.485E-05, 0.641E-05]  d Energy = 0.1189968E-05-0.413E-06
 d Force =-0.4122110E-02[-0.413E-02,-0.411E-02]  d Ewald  =-0.4122492E-02 0.382E-06


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


    POTLOK:  cpu time      1.1482: real time      1.1518


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.038259    0.010699
  FORCE total and by dimension    0.185310    0.027340
  Stress total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     16.5458: real time     16.6551
    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   1.392   0.376   2.774
    4        1.007   1.401   0.381   2.789
    5        1.007   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    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        1.004   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   2.767
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.806
   17        1.005   1.386   0.374   2.765
   18        1.007   1.395   0.378   2.780
   19        1.043   1.406   0.398   2.847
   20        1.001   1.374   0.377   2.751
   21        1.005   1.380   0.372   2.757
   22        1.018   1.361   0.370   2.749
   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   1.321   0.352   2.675
   27        1.006   1.393   0.377   2.776
   28        1.009   1.403   0.382   2.793
   29        1.004   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.767
   31        1.012   1.399   0.387   2.799
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.774
   34        1.039   1.422   0.424   2.885
   35        0.997   1.351   0.365   2.713
   36        1.008   1.401   0.380   2.790
   37        1.036   1.352   0.375   2.763
   38        1.026   1.415   0.389   2.830
   39        1.002   1.370   0.368   2.740
   40        1.012   1.413   0.386   2.811
   41        1.009   1.378   0.369   2.756
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.383   2.802
   44        1.006   1.392   0.377   2.775
   45        1.005   1.388   0.374   2.767
   46        1.004   1.382   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   1.402   0.389   2.804
   50        1.006   1.391   0.377   2.774
   51        1.006   1.390   0.375   2.771
   52        1.009   1.397   0.386   2.792
   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   1.319   0.352   2.672
   57        1.007   1.393   0.377   2.777
   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   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.767
   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   2.765
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.010   1.406   0.382   2.798
   71        1.005   1.383   0.373   2.761
   72        1.005   1.386   0.374   2.765
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.371   2.753
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.772
   79        1.007   1.401   0.382   2.790
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.374   2.764
   83        0.999   1.349   0.359   2.707
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.777
   86        1.008   1.399   0.381   2.787
   87        1.004   1.379   0.371   2.754
   88        1.005   1.387   0.374   2.767
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.374   2.767
   91        1.006   1.391   0.376   2.772
   92        1.008   1.402   0.381   2.791
   93        1.006   1.392   0.377   2.774
   94        1.013   1.408   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   2.655
   99        1.003   1.379   0.373   2.756
  100        1.006   1.389   0.377   2.772
  101        1.018   1.395   0.383   2.796
  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   2.795
  105        1.005   1.382   0.372   2.759
  106        1.004   1.380   0.371   2.755
  107        1.006   1.390   0.376   2.772
  108        1.006   1.391   0.376   2.773
  109        1.011   1.395   0.385   2.790
  110        1.004   1.381   0.381   2.767
  111        1.005   1.385   0.374   2.763
  112        1.006   1.380   0.380   2.765
  113        1.008   1.362   0.374   2.743
  114        1.008   1.397   0.379   2.784
  115        1.005   1.381   0.373   2.759
  116        1.017   1.393   0.386   2.796
  117        1.007   1.402   0.381   2.790
  118        1.006   1.392   0.377   2.774
  119        1.008   1.394   0.377   2.778
  120        1.006   1.388   0.374   2.768
  121        1.005   1.386   0.374   2.765
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.766
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.769
  126        1.005   1.388   0.375   2.769
  127        1.005   1.388   0.374   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.395   0.378   2.779
  130        1.005   1.386   0.374   2.765
  131        1.008   1.400   0.381   2.789
  132        1.005   1.381   0.372   2.758
  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   2.757
  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   0.373   2.763
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.755
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.770
  146        1.008   1.399   0.379   2.786
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   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   3.694
  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   3.685
  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   3.690
  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   2.454   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   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.461   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   2.452   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.245   2.439   0.000   3.684
  186        1.240   2.441   0.000   3.681
  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   3.692
  203        1.239   2.447   0.000   3.687
  204        1.240   2.452   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        1.239   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   2.449   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   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.689
  226        1.242   2.446   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   2.449   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        1.258   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   3.660
  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        1.254   2.420   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   2.402   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   3.692
  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   2.451   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   2.449   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   2.455   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   3.695
  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   2.453   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   2.450   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        337.184 575.608  56.514 969.307



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000  -0.000   0.000  -0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000  -0.000  -0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000  -0.000   0.000   0.000
   65        0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000  -0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -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    68909. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7589. 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):     1184.771
                            User time (sec):     1177.084
                          System time (sec):        7.688
                         Elapsed time (sec):     1198.182
  
                   Maximum memory used (kb):      477412.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       440968
                          Major page faults:           91
                 Voluntary context switches:        14446
