 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.29  00:15:04
 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  0.058  0.124  0.323- 286 1.88 229 1.96 226 1.99 152 2.07  73 3.01 136 3.06  61 3.07  19 3.18
                            79 3.19  76 3.21  13 3.23 137 3.32  80 3.33   4 3.35  16 3.36
   2  0.071  0.133  0.662- 227 1.95 153 1.97 230 1.98 287 1.99 137 3.07   5 3.07  77 3.12  17 3.19
                            80 3.20  78 3.21  20 3.22 138 3.24  81 3.24  14 3.26  62 3.30  74 3.32
   3  0.070  0.133  0.995- 228 1.94 288 1.96 231 1.99 151 1.99  81 3.10   6 3.14  78 3.15  75 3.16
                           138 3.19  79 3.22  18 3.22  15 3.23  76 3.23  21 3.24 136 3.25  63 3.30
   4  0.068  0.336  0.339- 155 1.94 229 1.96 289 1.96 232 1.97  80 3.09   7 3.10  83 3.15 139 3.18
                            19 3.21 140 3.22  22 3.25  64 3.29  61 3.29  82 3.30  79 3.33   1 3.35
   5  0.070  0.323  0.663- 230 1.92 156 1.96 233 1.96 290 1.98  23 3.00   2 3.07  83 3.13  80 3.13
                            81 3.18  62 3.19 140 3.20  20 3.22   8 3.30  84 3.31  65 3.31 141 3.35
   6  0.073  0.330  0.003- 231 1.93 234 1.95 154 1.97 291 1.98  79 3.04  24 3.13   3 3.14  21 3.15
                            81 3.19  82 3.21  84 3.23  63 3.23 141 3.26  66 3.27 139 3.30   9 3.35
   7  0.059  0.524  0.336- 292 1.93 158 1.96 235 1.98 232 1.98   4 3.10  10 3.16  22 3.17  64 3.20
                           143 3.20  82 3.21  86 3.21  85 3.24  67 3.24  83 3.25 142 3.26
   8  0.065  0.526  0.668- 236 1.93 293 1.94 233 1.97 159 1.97  83 3.10  65 3.12  11 3.15  84 3.17
                            23 3.18  87 3.20 143 3.21  68 3.22  26 3.23  86 3.24 144 3.29   5 3.30
   9  0.070  0.536  0.999- 294 1.95 237 1.96 234 1.98 157 2.01  27 3.10 144 3.12  12 3.12  24 3.13
                            82 3.15  84 3.21  66 3.22  87 3.24  85 3.27 142 3.30   6 3.35
  10  0.068  0.724  0.323- 235 1.91 295 1.95 238 2.02 161 2.08  85 2.92  25 3.14 145 3.16  88 3.16
                             7 3.16  67 3.20  70 3.21  86 3.28  13 3.31 146 3.34
  11  0.074  0.726  0.664- 236 1.89 239 1.94 162 1.99 296 2.02  86 3.08  87 3.08  26 3.08  29 3.13
                             8 3.15  89 3.17 146 3.20 147 3.22  68 3.26  14 3.32
  12  0.059  0.724  0.002- 297 1.93 160 1.95 240 1.99 237 2.00  90 3.11   9 3.12 145 3.12  69 3.19
                            27 3.24  88 3.25  85 3.26  15 3.27  72 3.27 147 3.29  87 3.32  30 3.35
  13  0.079  0.935  0.331- 238 1.96 226 1.96 298 2.00 164 2.03  88 3.12  16 3.18  28 3.20  73 3.22
                            77 3.23   1 3.23  76 3.24  70 3.25  89 3.28 148 3.28  10 3.31
  14  0.065  0.927  0.669- 227 1.95 165 1.96 299 1.98 239 2.02 149 3.09 150 3.15  78 3.18  77 3.23
                            89 3.24  29 3.25   2 3.26  74 3.27  11 3.32  71 3.33  17 3.33
  15  0.065  0.930  0.997- 240 1.93 228 1.97 300 1.98 163 1.98  90 3.04  75 3.15 150 3.17 148 3.17
                            30 3.18  78 3.20  76 3.21  18 3.21   3 3.23  88 3.26  12 3.27  72 3.34
  16  0.272  0.137  0.329- 244 1.92 167 1.99 226 1.99 241 2.00  19 3.09  95 3.09  91 3.12  31 3.17
                            13 3.18  76 3.23  92 3.24  94 3.26  28 3.28  77 3.34   1 3.36
  17  0.270  0.135  0.668- 242 1.98 168 1.99 245 2.00 227 2.03  20 3.12  35 3.16  93 3.16  32 3.18
                             2 3.19  78 3.21  77 3.24  92 3.25  96 3.28  14 3.33  95 3.34  29 3.36
  18  0.267  0.127  0.996- 246 1.94 228 1.96 166 1.98 243 2.01  30 3.08  96 3.11  76 3.15  93 3.19
                            15 3.21  78 3.22   3 3.22  36 3.23  91 3.28  94 3.30  33 3.31  21 3.33
  19  0.257  0.319  0.311- 244 1.95 229 1.97 247 2.07 170 2.09  34 2.64  79 2.93  94 2.98  16 3.09
                            97 3.15   1 3.18   4 3.21  95 3.36
  20  0.273  0.330  0.666- 245 1.90 230 1.96 248 1.97 171 2.11  23 3.08  35 3.11  17 3.12  38 3.19
                             5 3.22   2 3.22  95 3.28  99 3.29  81 3.31  96 3.33  80 3.35
  21  0.271  0.335  1.000- 249 1.95 231 1.95 169 1.99 246 2.00  94 3.12   6 3.15  39 3.15  99 3.15
                            96 3.17  97 3.19  24 3.21  79 3.24  36 3.24   3 3.24  81 3.26  18 3.33
  22  0.265  0.543  0.329- 173 1.92 232 1.97 247 1.99 250 2.00  34 2.67  25 3.14   7 3.17  82 3.20
                           101 3.21  40 3.22  37 3.23  97 3.24   4 3.25 100 3.26
  23  0.253  0.510  0.685- 174 1.89 233 1.93 248 1.98 251 2.14  98 2.77  84 2.91   5 3.00  99 3.01
                            20 3.08   8 3.18 102 3.21  83 3.33
  24  0.261  0.530  0.997- 172 1.88 249 1.95 234 1.95 252 2.04   6 3.13   9 3.13 102 3.15  84 3.15
                            97 3.16 100 3.17  99 3.20  27 3.20  21 3.21  39 3.23  82 3.23  42 3.26
  25  0.271  0.741  0.334- 253 1.92 176 1.96 235 1.98 250 2.02  28 3.08  40 3.10 101 3.11  22 3.14
                            10 3.14 104 3.17  85 3.19 103 3.19  43 3.25  86 3.30
  26  0.266  0.726  0.662- 177 1.92 254 1.94 236 1.95 251 2.27  11 3.08 101 3.09  29 3.19  87 3.19
                            86 3.20 104 3.22   8 3.23  44 3.24 102 3.26  41 3.27 105 3.31
  27  0.262  0.729  0.002- 255 1.93 252 1.95 175 1.96 237 1.96 100 3.03   9 3.10 103 3.16  45 3.18
                           102 3.19  24 3.20  12 3.24  85 3.24  87 3.26  42 3.28 105 3.29  30 3.29
  28  0.278  0.936  0.339- 179 1.93 253 1.95 241 1.96 238 2.04  43 3.04 104 3.08  25 3.08  92 3.12
                            13 3.20  89 3.23 103 3.25  91 3.26  31 3.28  16 3.28
  29  0.265  0.924  0.666- 254 1.95 180 1.97 239 1.98 242 2.03  89 3.10  11 3.13 105 3.13 104 3.15
                            44 3.17  26 3.19  14 3.25  32 3.26  93 3.29  92 3.33  17 3.36
  30  0.265  0.935  0.004- 178 1.91 240 1.95 243 1.99 255 2.01  18 3.08  90 3.08 103 3.12  88 3.13
                            15 3.18  45 3.18  91 3.24  27 3.29  33 3.31 105 3.31  93 3.34  12 3.35
  31  0.474  0.146  0.323- 259 1.91 241 1.95 256 1.97 182 2.03 109 2.98  91 3.05  49 3.08 110 3.10
                           106 3.16  16 3.17  46 3.19  43 3.21  28 3.28 107 3.32  92 3.36
  32  0.464  0.129  0.660- 242 1.93 257 1.95 260 1.98 183 1.98  92 3.10  47 3.15 107 3.16  93 3.17
                            17 3.18 108 3.22  44 3.22  35 3.24 111 3.26  29 3.26 110 3.27  50 3.36
  33  0.476  0.133  0.001- 258 1.93 261 1.98 181 2.01 243 2.01  48 3.11  45 3.18  36 3.19  51 3.21
                           111 3.21 109 3.25 106 3.26  91 3.26  93 3.29  30 3.31  18 3.31 108 3.31
  34  0.328  0.453  0.430- 170 1.93 188 2.01 173 2.04 247 2.15  98 2.50  19 2.64  22 2.67  37 2.78
                           113 3.22  95 3.23  80 3.28
  35  0.467  0.331  0.660- 245 1.94 263 1.97 186 2.00 260 2.02  53 3.10  20 3.11  38 3.16  17 3.16
                           110 3.22  32 3.24  95 3.25  50 3.26 113 3.31  96 3.34 114 3.35 111 3.35
  36  0.468  0.327  0.007- 184 1.88 261 1.96 246 1.96 264 1.97  94 3.02 109 3.10  96 3.14 114 3.14
                            54 3.18  33 3.19  18 3.23  21 3.24  51 3.24 112 3.28 111 3.36  39 3.36
  37  0.471  0.557  0.311- 262 1.86 265 1.98 247 2.07 188 2.22  34 2.78 115 2.94 112 2.97  97 3.06
                            40 3.09  55 3.16  52 3.22  22 3.23
  38  0.471  0.528  0.680- 189 1.92 266 1.95 263 1.97 248 1.98  98 2.76  99 3.07  53 3.09 114 3.10
                           117 3.10  35 3.16  20 3.19  56 3.26  41 3.28
  39  0.464  0.534  1.000- 249 1.89 264 1.95 267 2.02 187 2.08  99 3.10  42 3.13 114 3.14  21 3.15
                            97 3.17  54 3.18  24 3.23 112 3.24 117 3.27  57 3.32 115 3.34  36 3.36
  40  0.464  0.744  0.337- 268 1.93 191 1.94 265 1.95 250 1.96 101 3.08  37 3.09  25 3.10 119 3.12
                            43 3.19  58 3.21 116 3.22  22 3.22 118 3.22 115 3.34
  41  0.472  0.732  0.667- 192 1.90 269 1.92 266 2.00 251 2.16  98 2.93 117 3.17  59 3.20 116 3.21
                           119 3.22 120 3.23  44 3.23  56 3.24  26 3.27  38 3.28 102 3.32 101 3.32
  42  0.466  0.729  0.003- 190 1.89 267 1.94 270 1.97 252 1.99 100 3.01 115 3.04  39 3.13 120 3.21
                           102 3.24  57 3.24  24 3.26  45 3.26 117 3.28 118 3.28  27 3.28  60 3.33
  43  0.471  0.945  0.326- 256 1.93 268 1.96 253 1.96 194 2.03 106 2.94  28 3.04  46 3.06 107 3.10
                           118 3.18  40 3.19  31 3.21 103 3.25  25 3.25  58 3.26 104 3.33
  44  0.465  0.929  0.667- 195 1.93 257 1.95 269 1.98 254 1.98 108 3.11  59 3.16  29 3.17 104 3.18
                           105 3.19 119 3.21  32 3.22  41 3.23  26 3.24 120 3.25 107 3.26  47 3.29
  45  0.459  0.928  0.996- 255 1.97 270 1.99 258 2.00 193 2.03 105 3.14 120 3.16  33 3.18  30 3.18
                            27 3.18 103 3.19  42 3.26 108 3.30 118 3.31 106 3.34  48 3.36
  46  0.663  0.131  0.345- 256 1.87 197 1.92 274 1.99 271 2.05 107 3.05  43 3.06 125 3.14  64 3.18
                            31 3.19  58 3.20 122 3.21 106 3.23 124 3.30  49 3.30  61 3.35
  47  0.664  0.138  0.661- 275 1.92 198 1.96 257 1.97 272 2.00 125 3.08 108 3.15  32 3.15  50 3.15
                            65 3.22 107 3.25 126 3.27  59 3.27 123 3.29  62 3.29  44 3.29 122 3.30
  48  0.669  0.135  0.989- 276 1.93 273 1.96 258 2.00 196 2.03 123 3.08 126 3.10  33 3.11  63 3.17
                           108 3.19  51 3.20  60 3.23  66 3.25 121 3.25 124 3.35  45 3.36
  49  0.665  0.337  0.334- 259 1.88 277 1.93 200 2.00 274 2.01 128 2.99  31 3.08 110 3.11 109 3.15
                            67 3.18 127 3.21  52 3.23  64 3.24 124 3.26  46 3.30 125 3.34
  50  0.672  0.338  0.663- 278 1.94 260 1.97 275 2.00 201 2.00  53 3.09  68 3.10 129 3.13  47 3.15
                           125 3.19 128 3.19 126 3.21  65 3.21 111 3.25  35 3.26  32 3.36
  51  0.672  0.335  0.994- 279 1.94 276 1.95 261 1.97 199 2.03  69 3.06 126 3.09 111 3.18 127 3.19
                            48 3.20  33 3.21  66 3.23  36 3.24  54 3.25 129 3.28 124 3.33 109 3.33
  52  0.658  0.534  0.321- 262 1.83 203 2.00 280 2.04 277 2.06 112 2.98 127 3.15 130 3.15 113 3.21
                            37 3.22  55 3.22  49 3.23 131 3.25 128 3.28  67 3.31
  53  0.660  0.523  0.666- 263 1.93 278 1.93 204 1.97 281 2.00 129 3.05  38 3.09  50 3.09  35 3.10
                           132 3.16  71 3.19  56 3.24 128 3.26 131 3.26  68 3.29 113 3.36
  54  0.659  0.530  0.004- 202 1.91 264 1.97 282 1.99 279 2.00 127 3.12  72 3.16  69 3.17 114 3.18
                            39 3.18  36 3.18 130 3.21 132 3.23 112 3.24  57 3.25  51 3.25
  55  0.675  0.742  0.332- 283 1.92 206 1.96 280 1.99 265 2.05 116 3.12 133 3.15  37 3.16  73 3.18
                            58 3.18 134 3.19 131 3.20  52 3.22 115 3.23 130 3.26  70 3.27
  56  0.672  0.730  0.665- 281 1.90 207 1.97 284 1.97 266 2.16  71 3.06  74 3.13 134 3.14 116 3.15
                           132 3.17 131 3.17 117 3.19  53 3.24  41 3.24 135 3.24  38 3.26
  57  0.672  0.738  0.999- 205 1.91 282 1.93 285 1.96 267 2.01  72 3.08 115 3.15  60 3.18 130 3.19
                           117 3.21 135 3.21  75 3.23  42 3.24  54 3.25 132 3.28 133 3.28  39 3.32
  58  0.669  0.936  0.323- 283 1.93 271 1.94 268 1.96 209 2.08 118 3.04 121 3.13 133 3.14  61 3.15
                            55 3.18  46 3.20  40 3.21 122 3.25  43 3.26 119 3.34
  59  0.664  0.936  0.675- 210 1.88 269 1.98 272 2.00 284 2.01 123 3.05 120 3.15  44 3.16 135 3.18
                            41 3.20  62 3.20 122 3.21 119 3.25  74 3.25  47 3.27
  60  0.674  0.936  0.996- 285 1.95 273 1.97 208 2.02 270 2.06  63 3.16  57 3.18 123 3.18 121 3.20
                           120 3.20  75 3.21 135 3.21  48 3.23 118 3.29  42 3.33 133 3.35
  61  0.869  0.127  0.335- 212 1.93 286 1.95 271 1.98 289 2.02   1 3.07 139 3.13  58 3.15 122 3.22
                            73 3.22 140 3.22 137 3.23 136 3.24  64 3.29   4 3.29 121 3.34  46 3.35
  62  0.865  0.132  0.664- 290 1.92 213 1.95 287 1.95 272 1.98 140 3.11 137 3.13 122 3.15   5 3.19
                            59 3.20  65 3.21 123 3.22 138 3.23  74 3.25 141 3.28  47 3.29   2 3.30
  63  0.866  0.135  0.999- 273 1.94 291 1.96 288 2.00 211 2.01 141 3.08  60 3.16  66 3.17  48 3.17
                           136 3.18 121 3.18   6 3.23  75 3.24 139 3.26 123 3.27 138 3.27   3 3.30
  64  0.860  0.327  0.320- 274 1.93 289 1.94 292 2.01 215 2.10 124 2.97 139 3.04 142 3.11  46 3.18
                             7 3.20  49 3.24   4 3.29  61 3.29 125 3.31  67 3.33
  65  0.869  0.333  0.671- 275 1.93 293 1.95 216 1.99 290 2.03 143 3.11   8 3.12 126 3.18  68 3.18
                           125 3.19  62 3.21  50 3.21  47 3.22 140 3.23 141 3.24 144 3.30   5 3.31
  66  0.872  0.334  0.008- 214 1.92 291 1.99 294 2.01 276 2.02 142 3.08  63 3.17 124 3.21 144 3.22
                             9 3.22  51 3.23  48 3.25 139 3.25 141 3.27   6 3.27  69 3.31
  67  0.863  0.534  0.343- 218 1.92 277 1.95 295 2.00 292 2.02 146 3.05 128 3.09  70 3.16  49 3.18
                            10 3.20   7 3.24 143 3.26  52 3.31  64 3.33 142 3.35 145 3.36
  68  0.867  0.529  0.660- 293 1.94 296 1.95 278 1.97 219 1.97 146 3.09  50 3.10 143 3.15  71 3.18
                           129 3.18  65 3.18   8 3.22 147 3.22  11 3.26  53 3.29
  69  0.856  0.531  0.994- 279 1.92 217 1.97 297 2.00 294 2.02  51 3.06 144 3.09  72 3.11  54 3.17
                           129 3.17  12 3.19 127 3.23 147 3.24 145 3.26 142 3.30  66 3.31
  70  0.875  0.736  0.333- 295 1.93 280 1.96 298 1.97 221 2.00  73 3.14  67 3.16 145 3.18  10 3.21
                           148 3.22 149 3.23  13 3.25 130 3.25  55 3.27 146 3.29 131 3.34
  71  0.858  0.722  0.668- 281 1.94 222 1.95 299 2.02 296 2.03  56 3.06 147 3.10 149 3.13 132 3.16
                            68 3.18  53 3.19 150 3.22 131 3.28  74 3.29 146 3.30  14 3.33
  72  0.856  0.725  0.992- 282 1.94 220 1.97 300 2.01 297 2.01  57 3.08  69 3.11 130 3.14 132 3.14
                           150 3.14  54 3.16 147 3.23  12 3.27 145 3.29  75 3.30  15 3.34 148 3.36
  73  0.878  0.932  0.344- 224 1.96 298 1.97 286 1.99 283 2.03   1 3.01  70 3.14 134 3.16  55 3.18
                           137 3.19 149 3.21  13 3.22  61 3.22 133 3.28 148 3.33
  74  0.862  0.929  0.668- 225 1.94 299 1.97 284 1.97 287 2.00 135 3.07 134 3.10  56 3.13 138 3.21
                           137 3.23 150 3.24  62 3.25  59 3.25 149 3.26  14 3.27  71 3.29   2 3.32
  75  0.874  0.937  0.998- 300 1.95 223 1.96 288 2.00 285 2.02  15 3.15 136 3.15   3 3.16 135 3.21
                            60 3.21 133 3.21 138 3.21 148 3.23  57 3.23  63 3.24 150 3.25  72 3.30
  76  0.140  0.066  0.161- 163 1.96 166 1.97 226 2.00 151 2.00  18 3.15  88 3.19  91 3.19  15 3.21
                             1 3.21 148 3.23  16 3.23   3 3.23  13 3.24  94 3.27  79 3.28 136 3.32
  77  0.133  0.062  0.502- 227 1.99 164 2.02 152 2.02 167 2.04   2 3.12 137 3.18  92 3.23  14 3.23
                            13 3.23 149 3.24  17 3.24  95 3.25  89 3.26  80 3.27  16 3.34
  78  0.131  0.064  0.831- 153 1.94 165 1.98 228 1.98 168 2.03   3 3.15 138 3.16  81 3.17  14 3.18
                            15 3.20   2 3.21  17 3.21  18 3.22 150 3.24  90 3.29  96 3.33  93 3.33
  79  0.129  0.264  0.163- 151 1.95 154 1.97 229 1.98 169 1.99  19 2.93   6 3.04 139 3.08 136 3.16
                             1 3.19   3 3.22  21 3.24  76 3.28  97 3.28  82 3.29  94 3.31   4 3.33
  80  0.130  0.263  0.495- 170 1.95 155 1.96 152 1.97 230 1.99   4 3.09 137 3.10   5 3.13  83 3.20
                           140 3.20   2 3.20  77 3.27  95 3.28  34 3.28   1 3.33  20 3.35
  81  0.131  0.261  0.834- 153 1.90 231 1.93 156 1.98 171 2.00   3 3.10 138 3.11  78 3.17   5 3.18
                             6 3.19 141 3.20  84 3.23   2 3.24  21 3.26  20 3.31  99 3.33
  82  0.129  0.468  0.165- 154 1.92 232 1.93 157 1.94 172 2.01  85 3.15   9 3.15  22 3.20   6 3.21
                             7 3.21  97 3.22 139 3.23  24 3.23 142 3.23  79 3.29 100 3.30   4 3.30
  83  0.126  0.460  0.506- 155 1.91 233 1.92 158 1.94 173 2.15   8 3.10 143 3.11   5 3.13   4 3.15
                           140 3.19  80 3.20  86 3.21   7 3.25  23 3.33
  84  0.129  0.461  0.834- 174 1.93 159 1.95 234 1.97 156 2.00  23 2.91  24 3.15   8 3.17   9 3.21
                           141 3.21 144 3.21  81 3.23   6 3.23 102 3.25  87 3.26   5 3.31  99 3.33
  85  0.132  0.665  0.173- 157 1.93 235 1.96 175 1.98 160 1.99  10 2.92  82 3.15  25 3.19 103 3.19
                            88 3.21   7 3.24  27 3.24 100 3.25 145 3.25  12 3.26   9 3.27 142 3.27
  86  0.127  0.660  0.500- 161 1.90 158 1.94 236 1.97 176 2.02 146 3.04  11 3.08  89 3.18  26 3.20
                           101 3.20   7 3.21  83 3.21   8 3.24 143 3.26  10 3.28  25 3.30 104 3.36
  87  0.135  0.666  0.828- 162 1.92 237 1.96 177 1.98 159 2.01  11 3.08 102 3.15  90 3.17 105 3.19
                            26 3.19   8 3.20 144 3.21   9 3.24 147 3.25  84 3.26  27 3.26  12 3.32
  88  0.135  0.866  0.166- 163 1.95 238 1.98 160 1.98 178 2.00  13 3.12 103 3.13  30 3.13  10 3.16
                           148 3.17  76 3.19  85 3.21  12 3.25  15 3.26 145 3.27  91 3.31
  89  0.139  0.863  0.503- 239 1.91 179 1.93 164 1.99 161 1.99  29 3.10 104 3.11  11 3.17  86 3.18
                           149 3.19  28 3.23  14 3.24  92 3.25  77 3.26 146 3.26  13 3.28
  90  0.134  0.862  0.847- 240 1.90 180 2.01 165 2.03 162 2.05  15 3.04  30 3.08  12 3.11 105 3.17
                            87 3.17 150 3.21 147 3.22  78 3.29
  91  0.340  0.072  0.170- 241 1.92 166 1.95 181 1.96 178 1.99  31 3.05  16 3.12 109 3.17  76 3.19
                            30 3.24 103 3.24  94 3.25  28 3.26  33 3.26 106 3.27  18 3.28  88 3.31
  92  0.337  0.069  0.499- 182 1.90 167 1.91 242 2.01 179 2.02  32 3.10 107 3.11 110 3.12  28 3.12
                            95 3.18 104 3.21  77 3.23  16 3.24  89 3.25  17 3.25  29 3.33  31 3.36
  93  0.342  0.071  0.830- 243 1.96 183 1.98 168 1.98 180 2.06 111 3.10  96 3.14  17 3.16  32 3.17
                           108 3.18  18 3.19 105 3.24  33 3.29  29 3.29  78 3.33  30 3.34
  94  0.339  0.273  0.161- 184 1.95 244 1.96 169 2.01 166 2.04  19 2.98  36 3.02 112 3.08  21 3.12
                           109 3.21  91 3.25  16 3.26  97 3.27  76 3.27  18 3.30  79 3.31
  95  0.334  0.265  0.490- 170 1.95 167 1.95 185 1.96 245 2.03  16 3.09 110 3.12  92 3.18 113 3.19
                            34 3.23  35 3.25  77 3.25  80 3.28  20 3.28  17 3.34  19 3.36
  96  0.342  0.266  0.841- 186 1.94 246 1.95 168 1.95 171 2.05 114 2.96  18 3.11  36 3.14  93 3.14
                            21 3.17 111 3.20  99 3.25  17 3.28  20 3.33  78 3.33  35 3.34
  97  0.330  0.471  0.163- 187 1.92 169 1.94 172 1.99 247 2.06  37 3.06  19 3.15  24 3.16 100 3.16
                           112 3.17  39 3.17  21 3.19  82 3.22  22 3.24  94 3.27  79 3.28
  98  0.381  0.569  0.551- 248 1.94 251 1.95 188 2.12 173 2.27 266 2.31 101 2.38  34 2.50 116 2.57
                            38 2.76  23 2.77  41 2.93
  99  0.339  0.467  0.837- 189 1.93 171 1.97 249 1.98 174 2.02  23 3.01 114 3.05  38 3.07  39 3.10
                            21 3.15  24 3.20  96 3.25 102 3.27 117 3.28  20 3.29  81 3.33  84 3.33
 100  0.335  0.670  0.155- 190 1.94 175 1.95 250 1.99 172 1.99  42 3.01  27 3.03  97 3.16  24 3.17
                           103 3.19 115 3.23  85 3.25  22 3.26 118 3.28  82 3.30
 101  0.334  0.677  0.495- 176 1.86 191 1.95 251 1.95 173 2.08  98 2.38  40 3.08 104 3.08  26 3.09
                            25 3.11 119 3.20  86 3.20  22 3.21  41 3.32
 102  0.330  0.665  0.836- 252 1.91 177 1.94 174 1.94 192 2.01  87 3.15  24 3.15  27 3.19 120 3.20
                            23 3.21 105 3.22  42 3.24  84 3.25  26 3.26  99 3.27  41 3.32 117 3.36
 103  0.329  0.865  0.163- 175 1.91 178 1.94 253 1.96 193 1.98  30 3.12  88 3.13  27 3.16  45 3.19
                           100 3.19  25 3.19  85 3.19  91 3.24  43 3.25  28 3.25 106 3.29 118 3.34
 104  0.335  0.869  0.500- 179 1.88 254 1.96 194 1.96 176 2.00 107 3.07  28 3.08 101 3.08  89 3.11
                            29 3.15  25 3.17  44 3.18  92 3.21  26 3.22 119 3.27  43 3.33  86 3.36
 105  0.332  0.866  0.832- 180 1.96 195 1.99 255 2.02 177 2.05  29 3.13  45 3.14  90 3.17  87 3.19
                            44 3.19 102 3.22 120 3.22 108 3.23  93 3.24  27 3.29  30 3.31  26 3.31
 106  0.539  0.063  0.171- 256 1.92 196 1.94 193 1.96 181 2.00  43 2.94 121 3.06 118 3.07 124 3.16
                            31 3.16  46 3.23  33 3.26  91 3.27 103 3.29 109 3.34  45 3.34
 107  0.525  0.060  0.495- 194 1.95 197 1.97 182 2.00 257 2.03  46 3.05 104 3.07  43 3.10  92 3.11
                            32 3.16 119 3.20  47 3.25  44 3.26 110 3.27  31 3.32
 108  0.535  0.064  0.825- 183 1.95 198 1.95 195 1.96 258 2.01  44 3.11 123 3.12  47 3.15 111 3.15
                            93 3.18  48 3.19 120 3.21  32 3.22 105 3.23 126 3.26  45 3.30  33 3.31
 109  0.537  0.269  0.169- 259 1.90 184 1.96 181 2.01 199 2.02  31 2.98 127 3.07  36 3.10  49 3.15
                            91 3.17 124 3.21  94 3.21  33 3.25 112 3.30  51 3.33 106 3.34
 110  0.528  0.264  0.490- 182 1.95 185 1.96 200 2.02 260 2.11 128 3.08  31 3.10  49 3.11  95 3.12
                            92 3.12  35 3.22 107 3.27  32 3.27 113 3.30
 111  0.538  0.260  0.831- 183 1.89 201 1.95 261 2.01 186 2.10 126 3.07  93 3.10 108 3.15  51 3.18
                            96 3.20  33 3.21  50 3.25  32 3.26 114 3.26 129 3.27  35 3.35  36 3.36
 112  0.525  0.469  0.172- 262 1.82 184 1.98 187 2.00 202 2.05  37 2.97  52 2.98  94 3.08  97 3.17
                            39 3.24  54 3.24 127 3.26  36 3.28 109 3.30
 113  0.527  0.469  0.488- 185 1.90 203 1.91 263 2.08 188 2.18 131 3.10 128 3.16  95 3.19  52 3.21
                            34 3.22 110 3.30  35 3.31 116 3.33  53 3.36
 114  0.522  0.454  0.842- 186 1.93 189 1.95 264 1.95 204 2.02  96 2.96  99 3.05  38 3.10  39 3.14
                            36 3.14  54 3.18 132 3.24 111 3.26 129 3.29  35 3.35 117 3.36
 115  0.544  0.686  0.163- 265 1.89 190 1.93 205 1.96 187 2.07  37 2.94 118 3.04  42 3.04  57 3.15
                           133 3.18  55 3.23 100 3.23 130 3.30  39 3.34  40 3.34
 116  0.551  0.687  0.497- 206 1.84 188 1.99 191 2.03 266 2.04  98 2.57 134 2.96 119 3.04 131 3.04
                            55 3.12  56 3.15  41 3.21  40 3.22 113 3.33
 117  0.542  0.671  0.832- 207 1.92 189 1.96 267 1.97 192 2.03 132 3.09  38 3.10 120 3.16  41 3.17
                           135 3.19  56 3.19  57 3.21  39 3.27  42 3.28  99 3.28 102 3.36 114 3.36
 118  0.540  0.873  0.168- 190 1.97 268 1.97 193 2.01 208 2.02  58 3.04 115 3.04 106 3.07 121 3.11
                            43 3.18  40 3.22  42 3.28 100 3.28  60 3.29  45 3.31 103 3.34
 119  0.539  0.869  0.502- 191 1.87 269 1.99 194 1.99 209 2.00 116 3.04 122 3.07  40 3.12 107 3.20
                           101 3.20  44 3.21  41 3.22  59 3.25 104 3.27 134 3.30  58 3.34
 120  0.531  0.862  0.837- 270 1.97 195 1.97 210 2.00 192 2.02  59 3.15  45 3.16 117 3.16  60 3.20
                           102 3.20 108 3.21  42 3.21 105 3.22  41 3.23  44 3.25 123 3.26 135 3.35
 121  0.731  0.068  0.162- 196 1.91 208 1.93 211 1.98 271 2.04 106 3.06 118 3.11 124 3.11  58 3.13
                            63 3.18  60 3.20 139 3.22  48 3.25 136 3.28 133 3.29  61 3.34
 122  0.734  0.055  0.501- 209 1.92 272 1.95 212 1.99 197 2.00 119 3.07 134 3.14  62 3.15 137 3.19
                            59 3.21  46 3.21  61 3.22 140 3.24  58 3.25  47 3.30
 123  0.731  0.067  0.830- 273 1.93 198 1.99 210 2.00 213 2.00  59 3.05  48 3.08 108 3.12 141 3.18
                            60 3.18  62 3.22 126 3.25 120 3.26  63 3.27  47 3.29 135 3.30 138 3.31
 124  0.732  0.261  0.170- 199 1.93 274 1.93 214 2.01 196 2.02  64 2.97 121 3.11 106 3.16 142 3.21
                            66 3.21 109 3.21  49 3.26 127 3.30  46 3.30 139 3.30  51 3.33  48 3.35
 125  0.742  0.268  0.503- 275 1.92 200 1.95 215 1.95 197 2.13 143 2.99  47 3.08 140 3.09  46 3.14
                            50 3.19  65 3.19 128 3.27  64 3.31  49 3.34
 126  0.733  0.270  0.832- 201 1.88 276 1.97 216 1.99 198 1.99 111 3.07  51 3.09  48 3.10  65 3.18
                            50 3.21 144 3.22 129 3.22 123 3.25 108 3.26  47 3.27 141 3.28
 127  0.725  0.462  0.163- 199 1.96 202 2.00 217 2.02 277 2.03 109 3.07  54 3.12  52 3.15  51 3.19
                            49 3.21 142 3.22  69 3.23 130 3.26 112 3.26 145 3.28 124 3.30
 128  0.717  0.458  0.491- 200 1.91 203 2.01 278 2.06 218 2.09  49 2.99 110 3.08  67 3.09 113 3.16
                           131 3.16  50 3.19  53 3.26 125 3.27  52 3.28
 129  0.733  0.470  0.824- 204 1.93 219 1.95 201 1.99 279 2.03 132 3.03  53 3.05  50 3.13 147 3.17
                            69 3.17  68 3.18 126 3.22 144 3.26 111 3.27  51 3.28 114 3.29
 130  0.742  0.673  0.163- 220 1.95 280 2.00 202 2.00 205 2.03 145 3.10  72 3.14 148 3.14  52 3.15
                           133 3.18  57 3.19  54 3.21  70 3.25 127 3.26  55 3.26 115 3.30
 131  0.723  0.657  0.497- 206 1.89 203 1.91 281 1.99 221 2.11 116 3.04 113 3.10 128 3.16  56 3.17
                           134 3.19  55 3.20  52 3.25  53 3.26  71 3.28  70 3.34 149 3.34
 132  0.724  0.654  0.830- 204 1.90 207 1.96 282 1.96 222 1.99 129 3.03 117 3.09  72 3.14  53 3.16
                            71 3.16  56 3.17  54 3.23 114 3.24 147 3.28  57 3.28 135 3.31 150 3.34
 133  0.750  0.874  0.170- 223 1.93 205 1.97 283 2.03 208 2.04 136 3.05 148 3.10  58 3.14  55 3.15
                           130 3.18 115 3.18  75 3.21  73 3.28  57 3.28 121 3.29  60 3.35
 134  0.741  0.863  0.503- 206 1.95 224 1.99 284 2.00 209 2.00 116 2.96  74 3.10 122 3.14  56 3.14
                            73 3.16  55 3.19 131 3.19 149 3.23 137 3.26 119 3.30
 135  0.741  0.868  0.831- 285 1.92 225 1.95 207 1.99 210 2.00  74 3.07 150 3.17  59 3.18 138 3.19
                           117 3.19  75 3.21  60 3.21  57 3.21  56 3.24 123 3.30 132 3.31 120 3.35
 136  0.934  0.067  0.162- 211 1.92 223 1.93 286 1.96 151 1.99 133 3.05   1 3.06 139 3.09  75 3.15
                            79 3.16  63 3.18  61 3.24   3 3.25 148 3.27 121 3.28  76 3.32
 137  0.939  0.070  0.506- 287 1.93 152 1.95 224 1.99 212 2.00   2 3.07  80 3.10  62 3.13 140 3.15
                            77 3.18  73 3.19 122 3.19  61 3.23  74 3.23 134 3.26   1 3.32
 138  0.937  0.069  0.830- 288 1.95 225 1.96 153 2.00 213 2.02  81 3.11 141 3.13  78 3.16 135 3.19
                             3 3.19  74 3.21  75 3.21  62 3.23   2 3.24  63 3.27 123 3.31 150 3.34
 139  0.937  0.260  0.174- 289 1.94 211 1.95 154 1.96 214 2.05  64 3.04  79 3.08 136 3.09  61 3.13
                             4 3.18 121 3.22  82 3.23  66 3.25  63 3.26   6 3.30 124 3.30
 140  0.930  0.261  0.502- 290 1.93 212 1.95 215 1.95 155 1.97 143 3.09 125 3.09  62 3.11 137 3.15
                            83 3.19  80 3.20   5 3.20   4 3.22  61 3.22  65 3.23 122 3.24
 141  0.932  0.260  0.838- 213 1.93 291 1.95 216 1.97 156 2.01  63 3.08 138 3.13 123 3.18  81 3.20
                            84 3.21  65 3.24   6 3.26  66 3.27  62 3.28 126 3.28 144 3.34   5 3.35
 142  0.926  0.465  0.165- 217 1.96 214 1.96 292 2.00 157 2.02  66 3.08  64 3.11 145 3.18 124 3.21
                           127 3.22  82 3.23   7 3.26  85 3.27   9 3.30  69 3.30  67 3.35
 143  0.929  0.452  0.503- 215 1.88 293 1.93 218 1.99 158 2.02 125 2.99 140 3.09  83 3.11  65 3.11
                            68 3.15   7 3.20   8 3.21  67 3.26  86 3.26 146 3.27
 144  0.934  0.469  0.842- 294 1.94 159 1.97 219 2.01 216 2.03  69 3.09   9 3.12 147 3.17  84 3.21
                            87 3.21  66 3.22 126 3.22 129 3.26   8 3.29  65 3.30 141 3.34
 145  0.930  0.665  0.164- 220 1.96 160 1.98 295 1.99 217 2.01 130 3.10  12 3.12  10 3.16 148 3.18
                            70 3.18 142 3.18  85 3.25  69 3.26  88 3.27 127 3.28  72 3.29  67 3.36
 146  0.938  0.659  0.501- 296 1.96 218 1.99 221 2.01 161 2.01  86 3.04  67 3.05  68 3.09 149 3.16
                            11 3.20  89 3.26 143 3.27  70 3.29  71 3.30  10 3.34
 147  0.933  0.665  0.826- 222 1.92 162 1.95 297 1.96 219 2.00  71 3.10 150 3.13 129 3.17 144 3.17
                            11 3.22  68 3.22  90 3.22  72 3.23  69 3.24  87 3.25 132 3.28  12 3.29
 148  0.938  0.866  0.164- 223 1.94 163 1.95 220 1.97 298 2.00 133 3.10 130 3.14  88 3.17  15 3.17
                           145 3.18  70 3.22  75 3.23  76 3.23 136 3.27  13 3.28  73 3.33  72 3.36
 149  0.938  0.856  0.508- 299 1.95 221 1.96 164 1.98 224 2.02  14 3.09  71 3.13 146 3.16  89 3.19
                            73 3.21  70 3.23 134 3.23  77 3.24  74 3.26 131 3.34
 150  0.934  0.859  0.832- 300 1.96 165 1.97 222 2.00 225 2.00 147 3.13  72 3.14  14 3.15 135 3.17
                            15 3.17  90 3.21  71 3.22  74 3.24  78 3.24  75 3.25 132 3.34 138 3.34
 151  0.070  0.133  0.121-  79 1.95   3 1.99 136 1.99  76 2.00
 152  0.066  0.130  0.454- 137 1.95  80 1.97  77 2.02   1 2.07
 153  0.072  0.135  0.788-  81 1.90  78 1.94   2 1.97 138 2.00
 154  0.066  0.337  0.127-  82 1.92 139 1.96  79 1.97   6 1.97
 155  0.063  0.332  0.462-  83 1.91   4 1.94  80 1.96 140 1.97
 156  0.064  0.327  0.788-   5 1.96  81 1.98  84 2.00 141 2.01
 157  0.065  0.537  0.127-  85 1.93  82 1.94   9 2.01 142 2.02
 158  0.065  0.528  0.460-  86 1.94  83 1.94   7 1.96 143 2.02
 159  0.064  0.528  0.793-  84 1.95   8 1.97 144 1.97  87 2.01
 160  0.065  0.731  0.126-  12 1.95 145 1.98  88 1.98  85 1.99
 161  0.073  0.731  0.455-  86 1.90  89 1.99 146 2.01  10 2.08
 162  0.067  0.729  0.791-  87 1.92 147 1.95  11 1.99  90 2.05
 163  0.070  0.932  0.123- 148 1.95  88 1.95  76 1.96  15 1.98
 164  0.069  0.926  0.460- 149 1.98  89 1.99  77 2.02  13 2.03
 165  0.068  0.929  0.794-  14 1.96 150 1.97  78 1.98  90 2.03
 166  0.274  0.134  0.122-  91 1.95  76 1.97  18 1.98  94 2.04
 167  0.270  0.130  0.456-  92 1.91  95 1.95  16 1.99  77 2.04
 168  0.271  0.137  0.795-  96 1.95  93 1.98  17 1.99  78 2.03
 169  0.266  0.338  0.126-  97 1.94  79 1.99  21 1.99  94 2.01
 170  0.256  0.315  0.444-  34 1.93  95 1.95  80 1.95  19 2.09
 171  0.268  0.331  0.799-  99 1.97  81 2.00  96 2.05  20 2.11
 172  0.261  0.535  0.116-  24 1.88  97 1.99 100 1.99  82 2.01
 173  0.267  0.536  0.451-  22 1.92  34 2.04 101 2.08  83 2.15  98 2.27
 174  0.264  0.531  0.804-  23 1.89  84 1.93 102 1.94  99 2.02
 175  0.264  0.734  0.126- 103 1.91 100 1.95  27 1.96  85 1.98
 176  0.264  0.733  0.458- 101 1.86  25 1.96 104 2.00  86 2.02
 177  0.268  0.729  0.784-  26 1.92 102 1.94  87 1.98 105 2.05
 178  0.271  0.939  0.125-  30 1.91 103 1.94  91 1.99  88 2.00
 179  0.270  0.930  0.462- 104 1.88  28 1.93  89 1.93  92 2.02
 180  0.264  0.930  0.791- 105 1.96  29 1.97  90 2.01  93 2.06
 181  0.473  0.132  0.129-  91 1.96 106 2.00 109 2.01  33 2.01
 182  0.462  0.131  0.451-  92 1.90 110 1.95 107 2.00  31 2.03
 183  0.474  0.135  0.785- 111 1.89 108 1.95  93 1.98  32 1.98
 184  0.473  0.337  0.126-  36 1.88  94 1.95 109 1.96 112 1.98
 185  0.469  0.339  0.453- 113 1.90 110 1.96  95 1.96
 186  0.467  0.331  0.787- 114 1.93  96 1.94  35 2.00 111 2.10
 187  0.463  0.542  0.131-  97 1.92 112 2.00 115 2.07  39 2.08
 188  0.463  0.556  0.452- 116 1.99  34 2.01  98 2.12 113 2.18  37 2.22
 189  0.472  0.535  0.802-  38 1.92  99 1.93 114 1.95 117 1.96
 190  0.469  0.742  0.122-  42 1.89 115 1.93 100 1.94 118 1.97
 191  0.468  0.743  0.461- 119 1.87  40 1.94 101 1.95 116 2.03
 192  0.463  0.729  0.787-  41 1.90 102 2.01 120 2.02 117 2.03
 193  0.464  0.932  0.125- 106 1.96 103 1.98 118 2.01  45 2.03
 194  0.466  0.928  0.454- 107 1.95 104 1.96 119 1.99  43 2.03
 195  0.466  0.929  0.789-  44 1.93 108 1.96 120 1.97 105 1.99
 196  0.664  0.129  0.118- 121 1.91 106 1.94 124 2.02  48 2.03
 197  0.662  0.121  0.466-  46 1.92 107 1.97 122 2.00 125 2.13
 198  0.668  0.137  0.785- 108 1.95  47 1.96 123 1.99 126 1.99
 199  0.672  0.330  0.123- 124 1.93 127 1.96 109 2.02  51 2.03
 200  0.668  0.326  0.460- 128 1.91 125 1.95  49 2.00 110 2.02
 201  0.670  0.333  0.791- 126 1.88 111 1.95 129 1.99  50 2.00
 202  0.662  0.537  0.124-  54 1.91 130 2.00 127 2.00 112 2.05
 203  0.656  0.532  0.448- 131 1.91 113 1.91  52 2.00 128 2.01
 204  0.655  0.525  0.791- 132 1.90 129 1.93  53 1.97 114 2.02
 205  0.676  0.744  0.121-  57 1.91 115 1.96 133 1.97 130 2.03
 206  0.674  0.734  0.456- 116 1.84 131 1.89 134 1.95  55 1.96
 207  0.671  0.733  0.790- 117 1.92 132 1.96  56 1.97 135 1.99
 208  0.676  0.937  0.124- 121 1.93 118 2.02  60 2.02 133 2.04
 209  0.672  0.927  0.455- 122 1.92 119 2.00 134 2.00  58 2.08
 210  0.666  0.929  0.794-  59 1.88 120 2.00 135 2.00 123 2.00
 211  0.867  0.132  0.127- 136 1.92 139 1.95 121 1.98  63 2.01
 212  0.867  0.130  0.458-  61 1.93 140 1.95 122 1.99 137 2.00
 213  0.866  0.134  0.787- 141 1.93  62 1.95 123 2.00 138 2.02
 214  0.869  0.331  0.130-  66 1.92 142 1.96 124 2.01 139 2.05
 215  0.870  0.329  0.453- 143 1.88 140 1.95 125 1.95  64 2.10
 216  0.870  0.332  0.797- 141 1.97 126 1.99  65 1.99 144 2.03
 217  0.861  0.530  0.119- 142 1.96  69 1.97 145 2.01 127 2.02
 218  0.864  0.523  0.465-  67 1.92 146 1.99 143 1.99 128 2.09
 219  0.866  0.529  0.785- 129 1.95  68 1.97 147 2.00 144 2.01
 220  0.871  0.735  0.116- 130 1.95 145 1.96 148 1.97  72 1.97
 221  0.868  0.726  0.460- 149 1.96  70 2.00 146 2.01 131 2.11
 222  0.860  0.724  0.792- 147 1.92  71 1.95 132 1.99 150 2.00
 223  0.877  0.936  0.122- 133 1.93 136 1.93 148 1.94  75 1.96
 224  0.878  0.933  0.469-  73 1.96 137 1.99 134 1.99 149 2.02
 225  0.874  0.935  0.792-  74 1.94 135 1.95 138 1.96 150 2.00
 226  0.137  0.067  0.288-  13 1.96  16 1.99   1 1.99  76 2.00
 227  0.132  0.060  0.629-  14 1.95   2 1.95  77 1.99  17 2.03
 228  0.134  0.064  0.957-   3 1.94  18 1.96  15 1.97  78 1.98
 229  0.118  0.259  0.288-   4 1.96   1 1.96  19 1.97  79 1.98
 230  0.142  0.266  0.621-   5 1.92  20 1.96   2 1.98  80 1.99
 231  0.140  0.269  0.956-   6 1.93  81 1.93  21 1.95   3 1.99
 232  0.132  0.465  0.288-  82 1.93  22 1.97   4 1.97   7 1.98
 233  0.131  0.458  0.628-  83 1.92  23 1.93   5 1.96   8 1.97
 234  0.128  0.460  0.959-   6 1.95  24 1.95  84 1.97   9 1.98
 235  0.136  0.659  0.297-  10 1.91  85 1.96  25 1.98   7 1.98
 236  0.132  0.655  0.625-  11 1.89   8 1.93  26 1.95  86 1.97
 237  0.133  0.667  0.953-  87 1.96   9 1.96  27 1.96  12 2.00
 238  0.142  0.864  0.291-  13 1.96  88 1.98  10 2.02  28 2.04
 239  0.131  0.857  0.625-  89 1.91  11 1.94  29 1.98  14 2.02
 240  0.132  0.862  0.967-  90 1.90  15 1.93  30 1.95  12 1.99
 241  0.340  0.067  0.292-  91 1.92  31 1.95  28 1.96  16 2.00
 242  0.331  0.062  0.626-  32 1.93  17 1.98  92 2.01  29 2.03
 243  0.342  0.065  0.954-  93 1.96  30 1.99  18 2.01  33 2.01
 244  0.338  0.265  0.285-  16 1.92  19 1.95  94 1.96
 245  0.336  0.268  0.618-  20 1.90  35 1.94  17 2.00  95 2.03
 246  0.335  0.262  0.965-  18 1.94  96 1.95  36 1.96  21 2.00
 247  0.325  0.466  0.294-  22 1.99  97 2.06  19 2.07  37 2.07  34 2.15
 248  0.339  0.468  0.635-  98 1.94  20 1.97  38 1.98  23 1.98
 249  0.334  0.468  0.962-  39 1.89  21 1.95  24 1.95  99 1.98
 250  0.338  0.677  0.281-  40 1.96 100 1.99  22 2.00  25 2.02
 251  0.332  0.639  0.614-  98 1.95 101 1.95  23 2.14  41 2.16  26 2.27
 252  0.333  0.669  0.958- 102 1.91  27 1.95  42 1.99  24 2.04
 253  0.338  0.869  0.287-  25 1.92  28 1.95  43 1.96 103 1.96
 254  0.331  0.858  0.624-  26 1.94  29 1.95 104 1.96  44 1.98
 255  0.324  0.859  0.960-  27 1.93  45 1.97  30 2.01 105 2.02
 256  0.543  0.078  0.293-  46 1.87 106 1.92  43 1.93  31 1.97
 257  0.530  0.061  0.624-  32 1.95  44 1.95  47 1.97 107 2.03
 258  0.532  0.062  0.952-  33 1.93  45 2.00  48 2.00 108 2.01
 259  0.540  0.277  0.289-  49 1.88 109 1.90  31 1.91
 260  0.539  0.265  0.623-  50 1.97  32 1.98  35 2.02 110 2.11
 261  0.537  0.267  0.958-  36 1.96  51 1.97  33 1.98 111 2.01
 262  0.535  0.490  0.286- 112 1.82  52 1.83  37 1.86
 263  0.531  0.465  0.620-  53 1.93  38 1.97  35 1.97 113 2.08
 264  0.524  0.460  0.966- 114 1.95  39 1.95  36 1.97  54 1.97
 265  0.541  0.696  0.283- 115 1.89  40 1.95  37 1.98  55 2.05
 266  0.525  0.652  0.623-  38 1.95  41 2.00 116 2.04  56 2.16  98 2.31
 267  0.536  0.670  0.957-  42 1.94 117 1.97  57 2.01  39 2.02
 268  0.533  0.872  0.293-  40 1.93  43 1.96  58 1.96 118 1.97
 269  0.533  0.863  0.628-  41 1.92  44 1.98  59 1.98 119 1.99
 270  0.531  0.862  0.962-  42 1.97 120 1.97  45 1.99  60 2.06
 271  0.736  0.071  0.291-  58 1.94  61 1.98 121 2.04  46 2.05
 272  0.731  0.067  0.624- 122 1.95  62 1.98  47 2.00  59 2.00
 273  0.738  0.069  0.953- 123 1.93  63 1.94  48 1.96  60 1.97
 274  0.725  0.261  0.292-  64 1.93 124 1.93  46 1.99  49 2.01
 275  0.740  0.270  0.625-  47 1.92 125 1.92  65 1.93  50 2.00
 276  0.739  0.268  0.957-  48 1.93  51 1.95 126 1.97  66 2.02
 277  0.736  0.467  0.291-  49 1.93  67 1.95 127 2.03  52 2.06
 278  0.733  0.468  0.621-  53 1.93  50 1.94  68 1.97 128 2.06
 279  0.726  0.466  0.953-  69 1.92  51 1.94  54 2.00 129 2.03
 280  0.743  0.675  0.290-  70 1.96  55 1.99 130 2.00  52 2.04
 281  0.727  0.658  0.623-  56 1.90  71 1.94 131 1.99  53 2.00
 282  0.724  0.661  0.955-  57 1.93  72 1.94 132 1.96  54 1.99
 283  0.743  0.874  0.299-  55 1.92  58 1.93  73 2.03 133 2.03
 284  0.728  0.865  0.630-  56 1.97  74 1.97 134 2.00  59 2.01
 285  0.738  0.868  0.953- 135 1.92  60 1.95  57 1.96  75 2.02
 286  0.929  0.059  0.286-   1 1.88  61 1.95 136 1.96  73 1.99
 287  0.933  0.065  0.628- 137 1.93  62 1.95   2 1.99  74 2.00
 288  0.938  0.072  0.954- 138 1.95   3 1.96  63 2.00  75 2.00
 289  0.936  0.266  0.298-  64 1.94 139 1.94   4 1.96  61 2.02
 290  0.935  0.262  0.625-  62 1.92 140 1.93   5 1.98  65 2.03
 291  0.938  0.268  0.961- 141 1.95  63 1.96   6 1.98  66 1.99
 292  0.930  0.467  0.292-   7 1.93 142 2.00  64 2.01  67 2.02
 293  0.934  0.463  0.625- 143 1.93  68 1.94   8 1.94  65 1.95
 294  0.936  0.470  0.965- 144 1.94   9 1.95  66 2.01  69 2.02
 295  0.933  0.665  0.291-  70 1.93  10 1.95 145 1.99  67 2.00
 296  0.937  0.664  0.625-  68 1.95 146 1.96  11 2.02  71 2.03
 297  0.933  0.666  0.950-  12 1.93 147 1.96  69 2.00  72 2.01
 298  0.943  0.869  0.291-  70 1.97  73 1.97 148 2.00  13 2.00
 299  0.930  0.861  0.632- 149 1.95  74 1.97  14 1.98  71 2.02
 300  0.931  0.863  0.957-  75 1.95 150 1.96  15 1.98  72 2.01
 

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)
     0.057671217  0.124014958  0.322917557
     0.070549736  0.132533505  0.662080597
     0.070371706  0.133299900  0.994779490
     0.068305678  0.336368232  0.338918109
     0.069650273  0.322873967  0.663321939
     0.072720931  0.329678057  0.002744979
     0.058945456  0.523789497  0.335547532
     0.064620867  0.525500183  0.667900640
     0.070168811  0.536438980  0.998962523
     0.067939318  0.724051622  0.322801798
     0.074264509  0.725878254  0.664452461
     0.059166519  0.724401911  0.002035721
     0.079199894  0.934886726  0.330883329
     0.064915507  0.927366408  0.668952744
     0.065366069  0.930204698  0.996516475
     0.272485697  0.136673826  0.329443768
     0.270256423  0.135230734  0.668394811
     0.267379457  0.126810814  0.995868246
     0.256574017  0.319076239  0.311179103
     0.273061957  0.330396768  0.665581614
     0.270922010  0.335357194  0.999886354
     0.264620695  0.543319786  0.328758374
     0.252956685  0.509977520  0.685105211
     0.261278382  0.529564363  0.996805737
     0.270761609  0.741274236  0.333621485
     0.265721597  0.725933185  0.661651853
     0.262469106  0.728974267  0.002098744
     0.278320544  0.936215573  0.339000838
     0.264784491  0.923537728  0.666370684
     0.264800130  0.934528807  0.003998862
     0.473972097  0.145897613  0.323281994
     0.464323164  0.129146500  0.659696883
     0.476125164  0.133286480  0.001307478
     0.327564877  0.453005294  0.429602815
     0.466704119  0.331397496  0.659703056
     0.467573891  0.326878088  0.006828060
     0.471124517  0.556976321  0.311150786
     0.470881000  0.528476813  0.680370081
     0.463667198  0.533562811  0.999712346
     0.464188259  0.743543672  0.337349755
     0.471574413  0.732166833  0.666991660
     0.466451670  0.729214166  0.002981236
     0.471012550  0.945053968  0.326304326
     0.464742998  0.929357347  0.666844093
     0.458794108  0.927915674  0.996439878
     0.663020420  0.131240706  0.344712894
     0.664371954  0.138492261  0.660683327
     0.669331926  0.134592240  0.988901289
     0.665201052  0.337250916  0.333779899
     0.672365872  0.337984974  0.663204774
     0.672405337  0.334971366  0.994296131
     0.658275566  0.534065298  0.320770740
     0.659654602  0.523293016  0.666363936
     0.658966114  0.529761919  0.003567164
     0.674989970  0.741939507  0.331957522
     0.672210739  0.730439373  0.664791628
     0.672152082  0.737812133  0.999467329
     0.669182448  0.936389972  0.323341066
     0.664136004  0.935944516  0.675333641
     0.673620459  0.935972264  0.995759630
     0.868753183  0.127306539  0.334967150
     0.865266721  0.131617128  0.663554915
     0.866458785  0.134961576  0.999255211
     0.860228513  0.326599948  0.320223624
     0.869137727  0.332887995  0.670506328
     0.872039252  0.334417527  0.008041571
     0.862829210  0.533868621  0.343018537
     0.866649245  0.529225960  0.659922765
     0.856161692  0.531202444  0.993801753
     0.875134770  0.735763781  0.332599776
     0.857515947  0.721648830  0.667682989
     0.856288737  0.724564638  0.991740299
     0.878448152  0.932324989  0.343897648
     0.862307998  0.928546678  0.668418017
     0.873593859  0.937413145  0.997916547
     0.139557618  0.065916361  0.160994577
     0.133033694  0.062342824  0.502072726
     0.131071179  0.064087789  0.830968543
     0.129395968  0.264337502  0.162918725
     0.129783024  0.263439292  0.494949577
     0.130604869  0.261043381  0.833814819
     0.128531353  0.467977435  0.164901371
     0.126380793  0.459911463  0.506412147
     0.129499792  0.461025347  0.833978036
     0.132135963  0.665324995  0.172606066
     0.127046102  0.659633186  0.500000844
     0.135380895  0.666102906  0.828391494
     0.135019655  0.865855175  0.166170374
     0.139348752  0.863086527  0.503496623
     0.133933293  0.861667287  0.846599825
     0.340467152  0.071811871  0.170194827
     0.336530999  0.068730286  0.498567313
     0.341711261  0.071210943  0.829602628
     0.339137180  0.272764723  0.161134308
     0.334331814  0.264750359  0.489750843
     0.342159064  0.266354816  0.841384121
     0.330062461  0.471324132  0.162937046
     0.381202518  0.568726991  0.550614959
     0.339349046  0.466508325  0.836598264
     0.335497857  0.670149151  0.155153824
     0.333912829  0.676580975  0.495241654
     0.330056429  0.664803076  0.836389204
     0.328795114  0.864795526  0.162930544
     0.335486879  0.868626639  0.500336027
     0.331954529  0.865531387  0.831794080
     0.538709232  0.062874862  0.171406037
     0.525335531  0.060382729  0.494968969
     0.535384315  0.063511110  0.824522321
     0.536920585  0.269427596  0.168678093
     0.527750302  0.264435153  0.489738947
     0.537801901  0.260180689  0.831180451
     0.525424743  0.468549150  0.172346848
     0.526634990  0.468794868  0.488473609
     0.522108158  0.454173049  0.842432875
     0.543614593  0.685923212  0.163267224
     0.551088546  0.686742115  0.496801886
     0.541703157  0.671494670  0.831559854
     0.540033986  0.872858608  0.167975059
     0.538581582  0.868678587  0.501612519
     0.530570541  0.862238654  0.836503632
     0.730721003  0.067850055  0.161763832
     0.733894361  0.054541587  0.501129348
     0.730641409  0.066982659  0.830165699
     0.732101638  0.261486816  0.169756263
     0.741556813  0.268157463  0.502500049
     0.733145102  0.270032414  0.832405860
     0.724655776  0.462336457  0.162655103
     0.717116289  0.457522244  0.490675047
     0.733356413  0.470238105  0.824032873
     0.741573646  0.672641615  0.163217224
     0.723151494  0.656819137  0.496589667
     0.724089966  0.653841155  0.830354337
     0.749534363  0.873673972  0.169631563
     0.741001800  0.863302537  0.503463473
     0.741468287  0.867851741  0.831181274
     0.934035176  0.067146680  0.161968583
     0.939194378  0.069639342  0.505566884
     0.936782914  0.068561525  0.830239088
     0.936659171  0.260308077  0.174336592
     0.929897061  0.260566512  0.502264226
     0.931673232  0.260296184  0.837810455
     0.926305530  0.465166108  0.165418824
     0.929283081  0.452119560  0.503099432
     0.934199116  0.468953776  0.841838173
     0.930122981  0.664887466  0.163974838
     0.938050055  0.659359326  0.501076021
     0.932739740  0.664662856  0.825698486
     0.938127970  0.866228579  0.163870907
     0.937869116  0.855730301  0.508379464
     0.933778223  0.859412790  0.832093607
     0.069540905  0.132582911  0.121414065
     0.065997225  0.129711637  0.453959715
     0.071949021  0.135082191  0.787502435
     0.066325724  0.336647797  0.127428519
     0.063399503  0.332363922  0.461908965
     0.064309851  0.327202826  0.787510656
     0.064543285  0.536592364  0.126731055
     0.065420285  0.527959280  0.459745180
     0.064089957  0.527619034  0.792919284
     0.065356922  0.731313263  0.125761596
     0.072692827  0.731058841  0.454896967
     0.067035639  0.728966483  0.790883055
     0.070046631  0.932170965  0.122535896
     0.068733868  0.926047620  0.459581191
     0.068117630  0.928655631  0.793628483
     0.273919666  0.133777859  0.121698100
     0.269692929  0.130004910  0.455666185
     0.270799790  0.136714249  0.795025962
     0.265659509  0.338159653  0.126166274
     0.256205108  0.315193336  0.443850342
     0.268399717  0.331427721  0.799306400
     0.261381260  0.534873154  0.115899427
     0.266791080  0.535790315  0.450751109
     0.263579563  0.530550448  0.803519485
     0.263831933  0.734132006  0.126401489
     0.264116717  0.733159686  0.457759397
     0.268413791  0.728741528  0.783724082
     0.270562526  0.938811477  0.125191291
     0.269580100  0.929952475  0.461505160
     0.263713548  0.930267235  0.791074259
     0.472875921  0.132310101  0.129237134
     0.461633582  0.131416018  0.451337445
     0.474186943  0.134556937  0.785198554
     0.473112331  0.337468387  0.125848620
     0.468552324  0.338946527  0.452572530
     0.466683213  0.331168525  0.786826652
     0.463090562  0.541951107  0.131380165
     0.463395942  0.555724149  0.451797754
     0.471920070  0.534695391  0.801955624
     0.469370784  0.741650683  0.122449658
     0.468301823  0.742742424  0.460783858
     0.462873165  0.728578563  0.787397650
     0.464115063  0.932273059  0.125393069
     0.466200365  0.928440790  0.454430360
     0.465995349  0.928767086  0.789254873
     0.664122756  0.129071008  0.117839949
     0.662354408  0.120979633  0.466109098
     0.667777408  0.137424426  0.784915934
     0.672341751  0.329884416  0.123183464
     0.668213867  0.326081740  0.459881253
     0.669999081  0.332837292  0.790540706
     0.662026641  0.536601003  0.124499358
     0.655685944  0.531718698  0.447923682
     0.654928761  0.524826776  0.791443193
     0.675502595  0.743809378  0.120620070
     0.673842387  0.734288191  0.456281535
     0.670835120  0.732746374  0.789780789
     0.675761668  0.936840457  0.123997608
     0.672012615  0.927256472  0.455012166
     0.665672691  0.929107919  0.794405770
     0.866829494  0.131562265  0.126867903
     0.867327315  0.130363469  0.457731904
     0.865972783  0.134369126  0.787253737
     0.869330146  0.331023120  0.129744986
     0.870188850  0.329353249  0.453167282
     0.870128897  0.332428775  0.797227261
     0.860648942  0.529690246  0.119034671
     0.864202132  0.523162927  0.464566262
     0.865517697  0.528889730  0.784930254
     0.870988197  0.735268892  0.116432363
     0.868334029  0.726111877  0.459712892
     0.859833242  0.723899749  0.791622883
     0.877122405  0.936226640  0.122273544
     0.878304753  0.933450597  0.468509042
     0.874049205  0.935287399  0.791556852
     0.137435682  0.066944721  0.288300522
     0.132163854  0.059625051  0.628801592
     0.133819021  0.064036223  0.956999339
     0.117772070  0.258774427  0.288309049
     0.142050826  0.266485021  0.620884341
     0.139795260  0.268902866  0.956158452
     0.131785980  0.465432732  0.287585580
     0.130722110  0.457827869  0.628167046
     0.127777515  0.459923018  0.959094396
     0.136051221  0.658606155  0.296862615
     0.132018677  0.655380338  0.625228265
     0.133162921  0.666722640  0.952721428
     0.141968640  0.864186716  0.291457513
     0.130527527  0.856976882  0.624853684
     0.131542599  0.861872540  0.967142278
     0.339661171  0.066526594  0.292153628
     0.331142892  0.062174451  0.626472710
     0.341906530  0.065138166  0.953887598
     0.338354059  0.265189150  0.285294081
     0.335508899  0.267521209  0.618451509
     0.334910641  0.261536746  0.965014570
     0.324902460  0.466459315  0.294065535
     0.338595888  0.467722183  0.635420758
     0.334443273  0.468381644  0.962333086
     0.338465483  0.676533310  0.281303670
     0.331615677  0.639085011  0.613551345
     0.333227060  0.669197109  0.957906659
     0.338087878  0.868864094  0.287443886
     0.331229796  0.858216403  0.624258790
     0.323947048  0.858742432  0.959886850
     0.542781973  0.077925339  0.292618845
     0.529531709  0.060672000  0.624032192
     0.532001406  0.062124121  0.952481944
     0.540433559  0.277107681  0.289169241
     0.538979935  0.264789855  0.623296080
     0.537237472  0.266923044  0.958406286
     0.534603724  0.490166085  0.286484905
     0.531454328  0.465355507  0.620492602
     0.524074768  0.459645165  0.966013304
     0.540933248  0.695694706  0.282920889
     0.524928208  0.651887106  0.622620243
     0.536257169  0.670010374  0.956659300
     0.533128437  0.872112845  0.292782454
     0.532722950  0.862575542  0.627764962
     0.530763537  0.862367272  0.961791078
     0.736160668  0.070501414  0.291106666
     0.730739968  0.067366758  0.624057756
     0.737955926  0.068801952  0.952663774
     0.725489350  0.261059045  0.292463344
     0.740381809  0.269596687  0.624804756
     0.739185985  0.268290978  0.957386724
     0.735542977  0.467238236  0.291322648
     0.732923779  0.468383994  0.620823011
     0.726150122  0.465625592  0.953175846
     0.742883627  0.675462690  0.290096100
     0.727493489  0.658213474  0.623217988
     0.723579396  0.661329725  0.954717242
     0.742740636  0.874305957  0.298718723
     0.727913657  0.865311350  0.629798574
     0.737658487  0.868401552  0.953004826
     0.928908327  0.058912447  0.286464140
     0.932725687  0.064843638  0.628360787
     0.937638592  0.072133601  0.954148688
     0.935651963  0.265846388  0.297538624
     0.934770024  0.262421447  0.624741319
     0.938463940  0.268454482  0.961406660
     0.929764372  0.467237390  0.292464795
     0.933931195  0.463177100  0.625226889
     0.935802628  0.470161275  0.965239600
     0.933486055  0.664503152  0.290567431
     0.936683269  0.663775055  0.625377213
     0.933455346  0.665712354  0.950074257
     0.943276520  0.868918741  0.290624206
     0.929650497  0.860922287  0.631560001
     0.930712672  0.862902974  0.956558594

  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) 
   0.05767122  0.12401496  0.32291756
   0.07054974  0.13253350  0.66208060
   0.07037171  0.13329990  0.99477949
   0.06830568  0.33636823  0.33891811
   0.06965027  0.32287397  0.66332194
   0.07272093  0.32967806  0.00274498
   0.05894546  0.52378950  0.33554753
   0.06462087  0.52550018  0.66790064
   0.07016881  0.53643898  0.99896252
   0.06793932  0.72405162  0.32280180
   0.07426451  0.72587825  0.66445246
   0.05916652  0.72440191  0.00203572
   0.07919989  0.93488673  0.33088333
   0.06491551  0.92736641  0.66895274
   0.06536607  0.93020470  0.99651648
   0.27248570  0.13667383  0.32944377
   0.27025642  0.13523073  0.66839481
   0.26737946  0.12681081  0.99586825
   0.25657402  0.31907624  0.31117910
   0.27306196  0.33039677  0.66558161
   0.27092201  0.33535719  0.99988635
   0.26462070  0.54331979  0.32875837
   0.25295669  0.50997752  0.68510521
   0.26127838  0.52956436  0.99680574
   0.27076161  0.74127424  0.33362149
   0.26572160  0.72593319  0.66165185
   0.26246911  0.72897427  0.00209874
   0.27832054  0.93621557  0.33900084
   0.26478449  0.92353773  0.66637068
   0.26480013  0.93452881  0.00399886
   0.47397210  0.14589761  0.32328199
   0.46432316  0.12914650  0.65969688
   0.47612516  0.13328648  0.00130748
   0.32756488  0.45300529  0.42960281
   0.46670412  0.33139750  0.65970306
   0.46757389  0.32687809  0.00682806
   0.47112452  0.55697632  0.31115079
   0.47088100  0.52847681  0.68037008
   0.46366720  0.53356281  0.99971235
   0.46418826  0.74354367  0.33734975
   0.47157441  0.73216683  0.66699166
   0.46645167  0.72921417  0.00298124
   0.47101255  0.94505397  0.32630433
   0.46474300  0.92935735  0.66684409
   0.45879411  0.92791567  0.99643988
   0.66302042  0.13124071  0.34471289
   0.66437195  0.13849226  0.66068333
   0.66933193  0.13459224  0.98890129
   0.66520105  0.33725092  0.33377990
   0.67236587  0.33798497  0.66320477
   0.67240534  0.33497137  0.99429613
   0.65827557  0.53406530  0.32077074
   0.65965460  0.52329302  0.66636394
   0.65896611  0.52976192  0.00356716
   0.67498997  0.74193951  0.33195752
   0.67221074  0.73043937  0.66479163
   0.67215208  0.73781213  0.99946733
   0.66918245  0.93638997  0.32334107
   0.66413600  0.93594452  0.67533364
   0.67362046  0.93597226  0.99575963
   0.86875318  0.12730654  0.33496715
   0.86526672  0.13161713  0.66355492
   0.86645878  0.13496158  0.99925521
   0.86022851  0.32659995  0.32022362
   0.86913773  0.33288799  0.67050633
   0.87203925  0.33441753  0.00804157
   0.86282921  0.53386862  0.34301854
   0.86664924  0.52922596  0.65992276
   0.85616169  0.53120244  0.99380175
   0.87513477  0.73576378  0.33259978
   0.85751595  0.72164883  0.66768299
   0.85628874  0.72456464  0.99174030
   0.87844815  0.93232499  0.34389765
   0.86230800  0.92854668  0.66841802
   0.87359386  0.93741315  0.99791655
   0.13955762  0.06591636  0.16099458
   0.13303369  0.06234282  0.50207273
   0.13107118  0.06408779  0.83096854
   0.12939597  0.26433750  0.16291873
   0.12978302  0.26343929  0.49494958
   0.13060487  0.26104338  0.83381482
   0.12853135  0.46797744  0.16490137
   0.12638079  0.45991146  0.50641215
   0.12949979  0.46102535  0.83397804
   0.13213596  0.66532500  0.17260607
   0.12704610  0.65963319  0.50000084
   0.13538090  0.66610291  0.82839149
   0.13501965  0.86585517  0.16617037
   0.13934875  0.86308653  0.50349662
   0.13393329  0.86166729  0.84659982
   0.34046715  0.07181187  0.17019483
   0.33653100  0.06873029  0.49856731
   0.34171126  0.07121094  0.82960263
   0.33913718  0.27276472  0.16113431
   0.33433181  0.26475036  0.48975084
   0.34215906  0.26635482  0.84138412
   0.33006246  0.47132413  0.16293705
   0.38120252  0.56872699  0.55061496
   0.33934905  0.46650832  0.83659826
   0.33549786  0.67014915  0.15515382
   0.33391283  0.67658097  0.49524165
   0.33005643  0.66480308  0.83638920
   0.32879511  0.86479553  0.16293054
   0.33548688  0.86862664  0.50033603
   0.33195453  0.86553139  0.83179408
   0.53870923  0.06287486  0.17140604
   0.52533553  0.06038273  0.49496897
   0.53538432  0.06351111  0.82452232
   0.53692058  0.26942760  0.16867809
   0.52775030  0.26443515  0.48973895
   0.53780190  0.26018069  0.83118045
   0.52542474  0.46854915  0.17234685
   0.52663499  0.46879487  0.48847361
   0.52210816  0.45417305  0.84243287
   0.54361459  0.68592321  0.16326722
   0.55108855  0.68674211  0.49680189
   0.54170316  0.67149467  0.83155985
   0.54003399  0.87285861  0.16797506
   0.53858158  0.86867859  0.50161252
   0.53057054  0.86223865  0.83650363
   0.73072100  0.06785005  0.16176383
   0.73389436  0.05454159  0.50112935
   0.73064141  0.06698266  0.83016570
   0.73210164  0.26148682  0.16975626
   0.74155681  0.26815746  0.50250005
   0.73314510  0.27003241  0.83240586
   0.72465578  0.46233646  0.16265510
   0.71711629  0.45752224  0.49067505
   0.73335641  0.47023811  0.82403287
   0.74157365  0.67264161  0.16321722
   0.72315149  0.65681914  0.49658967
   0.72408997  0.65384116  0.83035434
   0.74953436  0.87367397  0.16963156
   0.74100180  0.86330254  0.50346347
   0.74146829  0.86785174  0.83118127
   0.93403518  0.06714668  0.16196858
   0.93919438  0.06963934  0.50556688
   0.93678291  0.06856153  0.83023909
   0.93665917  0.26030808  0.17433659
   0.92989706  0.26056651  0.50226423
   0.93167323  0.26029618  0.83781045
   0.92630553  0.46516611  0.16541882
   0.92928308  0.45211956  0.50309943
   0.93419912  0.46895378  0.84183817
   0.93012298  0.66488747  0.16397484
   0.93805006  0.65935933  0.50107602
   0.93273974  0.66466286  0.82569849
   0.93812797  0.86622858  0.16387091
   0.93786912  0.85573030  0.50837946
   0.93377822  0.85941279  0.83209361
   0.06954090  0.13258291  0.12141406
   0.06599723  0.12971164  0.45395972
   0.07194902  0.13508219  0.78750243
   0.06632572  0.33664780  0.12742852
   0.06339950  0.33236392  0.46190896
   0.06430985  0.32720283  0.78751066
   0.06454329  0.53659236  0.12673105
   0.06542028  0.52795928  0.45974518
   0.06408996  0.52761903  0.79291928
   0.06535692  0.73131326  0.12576160
   0.07269283  0.73105884  0.45489697
   0.06703564  0.72896648  0.79088306
   0.07004663  0.93217097  0.12253590
   0.06873387  0.92604762  0.45958119
   0.06811763  0.92865563  0.79362848
   0.27391967  0.13377786  0.12169810
   0.26969293  0.13000491  0.45566619
   0.27079979  0.13671425  0.79502596
   0.26565951  0.33815965  0.12616627
   0.25620511  0.31519334  0.44385034
   0.26839972  0.33142772  0.79930640
   0.26138126  0.53487315  0.11589943
   0.26679108  0.53579031  0.45075111
   0.26357956  0.53055045  0.80351949
   0.26383193  0.73413201  0.12640149
   0.26411672  0.73315969  0.45775940
   0.26841379  0.72874153  0.78372408
   0.27056253  0.93881148  0.12519129
   0.26958010  0.92995248  0.46150516
   0.26371355  0.93026724  0.79107426
   0.47287592  0.13231010  0.12923713
   0.46163358  0.13141602  0.45133745
   0.47418694  0.13455694  0.78519855
   0.47311233  0.33746839  0.12584862
   0.46855232  0.33894653  0.45257253
   0.46668321  0.33116852  0.78682665
   0.46309056  0.54195111  0.13138017
   0.46339594  0.55572415  0.45179775
   0.47192007  0.53469539  0.80195562
   0.46937078  0.74165068  0.12244966
   0.46830182  0.74274242  0.46078386
   0.46287317  0.72857856  0.78739765
   0.46411506  0.93227306  0.12539307
   0.46620036  0.92844079  0.45443036
   0.46599535  0.92876709  0.78925487
   0.66412276  0.12907101  0.11783995
   0.66235441  0.12097963  0.46610910
   0.66777741  0.13742443  0.78491593
   0.67234175  0.32988442  0.12318346
   0.66821387  0.32608174  0.45988125
   0.66999908  0.33283729  0.79054071
   0.66202664  0.53660100  0.12449936
   0.65568594  0.53171870  0.44792368
   0.65492876  0.52482678  0.79144319
   0.67550260  0.74380938  0.12062007
   0.67384239  0.73428819  0.45628154
   0.67083512  0.73274637  0.78978079
   0.67576167  0.93684046  0.12399761
   0.67201261  0.92725647  0.45501217
   0.66567269  0.92910792  0.79440577
   0.86682949  0.13156226  0.12686790
   0.86732732  0.13036347  0.45773190
   0.86597278  0.13436913  0.78725374
   0.86933015  0.33102312  0.12974499
   0.87018885  0.32935325  0.45316728
   0.87012890  0.33242877  0.79722726
   0.86064894  0.52969025  0.11903467
   0.86420213  0.52316293  0.46456626
   0.86551770  0.52888973  0.78493025
   0.87098820  0.73526889  0.11643236
   0.86833403  0.72611188  0.45971289
   0.85983324  0.72389975  0.79162288
   0.87712241  0.93622664  0.12227354
   0.87830475  0.93345060  0.46850904
   0.87404921  0.93528740  0.79155685
   0.13743568  0.06694472  0.28830052
   0.13216385  0.05962505  0.62880159
   0.13381902  0.06403622  0.95699934
   0.11777207  0.25877443  0.28830905
   0.14205083  0.26648502  0.62088434
   0.13979526  0.26890287  0.95615845
   0.13178598  0.46543273  0.28758558
   0.13072211  0.45782787  0.62816705
   0.12777752  0.45992302  0.95909440
   0.13605122  0.65860615  0.29686261
   0.13201868  0.65538034  0.62522826
   0.13316292  0.66672264  0.95272143
   0.14196864  0.86418672  0.29145751
   0.13052753  0.85697688  0.62485368
   0.13154260  0.86187254  0.96714228
   0.33966117  0.06652659  0.29215363
   0.33114289  0.06217445  0.62647271
   0.34190653  0.06513817  0.95388760
   0.33835406  0.26518915  0.28529408
   0.33550890  0.26752121  0.61845151
   0.33491064  0.26153675  0.96501457
   0.32490246  0.46645931  0.29406554
   0.33859589  0.46772218  0.63542076
   0.33444327  0.46838164  0.96233309
   0.33846548  0.67653331  0.28130367
   0.33161568  0.63908501  0.61355135
   0.33322706  0.66919711  0.95790666
   0.33808788  0.86886409  0.28744389
   0.33122980  0.85821640  0.62425879
   0.32394705  0.85874243  0.95988685
   0.54278197  0.07792534  0.29261884
   0.52953171  0.06067200  0.62403219
   0.53200141  0.06212412  0.95248194
   0.54043356  0.27710768  0.28916924
   0.53897993  0.26478986  0.62329608
   0.53723747  0.26692304  0.95840629
   0.53460372  0.49016609  0.28648491
   0.53145433  0.46535551  0.62049260
   0.52407477  0.45964517  0.96601330
   0.54093325  0.69569471  0.28292089
   0.52492821  0.65188711  0.62262024
   0.53625717  0.67001037  0.95665930
   0.53312844  0.87211285  0.29278245
   0.53272295  0.86257554  0.62776496
   0.53076354  0.86236727  0.96179108
   0.73616067  0.07050141  0.29110667
   0.73073997  0.06736676  0.62405776
   0.73795593  0.06880195  0.95266377
   0.72548935  0.26105905  0.29246334
   0.74038181  0.26959669  0.62480476
   0.73918599  0.26829098  0.95738672
   0.73554298  0.46723824  0.29132265
   0.73292378  0.46838399  0.62082301
   0.72615012  0.46562559  0.95317585
   0.74288363  0.67546269  0.29009610
   0.72749349  0.65821347  0.62321799
   0.72357940  0.66132973  0.95471724
   0.74274064  0.87430596  0.29871872
   0.72791366  0.86531135  0.62979857
   0.73765849  0.86840155  0.95300483
   0.92890833  0.05891245  0.28646414
   0.93272569  0.06484364  0.62836079
   0.93763859  0.07213360  0.95414869
   0.93565196  0.26584639  0.29753862
   0.93477002  0.26242145  0.62474132
   0.93846394  0.26845448  0.96140666
   0.92976437  0.46723739  0.29246479
   0.93393120  0.46317710  0.62522689
   0.93580263  0.47016127  0.96523960
   0.93348605  0.66450315  0.29056743
   0.93668327  0.66377505  0.62537721
   0.93345535  0.66571235  0.95007426
   0.94327652  0.86891874  0.29062421
   0.92965050  0.86092229  0.63156000
   0.93071267  0.86290297  0.95655859
 
 position of ions in cartesian coordinates  (Angst):
   1.46226331  0.92483601  5.08095127
   1.63447302  0.86405767 10.41751738
   1.63920817  0.87722303 15.65237328
   3.25693348  3.73680967  5.33271216
   3.15914924  3.52995498 10.43704925
   3.23862445  3.58199923  0.04319082
   4.69002046  6.47995676  5.27967771
   4.74946576  6.42468823 10.50909285
   4.88215571  6.49983707 15.71819119
   6.37417352  9.14624906  5.07912972
   6.43978162  9.08353884 10.45483738
   6.30638683  9.27342554  0.03203090
   8.16166417 11.92833126  5.20628865
   7.98617331 12.02262289 10.52564710
   8.01264277 12.05590801 15.67970373
   3.29303619 -1.89322744  5.18363796
   3.26347974 -1.88226799 10.51686841
   3.17255892 -1.95953712 15.66950426
   4.63300193  0.87128429  4.89625228
   4.85681248  0.79925020 10.47260408
   4.87951233  0.89822989 15.73272721
   6.50254122  3.88508304  5.17285354
   6.14031737  3.58288676 10.77979839
   6.36493329  3.73992364 15.68425515
   8.14516006  6.55897651  5.24937219
   7.98112714  6.41537937 10.41077111
   7.97942599  6.50311216  0.03302248
   9.77494115  9.17109966  5.33401365
   9.56396384  9.18306320 10.48501959
   9.65254944  9.33606154  0.06291986
   4.98889422 -4.57338178  5.08668537
   4.77641874 -4.67238660 10.38001068
   4.90472485 -4.77919574  0.02057235
   6.28225732  1.74864670  6.75959196
   6.42335617 -1.88618489 10.38010775
   6.39398319 -1.96131047  0.10743600
   8.27445698  1.19677830  4.89580660
   8.04312457  0.80288791 10.70529334
   8.02599917  0.97434798 15.72998917
   9.72018017  3.89423153  5.30803464
   9.68806186  3.63267415 10.49479032
   9.62306893  3.66292515  0.04690800
  11.39691754  6.60816741  5.13424012
  11.22012717  6.47675347 10.49246838
  11.16064557  6.53958442 15.67849838
   6.39244812 -7.41304692  5.42389015
   6.46168812 -7.33080021 10.39553183
   6.47021877 -7.45430911 15.55988246
   8.06802855 -4.57164901  5.25186472
   8.13160088 -4.66129428 10.43520553
   8.10766394 -4.70385430 15.64476763
   9.59630954 -1.73150164  5.04717186
   9.52070979 -1.90089180 10.48491337
   9.56723260 -1.80111732  0.05612728
  11.40386408  0.93327874  5.22319041
  11.28893940  0.81170880 10.46017381
  11.34780525  0.91530325 15.72613383
  12.92211728  3.72488846  5.08761460
  12.87791666  3.78902656 10.62604724
  12.95447352  3.65719942 15.66779495
   8.01658309-10.33581860  5.27054552
   8.02321571-10.22712716 10.44071481
   8.05972671-10.19712277 15.72279633
   9.55194531 -7.43882071  5.03856323
   9.67425715 -7.47535995 10.55009188
   9.70991995 -7.49448566  0.12652987
  11.24103500 -4.58573546  5.39723011
  11.23441412 -4.70370601 10.38356460
  11.16591434 -4.52995645 15.63698872
  12.96498473 -1.94284384  5.23329589
  12.70958182 -1.89399955 10.50566792
  12.72317198 -1.83624558 15.60455270
  14.57363355  0.75104374  5.41106239
  14.41332368  0.92336873 10.51723319
  14.57551537  0.88964220 15.70173292
   1.65371504 -1.02656450  2.53317161
   1.57244752 -0.98543586  7.89987105
   1.57069644 -0.93375333 13.07488740
   3.16888209  1.88109355  2.56344711
   3.16476800  1.86317687  7.78779170
   3.15209928  1.81832115 13.11967213
   4.80087678  4.73190060  2.59464304
   4.71865097  4.64943938  7.96814964
   4.75271829  4.62148796 13.12224021
   6.41819827  7.43269024  2.71587264
   6.33142405  7.42429907  7.86727085
   6.45057496  7.39829980 13.03433864
   8.05533226 10.18789545  2.61461010
   8.06789106 10.08895241  7.92227519
   8.01288320 10.14466001 13.32083785
   3.31814332 -3.74507369  2.67793302
   3.26166232 -3.73316092  7.84471501
   3.32331949 -3.77079358 13.05339532
   4.92476628 -0.92523762  2.53537010
   4.82158916 -0.96997124  7.70599208
   4.89749814 -1.05671738 13.23877135
   6.44979409  1.96919601  2.56373527
   7.64531075  2.61410239  8.66365938
   6.48577591  1.77260772 13.16346817
   8.09374132  4.66506022  2.44126999
   8.13274955  4.77681570  7.79238724
   8.00691997  4.66638952 13.16017867
   9.60636625  7.47188039  2.56363287
   9.69105729  7.43200270  7.87254468
   9.63771623  7.43809592 13.08787657
   4.84172672 -6.63316468  2.69699076
   4.71403363 -6.48147483  7.78809676
   4.82008717 -6.57794573 12.97345908
   6.48972760 -3.72887192  2.65406784
   6.37574165 -3.67063251  7.70580485
   6.42239855 -3.87006001 13.07822149
   7.99979380 -0.79285134  2.71179388
   8.01151167 -0.80629691  7.68589531
   7.85739755 -0.94702169 13.25527288
   9.89568074  1.98378981  2.56893034
   9.96242393  1.89101795  7.81693666
   9.76417150  1.80930056 13.08419111
  11.37137336  4.63959562  2.64300581
  11.32604178  4.60157248  7.89262960
  11.20973593  4.62347386 13.16197903
   6.42713619 -9.24046771  2.54527527
   6.34556573 -9.47022546  7.88502726
   6.41951419 -9.25144968 13.06225483
   7.99669289 -6.56040449  2.67103226
   8.12647808 -6.59922100  7.90659452
   8.07386811 -6.45582420 13.09750264
   9.55326269 -3.65675125  2.55929891
   9.45383630 -3.61876072  7.72053381
   9.68688241 -3.66788921 12.96575769
  11.38201976 -0.96091962  2.56814356
  11.10640873 -0.92467991  7.81359746
  11.08999399 -0.97927552 13.06522284
  13.06405680  1.73051190  2.66907003
  12.91191171  1.70487795  7.92175341
  12.95227928  1.76179131 13.07823423
   8.05780799-12.08448661  2.54849687
   8.11939227-12.12165837  7.95484967
   8.09130934-12.10306721 13.06340951
   9.63354574 -9.42838254  2.74310147
   9.58120205 -9.33051563  7.90288391
   9.59332136 -9.35904395 13.18254126
  11.19897355 -6.42831743  2.60278466
  11.11793518 -6.65169444  7.91602544
  11.29298736 -6.48555419 13.24591541
  12.83711307 -3.69740392  2.58006419
  12.85642026 -3.88497051  7.88418800
  12.85636545 -3.73701276 12.99196521
  14.52199139 -1.00228548  2.57842883
  14.43541468 -1.14502372  7.99910408
  14.43212754 -1.03666222 13.09258929
   1.62675156  0.87880954  1.91039143
   1.57512196  0.88818295  7.14283614
   1.66624738  0.88008039 12.39096923
   3.24324835  3.76830752  2.00502591
   3.18521921  3.74938175  7.26791369
   3.15100779  3.66474543 12.39109855
   4.83811475  6.58039543  1.99405161
   4.77569135  6.44782424  7.23386753
   4.76224590  6.46162608 12.47620065
   6.41183353  9.28347561  1.97879761
   6.46882723  9.17766593  7.15758320
   6.40645643  9.22735994 12.44416153
   8.06613888 12.01807049  1.92804272
   8.00629073 11.95101069  7.23128716
   8.02232091 11.99595694 12.48735946
   3.28126973 -1.95358707  1.91486054
   3.21688573 -1.94726119  7.16968655
   3.27979260 -1.86916226 12.50934822
   4.85971362  1.01065595  1.98516504
   4.59878204  0.82229898  6.98376995
   4.82758672  0.87861371 12.57669880
   6.40848845  3.81249437  1.82362113
   6.45940968  3.74986639  7.09235013
   6.39139028  3.72159110 12.64298961
   8.03190534  6.55601351  1.98886594
   8.02637168  6.53848940  7.20262210
   8.02539701  6.41699849 12.33151849
   9.73339502  9.31543405  1.96982402
   9.65418817  9.20563407  7.26155981
   9.60950553  9.29180201 12.44716991
   4.87071572 -4.74751185  2.03348351
   4.77303803 -4.60325642  7.10157587
   4.89935006 -4.73446651 12.35471867
   6.52379194 -1.89088722  1.98016684
   6.49898798 -1.80671503  7.12100928
   6.42134502 -1.88908534 12.38033595
   8.08887014  1.09931970  2.06720298
   8.20217720  1.28705981  7.10881850
   8.10153617  0.87509059 12.61838294
   9.74665546  3.79559837  1.92668573
   9.74683861  3.82571872  7.25021045
   9.58915213  3.70394944 12.38932024
  11.23854015  6.52615212  1.97299883
  11.22447989  6.44366081  7.15024120
  11.22545581  6.45106734 12.41854270
   6.38385780 -7.45865931  1.85415427
   6.30450370 -7.54680269  7.33400061
   6.48050192 -7.39315817 12.35027172
   8.06621139 -4.77388037  1.93823184
   8.00238374 -4.76934692  7.23600843
   8.07112214 -4.70006006 12.43877473
   9.64690750 -1.74844400  1.95893676
   9.55658131 -1.72811389  7.04786181
   9.49501891 -1.81363253 12.45297489
  11.42303921  0.95219882  1.89789798
  11.33304791  0.84261628  7.17936853
  11.29643536  0.86304478 12.42681771
  12.97869454  3.63945345  1.95104186
  12.87138618  3.55811414  7.15939557
  12.83526139  3.67230243 12.49958951
   8.03535210-10.24967715  1.99620469
   8.02971028-10.27332809  7.20218945
   8.05104712-10.19860669 12.38705584
   9.66079702 -7.50403879  2.04147415
   9.65426835 -7.53928728  7.13036728
   9.67853838 -7.49557848 12.54398437
  11.18985890 -4.61358921  1.87295250
  11.16592208 -4.75411218  7.30972467
  11.22260095 -4.69261920 12.35049688
  12.92762900 -1.89193911  1.83200638
  12.83256896 -1.98258921  7.23335920
  12.74634808 -1.89492484 12.45580211
  14.59436528  0.82391400  1.92391449
  14.58153859  0.76873378  7.37176232
  14.56207162  0.85366157 12.45476309
   1.64491355 -0.98264915  4.53626899
   1.54357330 -1.01119617  9.89388835
   1.59239679 -0.97277727 15.05792091
   3.03055620  1.96558187  4.53640311
   3.28801576  1.73462053  9.76931420
   3.28932163  1.79976822 15.04468990
   4.80659041  4.65105754  4.52501963
   4.73682173  4.55987568  9.88390399
   4.72998496  4.63013009 15.09088553
   6.39563419  7.28445018  4.67098923
   6.33721659  7.29569604  9.83766365
   6.43771178  7.43785767 14.99060991
   8.09783144 10.06776770  4.58594253
   7.94772295 10.12675206  9.83176975
   7.99529406 10.18084769 15.21751495
   3.26911904 -3.80751536  4.59689568
   3.16553391 -3.74943911  9.85724446
   3.27601554 -3.85817057 15.00895911
   4.85749301 -1.01992484  4.48896398
   4.85336324 -0.94775404  9.73103471
   4.80038340 -1.02283808 15.18403657
   6.36911134  1.97331091  4.62697852
   6.48948386  1.80002805  9.99803757
   6.46136975  1.86710874 15.14184467
   8.16900715  4.71268693  4.42617670
   7.81248291  4.28614194  9.65393292
   8.06780254  4.68344381 15.07219695
   9.71390213  7.39905473  4.52278999
   9.57301035  7.34622736  9.82240933
   9.51863009  7.45508228 15.10335425
   4.99563590 -6.48013431  4.60421557
   4.75013378 -6.53593739  9.81884403
   4.78169756 -6.55012246 14.98684176
   6.57981255 -3.67078213  4.54993767
   6.46897574 -3.82222980  9.80726161
   6.47212023 -3.76820294 15.08005836
   8.24764828 -0.61946545  4.50770091
   8.02261809 -0.92142374  9.76315021
   7.91726653 -0.89815470 15.19975107
   9.95274425  2.15738321  4.45162280
   9.47135446  1.76981377  9.79662757
   9.70839445  1.86452682 15.05257030
  11.30979327  4.72546347  4.60678971
  11.22977063  4.59816536  9.87757717
  11.21232430  4.62257644 15.13331629
   6.49225507 -9.27933689  4.58042212
   6.42339888 -9.24746924  9.81924621
   6.49302574 -9.32805349 14.98970270
   7.94003235 -6.47419187  4.60176874
   8.12860453 -6.56277849  9.83099984
   8.10847128 -6.56431027 15.06401598
   9.68033697 -3.74018847  4.58382039
   9.66847811 -3.68770471  9.76834897
   9.59176112 -3.63173174 14.99775981
  11.41526764 -0.93985488  4.56452121
  11.15257636 -0.96577046  9.80603273
  11.14615491 -0.86776698 15.02201289
  13.01446521  1.83402684  4.70019395
  12.82274190  1.91533057  9.90957503
  12.92604185  1.82256459 14.99506881
   7.95027402-12.12780374  4.50737415
   8.02873303-12.09833679  9.88695225
   8.12694512-12.06520044 15.01306703
   9.67001330 -9.33713756  4.68162575
   9.63535010 -9.37258716  9.83000163
   9.71363528 -9.33997967 15.12726766
  11.24348155 -6.44766012  4.60179146
  11.24433881 -6.56234662  9.83764180
  11.31561114 -6.49107465 15.18757708
  12.86108695 -3.74964276  4.57193731
  12.88095896 -3.80436185  9.84000702
  12.87057145 -3.73235828 14.94895771
  14.58507959 -1.03655559  4.57283059
  14.41105535 -0.95807895  9.93729016
  14.43554502 -0.94527482 15.05098556
 


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


 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   :     135927.02 KBytes
  max/ min on nodes  :       6982.61       4332.90


 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    68891. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7571. 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          647
 Maximum index for augmentation-charges         1188 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0090: real time      0.0101


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


    POTLOK:  cpu time      0.1956: real time      0.2036
    SETDIJ:  cpu time      1.0238: real time      1.0363
     EDDAV:  cpu time      6.1240: real time      6.1949
       DOS:  cpu time      0.0017: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      7.3451: real time      7.4386

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8177104E+04  (-0.5376071E+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  =    -42579.60662818
  -Hartree energ DENC   =     -9489.22696426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86299769
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.06234149
  eigenvalues    EBANDS =      4153.87991073
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8177.10364989 eV

  energy without entropy =     8177.16599138  energy(sigma->0) =     8177.13482063


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




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


     EDDAV:  cpu time      7.1579: real time      7.2608
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      7.1583: real time      7.2612

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) :-0.9272185E+04  (-0.8657126E+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  =    -42579.60662818
  -Hartree energ DENC   =     -9489.22696426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86299769
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5118.36761451
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.08153386 eV

  energy without entropy =    -1095.08153386  energy(sigma->0) =    -1095.08153386


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




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


     EDDAV:  cpu time      7.0501: real time      7.1102
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.0507: real time      7.1109

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.9456303E+03  (-0.9300495E+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  =    -42579.60662818
  -Hartree energ DENC   =     -9489.22696426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86299769
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6063.99787731
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2040.71179666 eV

  energy without entropy =    -2040.71179666  energy(sigma->0) =    -2040.71179666


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




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


     EDDAV:  cpu time      7.3882: real time      7.4435
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.3888: real time      7.4441

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) :-0.2744493E+02  (-0.2721469E+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  =    -42579.60662818
  -Hartree energ DENC   =     -9489.22696426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86299769
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6091.44280497
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.15672432 eV

  energy without entropy =    -2068.15672432  energy(sigma->0) =    -2068.15672432


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




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


     EDDAV:  cpu time      7.2786: real time      7.3471
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1397: real time      0.1405
    MIXING:  cpu time      0.0089: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time      7.4278: real time      7.5201

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) :-0.7326267E+00  (-0.7299740E+00)
 number of electron    1199.9999970 magnetization     140.3913961
 augmentation part       -0.3479867 magnetization     142.3689294

 Broyden mixing:
  rms(total) = 0.11941E+02    rms(broyden)= 0.11938E+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  =    -42579.60662818
  -Hartree energ DENC   =     -9489.22696426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86299769
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6092.17543168
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2068.88935103 eV

  energy without entropy =    -2068.88935103  energy(sigma->0) =    -2068.88935103


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




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


    POTLOK:  cpu time      0.1497: real time      0.1508
    SETDIJ:  cpu time      0.9987: real time      1.0014
    EDDIAG:  cpu time      0.7783: real time      0.7847
  RMM-DIIS:  cpu time      3.4359: real time      3.4586
    ORTHCH:  cpu time      0.1680: real time      0.1689
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1343: real time      0.1349
    MIXING:  cpu time      0.0031: real time      0.0174
    --------------------------------------------
      LOOP:  cpu time      5.6691: real time      5.7179

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3140108E+03  (-0.1096322E+03)
 number of electron    1199.9999976 magnetization     106.9139855
 augmentation part      -26.0328890 magnetization     103.4215791

 Broyden mixing:
  rms(total) = 0.49813E+01    rms(broyden)= 0.49798E+01
  rms(prec ) = 0.51213E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0455
  1.0455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11717.49321141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.92814559
  PAW double counting   =     67469.03678257   -64146.26398413
  entropy T*S    EENTRO =        -0.01876655
  eigenvalues    EBANDS =     -3692.07112959
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1754.87852280 eV

  energy without entropy =    -1754.85975625  energy(sigma->0) =    -1754.86913953


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




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


    POTLOK:  cpu time      0.1551: real time      0.1755
    SETDIJ:  cpu time      1.0066: real time      1.0092
    EDDIAG:  cpu time      0.7341: real time      0.7389
  RMM-DIIS:  cpu time      3.4611: real time      3.5211
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1381: real time      0.1387
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6570: real time      5.7462

 eigenvalue-minimisations  :  3396
 total energy-change (2. order) :-0.2344412E+02  (-0.1954610E+02)
 number of electron    1199.9999977 magnetization      69.6197843
 augmentation part      -32.0545415 magnetization      67.9120263

 Broyden mixing:
  rms(total) = 0.32338E+01    rms(broyden)= 0.32329E+01
  rms(prec ) = 0.33157E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1798
  1.1798  1.1798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -12000.11387465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.61301268
  PAW double counting   =     92394.06006226   -89094.25564328
  entropy T*S    EENTRO =        -0.00077229
  eigenvalues    EBANDS =     -3430.62906709
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1778.32264164 eV

  energy without entropy =    -1778.32186935  energy(sigma->0) =    -1778.32225550


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




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


    POTLOK:  cpu time      0.1465: real time      0.1474
    SETDIJ:  cpu time      1.0109: real time      1.0137
    EDDIAG:  cpu time      0.7448: real time      0.7495
  RMM-DIIS:  cpu time      3.4812: real time      3.5052
    ORTHCH:  cpu time      0.1579: real time      0.1588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1332: real time      0.1338
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6787: real time      5.7127

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.9243939E+01  (-0.2501180E+01)
 number of electron    1199.9999977 magnetization      41.7902931
 augmentation part      -31.9990507 magnetization      40.2189951

 Broyden mixing:
  rms(total) = 0.18106E+01    rms(broyden)= 0.18096E+01
  rms(prec ) = 0.19498E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3699
  2.3021  1.1378  0.6699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11839.08193796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.12540912
  PAW double counting   =    114346.10159728  -111062.62044678
  entropy T*S    EENTRO =        -0.00563433
  eigenvalues    EBANDS =     -3573.08920837
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1787.56658032 eV

  energy without entropy =    -1787.56094599  energy(sigma->0) =    -1787.56376315


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




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


    POTLOK:  cpu time      0.1511: real time      0.1753
    SETDIJ:  cpu time      1.0083: real time      1.0109
    EDDIAG:  cpu time      0.7605: real time      0.7651
  RMM-DIIS:  cpu time      3.4801: real time      3.5040
    ORTHCH:  cpu time      0.1582: real time      0.1592
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1331: real time      0.1338
    MIXING:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      5.6968: real time      5.7536

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.4894192E+01  (-0.1071630E+01)
 number of electron    1199.9999976 magnetization      32.5236037
 augmentation part      -31.0356096 magnetization      31.2341246

 Broyden mixing:
  rms(total) = 0.92078E+00    rms(broyden)= 0.91970E+00
  rms(prec ) = 0.96264E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2109
  2.4966  1.1070  0.6200  0.6200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11783.47140073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.24564499
  PAW double counting   =    128312.19575608  -125039.36276449
  entropy T*S    EENTRO =        -0.00472299
  eigenvalues    EBANDS =     -3618.06692626
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1792.46077268 eV

  energy without entropy =    -1792.45604968  energy(sigma->0) =    -1792.45841118


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




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


    POTLOK:  cpu time      0.1536: real time      0.1559
    SETDIJ:  cpu time      1.0062: real time      1.0119
    EDDIAG:  cpu time      0.7462: real time      0.7513
  RMM-DIIS:  cpu time      3.4907: real time      3.5149
    ORTHCH:  cpu time      0.1571: real time      0.1582
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1335: real time      0.1342
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.6920: real time      5.7310

 eigenvalue-minimisations  :  3444
 total energy-change (2. order) :-0.2222801E+01  (-0.3734395E+00)
 number of electron    1199.9999977 magnetization      19.0920864
 augmentation part      -31.5387173 magnetization      18.0407363

 Broyden mixing:
  rms(total) = 0.63462E+00    rms(broyden)= 0.63453E+00
  rms(prec ) = 0.65654E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2254
  2.5687  1.0968  0.9165  0.9165  0.6284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11832.45530372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.41184953
  PAW double counting   =    130025.30236849  -126754.09495097
  entropy T*S    EENTRO =        -0.00012623
  eigenvalues    EBANDS =     -3572.85105105
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1794.68357323 eV

  energy without entropy =    -1794.68344700  energy(sigma->0) =    -1794.68351012


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




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


    POTLOK:  cpu time      0.1493: real time      0.1502
    SETDIJ:  cpu time      1.0053: real time      1.0080
    EDDIAG:  cpu time      0.7322: real time      0.7369
  RMM-DIIS:  cpu time      3.5091: real time      3.5335
    ORTHCH:  cpu time      0.1600: real time      0.1609
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1329: real time      0.1335
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.6939: real time      5.7283

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1784750E+01  (-0.3133096E+00)
 number of electron    1199.9999977 magnetization       5.4018764
 augmentation part      -32.3108843 magnetization       4.7040923

 Broyden mixing:
  rms(total) = 0.37022E+00    rms(broyden)= 0.37008E+00
  rms(prec ) = 0.37968E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4097
  3.0698  2.1211  0.9796  0.8199  0.8199  0.6479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11884.15152998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.44499270
  PAW double counting   =    129104.46374432  -125833.02675614
  entropy T*S    EENTRO =        -0.00460685
  eigenvalues    EBANDS =     -3526.19780819
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1796.46832341 eV

  energy without entropy =    -1796.46371656  energy(sigma->0) =    -1796.46601998


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




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


    POTLOK:  cpu time      0.1499: real time      0.1509
    SETDIJ:  cpu time      0.9979: real time      1.0006
    EDDIAG:  cpu time      0.7484: real time      0.7531
  RMM-DIIS:  cpu time      3.6609: real time      3.6859
    ORTHCH:  cpu time      0.1568: real time      0.1577
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1352: real time      0.1359
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.8542: real time      5.8892

 eigenvalue-minimisations  :  3577
 total energy-change (2. order) :-0.8231984E+00  (-0.1263743E+00)
 number of electron    1199.9999977 magnetization       2.5357083
 augmentation part      -32.5766761 magnetization       1.7111756

 Broyden mixing:
  rms(total) = 0.28066E+00    rms(broyden)= 0.27964E+00
  rms(prec ) = 0.34291E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4603
  3.8183  2.3726  0.9716  0.9716  0.7497  0.7497  0.5884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11874.10468087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.04365034
  PAW double counting   =    127866.27977435  -124593.95628231
  entropy T*S    EENTRO =        -0.02603675
  eigenvalues    EBANDS =     -3536.53158734
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.29152186 eV

  energy without entropy =    -1797.26548511  energy(sigma->0) =    -1797.27850348


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




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


    POTLOK:  cpu time      0.1498: real time      0.1507
    SETDIJ:  cpu time      0.9988: real time      1.0015
    EDDIAG:  cpu time      0.7404: real time      0.7450
  RMM-DIIS:  cpu time      3.5617: real time      3.5862
    ORTHCH:  cpu time      0.1658: real time      0.1670
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1337: real time      0.1344
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.7549: real time      5.7896

 eigenvalue-minimisations  :  3465
 total energy-change (2. order) : 0.3220171E-01  (-0.3965408E-01)
 number of electron    1199.9999977 magnetization       0.9061129
 augmentation part      -32.3594307 magnetization       0.7685387

 Broyden mixing:
  rms(total) = 0.17854E+00    rms(broyden)= 0.17787E+00
  rms(prec ) = 0.18218E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4143
  4.2776  2.3803  0.9578  0.9578  0.9814  0.5877  0.5857  0.5857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11861.80219336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.86704927
  PAW double counting   =    127417.67493795  -124144.93609796
  entropy T*S    EENTRO =        -0.00193507
  eigenvalues    EBANDS =     -3548.06472169
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.25932014 eV

  energy without entropy =    -1797.25738508  energy(sigma->0) =    -1797.25835261


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




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


    POTLOK:  cpu time      0.1488: real time      0.1497
    SETDIJ:  cpu time      1.0109: real time      1.0137
    EDDIAG:  cpu time      0.7529: real time      0.7577
  RMM-DIIS:  cpu time      3.5286: real time      3.5520
    ORTHCH:  cpu time      0.1573: real time      0.1583
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1328: real time      0.1334
    MIXING:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      5.7362: real time      5.7697

 eigenvalue-minimisations  :  3382
 total energy-change (2. order) :-0.5711151E-01  (-0.1137360E-01)
 number of electron    1199.9999977 magnetization       0.3788451
 augmentation part      -32.2419366 magnetization       0.2935084

 Broyden mixing:
  rms(total) = 0.10410E+00    rms(broyden)= 0.10393E+00
  rms(prec ) = 0.11008E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3694
  4.3933  2.3883  1.0103  0.9731  0.9731  0.6916  0.5965  0.6491  0.6491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11852.66775840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.07154073
  PAW double counting   =    127403.27364877  -124130.47282020
  entropy T*S    EENTRO =        -0.00007443
  eigenvalues    EBANDS =     -3556.52460885
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.31643165 eV

  energy without entropy =    -1797.31635722  energy(sigma->0) =    -1797.31639444


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




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


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0104: real time      1.0132
    EDDIAG:  cpu time      0.7969: real time      0.8060
  RMM-DIIS:  cpu time      3.4587: real time      3.4831
    ORTHCH:  cpu time      0.1572: real time      0.1582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1373: real time      0.1381
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      5.7138: real time      5.7528

 eigenvalue-minimisations  :  3401
 total energy-change (2. order) :-0.1363788E-01  (-0.5786721E-02)
 number of electron    1199.9999977 magnetization       0.1122940
 augmentation part      -32.1939418 magnetization       0.0607591

 Broyden mixing:
  rms(total) = 0.38628E-01    rms(broyden)= 0.38517E-01
  rms(prec ) = 0.41506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3830
  4.4879  2.4072  1.0289  1.0289  1.0917  1.0917  0.7203  0.7203  0.5907  0.6619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11850.49514508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.83797625
  PAW double counting   =    127372.48424257  -124099.64016754
  entropy T*S    EENTRO =        -0.00015991
  eigenvalues    EBANDS =     -3558.52045654
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.33006953 eV

  energy without entropy =    -1797.32990962  energy(sigma->0) =    -1797.32998958


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




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


    POTLOK:  cpu time      0.1646: real time      0.1794
    SETDIJ:  cpu time      1.0031: real time      1.0057
    EDDIAG:  cpu time      0.7378: real time      0.7427
  RMM-DIIS:  cpu time      4.2799: real time      4.3073
    ORTHCH:  cpu time      0.1607: real time      0.1616
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1329: real time      0.1335
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.4835: real time      6.5348

 eigenvalue-minimisations  :  3704
 total energy-change (2. order) :-0.2348634E-02  (-0.2064344E-02)
 number of electron    1199.9999977 magnetization       0.0392347
 augmentation part      -32.1853706 magnetization       0.0160945

 Broyden mixing:
  rms(total) = 0.12260E-01    rms(broyden)= 0.12114E-01
  rms(prec ) = 0.12933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3839
  4.5400  2.3996  1.6102  1.0869  1.0869  0.7095  0.7095  0.9233  0.9233  0.5877
  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11850.88683193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.81234491
  PAW double counting   =    127327.60518909  -124054.72164082
  entropy T*S    EENTRO =        -0.00034939
  eigenvalues    EBANDS =     -3558.14477074
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.33241816 eV

  energy without entropy =    -1797.33206877  energy(sigma->0) =    -1797.33224347


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




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


    POTLOK:  cpu time      0.1519: real time      0.1528
    SETDIJ:  cpu time      0.9974: real time      0.9998
    EDDIAG:  cpu time      0.7456: real time      0.7503
  RMM-DIIS:  cpu time      3.2664: real time      3.2898
    ORTHCH:  cpu time      0.1571: real time      0.1582
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.1520: real time      0.1593
    MIXING:  cpu time      0.0089: real time      0.0089
    --------------------------------------------
      LOOP:  cpu time      5.4802: real time      5.5199

 eigenvalue-minimisations  :  3169
 total energy-change (2. order) :-0.4312820E-03  (-0.2838124E-03)
 number of electron    1199.9999977 magnetization       0.0145407
 augmentation part      -32.1923478 magnetization       0.0040466

 Broyden mixing:
  rms(total) = 0.60620E-02    rms(broyden)= 0.60488E-02
  rms(prec ) = 0.64051E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3678
  4.5482  2.3653  1.8612  1.0449  1.0449  1.0216  1.0216  0.7108  0.7108  0.8438
  0.5938  0.6464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11851.60696352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.84465381
  PAW double counting   =    127331.29051860  -124058.40776765
  entropy T*S    EENTRO =        -0.00028285
  eigenvalues    EBANDS =     -3557.45664857
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.33284945 eV

  energy without entropy =    -1797.33256660  energy(sigma->0) =    -1797.33270802


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




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


    POTLOK:  cpu time      0.1695: real time      0.1710
    SETDIJ:  cpu time      1.0069: real time      1.0096
    EDDIAG:  cpu time      0.7426: real time      0.7474
  RMM-DIIS:  cpu time      2.7814: real time      2.8051
    ORTHCH:  cpu time      0.1734: real time      0.1742
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.8749: real time      4.9085

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.1290775E-03  (-0.7233822E-04)
 number of electron    1199.9999977 magnetization       0.0145407
 augmentation part      -32.1923478 magnetization       0.0040466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42579.60662818
  -Hartree energ DENC   =    -11851.32889383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.80990570
  PAW double counting   =    127343.89538852  -124071.01555128
  entropy T*S    EENTRO =        -0.00029773
  eigenvalues    EBANDS =     -3557.69717062
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.33297852 eV

  energy without entropy =    -1797.33268080  energy(sigma->0) =    -1797.33282966


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.0265       2 -13.3531       3 -13.2528       4 -13.1418       5 -13.2713
       6 -13.1442       7 -13.1292       8 -13.4378       9 -13.1368      10 -13.1342
      11 -13.2940      12 -13.2849      13 -12.9131      14 -13.2660      15 -13.2060
      16 -12.3663      17 -13.2492      18 -13.0128      19 -12.9958      20 -13.3097
      21 -13.2932      22 -13.5526      23 -13.8796      24 -13.2011      25 -13.3482
      26 -14.0958      27 -13.1012      28 -13.0537      29 -13.3762      30 -13.0563
      31 -12.3955      32 -12.9164      33 -12.9513      34 -14.4284      35 -12.9563
      36 -12.9022      37 -13.4934      38 -13.4856      39 -13.2400      40 -13.3364
      41 -13.7586      42 -13.0529      43 -13.1814      44 -13.3914      45 -13.1379
      46 -12.8039      47 -13.1834      48 -13.1871      49 -12.2328      50 -13.0992
      51 -13.0117      52 -12.6752      53 -13.1843      54 -13.1591      55 -13.3573
      56 -13.7791      57 -13.1748      58 -13.0613      59 -13.3701      60 -13.3800
      61 -13.0557      62 -13.0325      63 -13.2934      64 -12.9890      65 -13.1949
      66 -13.1629      67 -12.9306      68 -13.1266      69 -13.1210      70 -12.8761
      71 -13.3981      72 -13.3635      73 -13.2170      74 -13.3300      75 -13.3490
      76 -12.9505      77 -13.1370      78 -13.2741      79 -13.1171      80 -13.2211
      81 -13.0713      82 -13.0592      83 -13.5991      84 -13.2478      85 -13.1440
      86 -13.2962      87 -13.2632      88 -13.0270      89 -12.9723      90 -13.3503
      91 -12.6347      92 -12.9119      93 -13.1415      94 -12.5547      95 -12.5374
      96 -13.0413      97 -13.3985      98 -14.8839      99 -13.4093     100 -13.2962
     101 -14.0660     102 -13.3667     103 -12.9613     104 -13.2898     105 -13.4527
     106 -12.8482     107 -13.0688     108 -13.1724     109 -12.2965     110 -12.6137
     111 -13.2157     112 -12.6040     113 -12.9550     114 -13.2727     115 -13.2265
     116 -14.2778     117 -13.4267     118 -13.2380     119 -13.3707     120 -13.3802
     121 -12.9471     122 -12.9855     123 -13.3430     124 -12.8576     125 -13.1152
     126 -13.0176     127 -12.9670     128 -13.3309     129 -13.2542     130 -13.1973
     131 -13.3731     132 -13.3376     133 -13.3326     134 -13.4794     135 -13.3580
     136 -13.1484     137 -13.0571     138 -13.3154     139 -13.1211     140 -13.0833
     141 -12.9943     142 -13.0033     143 -13.0959     144 -13.1528     145 -13.1803
     146 -13.0062     147 -13.1613     148 -13.1433     149 -12.9869     150 -13.3253
     151 -64.4710     152 -64.3755     153 -64.6932     154 -64.4720     155 -64.8197
     156 -64.4379     157 -64.3374     158 -64.6630     159 -64.5794     160 -64.5708
     161 -64.3203     162 -64.5465     163 -64.3604     164 -64.2226     165 -64.5558
     166 -64.0769     167 -64.1095     168 -64.4361     169 -64.5321     170 -64.6166
     171 -64.3585     172 -64.6439     173 -65.2907     174 -65.0109     175 -64.6151
     176 -64.9115     177 -64.9269     178 -64.2748     179 -64.6229     180 -64.5167
     181 -63.9511     182 -64.2532     183 -64.5212     184 -64.1848     185 -63.0407
     186 -64.4767     187 -64.3563     188 -65.3787     189 -64.9517     190 -64.6084
     191 -65.3386     192 -64.7761     193 -64.2443     194 -64.5387     195 -64.7901
     196 -64.2901     197 -64.2317     198 -64.5772     199 -64.0360     200 -64.2480
     201 -64.5316     202 -64.3684     203 -64.5518     204 -64.7202     205 -64.6432
     206 -65.3992     207 -64.8922     208 -64.5293     209 -64.4324     210 -64.7726
     211 -64.6129     212 -64.5169     213 -64.4582     214 -64.3735     215 -64.3765
     216 -64.1934     217 -64.2502     218 -64.3486     219 -64.5666     220 -64.6573
     221 -64.2281     222 -64.7685     223 -64.6915     224 -64.4784     225 -64.6587
     226 -64.1381     227 -64.6411     228 -64.6745     229 -64.3631     230 -64.8232
     231 -64.7124     232 -64.5902     233 -65.0467     234 -64.5507     235 -64.6027
     236 -65.1550     237 -64.5727     238 -64.2675     239 -64.6052     240 -64.7243
     241 -64.0848     242 -64.5157     243 -64.3031     244 -62.8670     245 -64.4251
     246 -64.5345     247 -65.1085     248 -64.9104     249 -64.6719     250 -64.6351
     251 -65.3969     252 -64.6555     253 -64.5575     254 -65.0872     255 -64.5056
     256 -64.4986     257 -64.5202     258 -64.4148     259 -62.6736     260 -64.0212
     261 -64.4566     262 -63.3105     263 -64.3712     264 -64.5583     265 -64.6724
     266 -65.2792     267 -64.5307     268 -64.5252     269 -64.9168     270 -64.4095
     271 -64.1937     272 -64.4909     273 -64.7917     274 -64.1066     275 -64.6339
     276 -64.5364     277 -64.1185     278 -64.5705     279 -64.5819     280 -64.2851
     281 -64.9208     282 -64.7468     283 -64.4883     284 -64.9106     285 -64.6336
     286 -64.5454     287 -64.6227     288 -64.6839     289 -64.3720     290 -64.5385
     291 -64.4781     292 -64.2800     293 -64.7214     294 -64.4395     295 -64.5133
     296 -64.4151     297 -64.5862     298 -64.3764     299 -64.5654     300 -64.5692
 
 
 
 E-fermi :   4.2244     XC(G=0): -10.7321     alpha+bet :-10.7496

 Fermi energy:         4.2244244052

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3625      1.00000
      2     -12.8897      1.00000
      3     -12.7725      1.00000
      4     -12.7040      1.00000
      5     -12.6544      1.00000
      6     -12.5947      1.00000
      7     -12.5024      1.00000
      8     -12.4202      1.00000
      9     -12.4061      1.00000
     10     -12.3511      1.00000
     11     -12.3060      1.00000
     12     -12.2878      1.00000
     13     -12.2276      1.00000
     14     -12.1952      1.00000
     15     -12.1880      1.00000
     16     -12.0878      1.00000
     17     -12.0569      1.00000
     18     -12.0217      1.00000
     19     -11.9693      1.00000
     20     -11.9015      1.00000
     21     -11.8699      1.00000
     22     -11.8479      1.00000
     23     -11.7660      1.00000
     24     -11.7550      1.00000
     25     -11.6922      1.00000
     26     -11.6840      1.00000
     27     -11.6480      1.00000
     28     -11.5800      1.00000
     29     -11.5437      1.00000
     30     -11.5152      1.00000
     31     -11.4880      1.00000
     32     -11.4703      1.00000
     33     -11.4502      1.00000
     34     -11.4364      1.00000
     35     -11.4100      1.00000
     36     -11.3567      1.00000
     37     -11.3448      1.00000
     38     -11.3262      1.00000
     39     -11.3085      1.00000
     40     -11.3032      1.00000
     41     -11.2715      1.00000
     42     -11.2612      1.00000
     43     -11.2556      1.00000
     44     -11.2338      1.00000
     45     -11.2238      1.00000
     46     -11.2037      1.00000
     47     -11.1991      1.00000
     48     -11.1897      1.00000
     49     -11.1614      1.00000
     50     -11.1463      1.00000
     51     -11.1267      1.00000
     52     -11.1063      1.00000
     53     -11.0973      1.00000
     54     -11.0879      1.00000
     55     -11.0750      1.00000
     56     -11.0571      1.00000
     57     -11.0423      1.00000
     58     -11.0226      1.00000
     59     -11.0091      1.00000
     60     -10.9810      1.00000
     61     -10.9666      1.00000
     62     -10.9531      1.00000
     63     -10.9332      1.00000
     64     -10.9196      1.00000
     65     -10.9035      1.00000
     66     -10.8881      1.00000
     67     -10.8707      1.00000
     68     -10.8481      1.00000
     69     -10.8237      1.00000
     70     -10.7921      1.00000
     71     -10.7801      1.00000
     72     -10.7705      1.00000
     73     -10.7457      1.00000
     74     -10.7248      1.00000
     75     -10.7209      1.00000
     76     -10.7027      1.00000
     77     -10.6962      1.00000
     78     -10.6877      1.00000
     79     -10.6408      1.00000
     80     -10.6224      1.00000
     81     -10.6072      1.00000
     82     -10.6060      1.00000
     83     -10.5834      1.00000
     84     -10.5767      1.00000
     85     -10.5701      1.00000
     86     -10.5537      1.00000
     87     -10.5306      1.00000
     88     -10.5216      1.00000
     89     -10.5152      1.00000
     90     -10.4955      1.00000
     91     -10.4804      1.00000
     92     -10.4700      1.00000
     93     -10.4565      1.00000
     94     -10.4496      1.00000
     95     -10.4445      1.00000
     96     -10.4348      1.00000
     97     -10.4297      1.00000
     98     -10.4128      1.00000
     99     -10.3982      1.00000
    100     -10.3678      1.00000
    101     -10.3632      1.00000
    102     -10.3543      1.00000
    103     -10.3475      1.00000
    104     -10.3390      1.00000
    105     -10.3329      1.00000
    106     -10.3138      1.00000
    107     -10.2959      1.00000
    108     -10.2932      1.00000
    109     -10.2813      1.00000
    110     -10.2711      1.00000
    111     -10.2583      1.00000
    112     -10.2414      1.00000
    113     -10.2400      1.00000
    114     -10.2278      1.00000
    115     -10.2176      1.00000
    116     -10.2142      1.00000
    117     -10.1945      1.00000
    118     -10.1821      1.00000
    119     -10.1599      1.00000
    120     -10.1439      1.00000
    121     -10.1320      1.00000
    122     -10.1184      1.00000
    123     -10.1015      1.00000
    124     -10.0952      1.00000
    125     -10.0801      1.00000
    126     -10.0646      1.00000
    127     -10.0528      1.00000
    128     -10.0400      1.00000
    129     -10.0263      1.00000
    130     -10.0007      1.00000
    131      -9.9715      1.00000
    132      -9.9658      1.00000
    133      -9.9576      1.00000
    134      -9.9302      1.00000
    135      -9.9223      1.00000
    136      -9.9068      1.00000
    137      -9.8849      1.00000
    138      -9.8747      1.00000
    139      -9.8590      1.00000
    140      -9.8204      1.00000
    141      -9.8041      1.00000
    142      -9.7940      1.00000
    143      -9.7572      1.00000
    144      -9.7232      1.00000
    145      -9.7032      1.00000
    146      -9.6387      1.00000
    147      -9.5064      1.00000
    148      -8.8851      1.00000
    149      -8.7468      1.00000
    150      -8.6838      1.00000
    151      -4.7551      1.00000
    152      -4.3333      1.00000
    153      -4.1374      1.00000
    154      -4.1140      1.00000
    155      -3.9664      1.00000
    156      -3.8941      1.00000
    157      -3.8324      1.00000
    158      -3.8141      1.00000
    159      -3.7731      1.00000
    160      -3.7520      1.00000
    161      -3.7278      1.00000
    162      -3.7073      1.00000
    163      -3.6931      1.00000
    164      -3.6883      1.00000
    165      -3.6581      1.00000
    166      -3.6369      1.00000
    167      -3.6163      1.00000
    168      -3.5984      1.00000
    169      -3.5868      1.00000
    170      -3.5692      1.00000
    171      -3.5624      1.00000
    172      -3.5480      1.00000
    173      -3.5247      1.00000
    174      -3.5185      1.00000
    175      -3.4895      1.00000
    176      -3.4818      1.00000
    177      -3.4685      1.00000
    178      -3.4631      1.00000
    179      -3.4468      1.00000
    180      -3.4277      1.00000
    181      -3.4091      1.00000
    182      -3.4012      1.00000
    183      -3.3813      1.00000
    184      -3.3731      1.00000
    185      -3.3697      1.00000
    186      -3.3503      1.00000
    187      -3.3290      1.00000
    188      -3.2993      1.00000
    189      -3.2915      1.00000
    190      -3.2596      1.00000
    191      -3.2488      1.00000
    192      -3.2398      1.00000
    193      -3.2167      1.00000
    194      -3.1984      1.00000
    195      -3.1801      1.00000
    196      -3.1617      1.00000
    197      -3.1438      1.00000
    198      -3.1305      1.00000
    199      -3.1192      1.00000
    200      -3.1095      1.00000
    201      -3.1053      1.00000
    202      -3.0991      1.00000
    203      -3.0644      1.00000
    204      -3.0606      1.00000
    205      -3.0418      1.00000
    206      -3.0140      1.00000
    207      -3.0035      1.00000
    208      -2.9978      1.00000
    209      -2.9857      1.00000
    210      -2.9767      1.00000
    211      -2.9705      1.00000
    212      -2.9578      1.00000
    213      -2.9562      1.00000
    214      -2.9386      1.00000
    215      -2.9239      1.00000
    216      -2.9127      1.00000
    217      -2.9105      1.00000
    218      -2.8900      1.00000
    219      -2.8866      1.00000
    220      -2.8774      1.00000
    221      -2.8588      1.00000
    222      -2.8375      1.00000
    223      -2.8350      1.00000
    224      -2.8132      1.00000
    225      -2.8055      1.00000
    226      -2.7934      1.00000
    227      -2.7771      1.00000
    228      -2.7624      1.00000
    229      -2.7341      1.00000
    230      -2.7281      1.00000
    231      -2.7182      1.00000
    232      -2.6993      1.00000
    233      -2.6937      1.00000
    234      -2.6747      1.00000
    235      -2.6424      1.00000
    236      -2.6152      1.00000
    237      -2.5675      1.00000
    238      -2.5408      1.00000
    239      -2.5241      1.00000
    240      -2.4872      1.00000
    241      -2.4788      1.00000
    242      -2.4678      1.00000
    243      -2.4391      1.00000
    244      -2.4287      1.00000
    245      -2.4181      1.00000
    246      -2.4016      1.00000
    247      -2.3836      1.00000
    248      -2.3449      1.00000
    249      -2.3356      1.00000
    250      -2.3190      1.00000
    251      -2.3089      1.00000
    252      -2.2869      1.00000
    253      -2.2569      1.00000
    254      -2.2356      1.00000
    255      -2.2233      1.00000
    256      -2.2093      1.00000
    257      -2.1896      1.00000
    258      -2.1848      1.00000
    259      -2.1713      1.00000
    260      -2.1536      1.00000
    261      -2.1431      1.00000
    262      -2.1294      1.00000
    263      -2.1222      1.00000
    264      -2.1119      1.00000
    265      -2.0988      1.00000
    266      -2.0875      1.00000
    267      -2.0577      1.00000
    268      -2.0405      1.00000
    269      -2.0255      1.00000
    270      -1.9932      1.00000
    271      -1.9564      1.00000
    272      -1.9318      1.00000
    273      -1.8583      1.00000
    274      -1.8054      1.00000
    275      -1.7488      1.00000
    276      -1.7344      1.00000
    277      -1.6782      1.00000
    278      -1.6353      1.00000
    279      -1.6251      1.00000
    280      -1.6201      1.00000
    281      -1.6140      1.00000
    282      -1.5945      1.00000
    283      -1.5819      1.00000
    284      -1.5666      1.00000
    285      -1.5399      1.00000
    286      -1.5230      1.00000
    287      -1.5159      1.00000
    288      -1.4919      1.00000
    289      -1.4844      1.00000
    290      -1.4583      1.00000
    291      -1.4453      1.00000
    292      -1.4361      1.00000
    293      -1.4154      1.00000
    294      -1.3819      1.00000
    295      -1.3572      1.00000
    296      -1.3220      1.00000
    297      -1.3100      1.00000
    298      -1.2874      1.00000
    299      -1.2511      1.00000
    300      -1.2151      1.00000
    301      -1.1964      1.00000
    302      -1.1804      1.00000
    303      -1.1633      1.00000
    304      -1.1253      1.00000
    305      -1.0976      1.00000
    306      -1.0702      1.00000
    307      -1.0413      1.00000
    308      -1.0022      1.00000
    309      -0.8749      1.00000
    310      -0.8518      1.00000
    311      -0.8343      1.00000
    312      -0.8091      1.00000
    313      -0.7959      1.00000
    314      -0.7825      1.00000
    315      -0.7615      1.00000
    316      -0.7425      1.00000
    317      -0.7375      1.00000
    318      -0.7214      1.00000
    319      -0.6985      1.00000
    320      -0.6759      1.00000
    321      -0.6592      1.00000
    322      -0.6486      1.00000
    323      -0.6086      1.00000
    324      -0.5938      1.00000
    325      -0.5756      1.00000
    326      -0.5545      1.00000
    327      -0.5477      1.00000
    328      -0.5370      1.00000
    329      -0.5183      1.00000
    330      -0.5077      1.00000
    331      -0.4801      1.00000
    332      -0.4683      1.00000
    333      -0.4561      1.00000
    334      -0.4308      1.00000
    335      -0.4281      1.00000
    336      -0.4067      1.00000
    337      -0.3882      1.00000
    338      -0.3856      1.00000
    339      -0.3686      1.00000
    340      -0.3558      1.00000
    341      -0.3461      1.00000
    342      -0.3336      1.00000
    343      -0.3082      1.00000
    344      -0.3038      1.00000
    345      -0.2919      1.00000
    346      -0.2815      1.00000
    347      -0.2777      1.00000
    348      -0.2586      1.00000
    349      -0.2417      1.00000
    350      -0.2372      1.00000
    351      -0.2330      1.00000
    352      -0.2220      1.00000
    353      -0.2161      1.00000
    354      -0.2029      1.00000
    355      -0.1921      1.00000
    356      -0.1811      1.00000
    357      -0.1698      1.00000
    358      -0.1626      1.00000
    359      -0.1523      1.00000
    360      -0.1436      1.00000
    361      -0.1297      1.00000
    362      -0.1189      1.00000
    363      -0.1179      1.00000
    364      -0.1074      1.00000
    365      -0.1027      1.00000
    366      -0.0885      1.00000
    367      -0.0854      1.00000
    368      -0.0747      1.00000
    369      -0.0689      1.00000
    370      -0.0627      1.00000
    371      -0.0467      1.00000
    372      -0.0418      1.00000
    373      -0.0236      1.00000
    374      -0.0186      1.00000
    375      -0.0132      1.00000
    376      -0.0023      1.00000
    377       0.0033      1.00000
    378       0.0128      1.00000
    379       0.0200      1.00000
    380       0.0293      1.00000
    381       0.0461      1.00000
    382       0.0558      1.00000
    383       0.0818      1.00000
    384       0.0980      1.00000
    385       0.1002      1.00000
    386       0.1154      1.00000
    387       0.1328      1.00000
    388       0.1435      1.00000
    389       0.1582      1.00000
    390       0.1640      1.00000
    391       0.1986      1.00000
    392       0.2095      1.00000
    393       0.2207      1.00000
    394       0.2340      1.00000
    395       0.2438      1.00000
    396       0.2584      1.00000
    397       0.2640      1.00000
    398       0.2826      1.00000
    399       0.2861      1.00000
    400       0.2920      1.00000
    401       0.3092      1.00000
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    843      10.9115      0.00000
    844      11.0106      0.00000
 Fermi energy:         4.2244244052

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3625      1.00000
      2     -12.8897      1.00000
      3     -12.7726      1.00000
      4     -12.7040      1.00000
      5     -12.6544      1.00000
      6     -12.5947      1.00000
      7     -12.5025      1.00000
      8     -12.4202      1.00000
      9     -12.4061      1.00000
     10     -12.3511      1.00000
     11     -12.3060      1.00000
     12     -12.2878      1.00000
     13     -12.2277      1.00000
     14     -12.1952      1.00000
     15     -12.1881      1.00000
     16     -12.0878      1.00000
     17     -12.0570      1.00000
     18     -12.0218      1.00000
     19     -11.9693      1.00000
     20     -11.9015      1.00000
     21     -11.8699      1.00000
     22     -11.8479      1.00000
     23     -11.7661      1.00000
     24     -11.7550      1.00000
     25     -11.6923      1.00000
     26     -11.6841      1.00000
     27     -11.6480      1.00000
     28     -11.5800      1.00000
     29     -11.5437      1.00000
     30     -11.5152      1.00000
     31     -11.4881      1.00000
     32     -11.4704      1.00000
     33     -11.4503      1.00000
     34     -11.4364      1.00000
     35     -11.4101      1.00000
     36     -11.3568      1.00000
     37     -11.3449      1.00000
     38     -11.3263      1.00000
     39     -11.3086      1.00000
     40     -11.3032      1.00000
     41     -11.2715      1.00000
     42     -11.2613      1.00000
     43     -11.2557      1.00000
     44     -11.2339      1.00000
     45     -11.2239      1.00000
     46     -11.2037      1.00000
     47     -11.1992      1.00000
     48     -11.1898      1.00000
     49     -11.1615      1.00000
     50     -11.1464      1.00000
     51     -11.1267      1.00000
     52     -11.1064      1.00000
     53     -11.0974      1.00000
     54     -11.0880      1.00000
     55     -11.0751      1.00000
     56     -11.0571      1.00000
     57     -11.0424      1.00000
     58     -11.0227      1.00000
     59     -11.0092      1.00000
     60     -10.9811      1.00000
     61     -10.9667      1.00000
     62     -10.9532      1.00000
     63     -10.9332      1.00000
     64     -10.9197      1.00000
     65     -10.9036      1.00000
     66     -10.8882      1.00000
     67     -10.8708      1.00000
     68     -10.8482      1.00000
     69     -10.8237      1.00000
     70     -10.7922      1.00000
     71     -10.7802      1.00000
     72     -10.7706      1.00000
     73     -10.7458      1.00000
     74     -10.7249      1.00000
     75     -10.7210      1.00000
     76     -10.7028      1.00000
     77     -10.6962      1.00000
     78     -10.6878      1.00000
     79     -10.6409      1.00000
     80     -10.6225      1.00000
     81     -10.6074      1.00000
     82     -10.6061      1.00000
     83     -10.5835      1.00000
     84     -10.5768      1.00000
     85     -10.5702      1.00000
     86     -10.5538      1.00000
     87     -10.5307      1.00000
     88     -10.5217      1.00000
     89     -10.5153      1.00000
     90     -10.4956      1.00000
     91     -10.4805      1.00000
     92     -10.4701      1.00000
     93     -10.4566      1.00000
     94     -10.4497      1.00000
     95     -10.4446      1.00000
     96     -10.4349      1.00000
     97     -10.4298      1.00000
     98     -10.4129      1.00000
     99     -10.3983      1.00000
    100     -10.3679      1.00000
    101     -10.3634      1.00000
    102     -10.3544      1.00000
    103     -10.3476      1.00000
    104     -10.3391      1.00000
    105     -10.3331      1.00000
    106     -10.3139      1.00000
    107     -10.2960      1.00000
    108     -10.2933      1.00000
    109     -10.2813      1.00000
    110     -10.2712      1.00000
    111     -10.2584      1.00000
    112     -10.2415      1.00000
    113     -10.2401      1.00000
    114     -10.2279      1.00000
    115     -10.2177      1.00000
    116     -10.2143      1.00000
    117     -10.1946      1.00000
    118     -10.1822      1.00000
    119     -10.1600      1.00000
    120     -10.1440      1.00000
    121     -10.1321      1.00000
    122     -10.1185      1.00000
    123     -10.1016      1.00000
    124     -10.0953      1.00000
    125     -10.0803      1.00000
    126     -10.0648      1.00000
    127     -10.0529      1.00000
    128     -10.0401      1.00000
    129     -10.0264      1.00000
    130     -10.0008      1.00000
    131      -9.9716      1.00000
    132      -9.9659      1.00000
    133      -9.9577      1.00000
    134      -9.9304      1.00000
    135      -9.9224      1.00000
    136      -9.9069      1.00000
    137      -9.8850      1.00000
    138      -9.8748      1.00000
    139      -9.8592      1.00000
    140      -9.8205      1.00000
    141      -9.8042      1.00000
    142      -9.7941      1.00000
    143      -9.7573      1.00000
    144      -9.7233      1.00000
    145      -9.7032      1.00000
    146      -9.6388      1.00000
    147      -9.5065      1.00000
    148      -8.8834      1.00000
    149      -8.7457      1.00000
    150      -8.6837      1.00000
    151      -4.7550      1.00000
    152      -4.3331      1.00000
    153      -4.1373      1.00000
    154      -4.1139      1.00000
    155      -3.9663      1.00000
    156      -3.8940      1.00000
    157      -3.8323      1.00000
    158      -3.8141      1.00000
    159      -3.7731      1.00000
    160      -3.7520      1.00000
    161      -3.7278      1.00000
    162      -3.7073      1.00000
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    774       9.8804      0.00000
    775       9.8910      0.00000
    776       9.9038      0.00000
    777       9.9240      0.00000
    778       9.9345      0.00000
    779       9.9600      0.00000
    780       9.9711      0.00000
    781       9.9764      0.00000
    782       9.9795      0.00000
    783      10.0015      0.00000
    784      10.0078      0.00000
    785      10.0192      0.00000
    786      10.0294      0.00000
    787      10.0390      0.00000
    788      10.0617      0.00000
    789      10.0695      0.00000
    790      10.0824      0.00000
    791      10.1009      0.00000
    792      10.1151      0.00000
    793      10.1281      0.00000
    794      10.1391      0.00000
    795      10.1525      0.00000
    796      10.1729      0.00000
    797      10.1782      0.00000
    798      10.1886      0.00000
    799      10.1980      0.00000
    800      10.2090      0.00000
    801      10.2217      0.00000
    802      10.2379      0.00000
    803      10.2432      0.00000
    804      10.2487      0.00000
    805      10.2768      0.00000
    806      10.2822      0.00000
    807      10.3039      0.00000
    808      10.3144      0.00000
    809      10.3243      0.00000
    810      10.3297      0.00000
    811      10.3382      0.00000
    812      10.3542      0.00000
    813      10.3822      0.00000
    814      10.3906      0.00000
    815      10.4018      0.00000
    816      10.4101      0.00000
    817      10.4286      0.00000
    818      10.4454      0.00000
    819      10.4519      0.00000
    820      10.4695      0.00000
    821      10.4726      0.00000
    822      10.4809      0.00000
    823      10.5085      0.00000
    824      10.5170      0.00000
    825      10.5357      0.00000
    826      10.5555      0.00000
    827      10.5700      0.00000
    828      10.5753      0.00000
    829      10.5950      0.00000
    830      10.6113      0.00000
    831      10.6319      0.00000
    832      10.6516      0.00000
    833      10.6555      0.00000
    834      10.6743      0.00000
    835      10.7112      0.00000
    836      10.7386      0.00000
    837      10.7715      0.00000
    838      10.7893      0.00000
    839      10.7983      0.00000
    840      10.8387      0.00000
    841      10.8881      0.00000
    842      10.9078      0.00000
    843      10.9560      0.00000
    844      10.9732      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   0.008  -0.006  -0.011   0.014  -0.011  -0.021
  6.539   7.796   0.010  -0.008  -0.014   0.018  -0.014  -0.025
  0.008   0.010   1.269  -0.000  -0.000   2.120  -0.000  -0.000
 -0.006  -0.008  -0.000   1.270  -0.000  -0.000   2.123  -0.001
 -0.011  -0.014  -0.000  -0.000   1.273  -0.000  -0.001   2.127
  0.014   0.018   2.120  -0.000  -0.000   3.559  -0.000  -0.001
 -0.011  -0.014  -0.000   2.123  -0.001  -0.000   3.565  -0.001
 -0.021  -0.025  -0.000  -0.001   2.127  -0.001  -0.001   3.571
 -0.002  -0.002  -0.005   0.001   0.007  -0.010   0.002   0.012
 -0.001  -0.001  -0.003   0.004   0.001  -0.005   0.007   0.002
 -0.002  -0.003  -0.003  -0.004   0.004  -0.005  -0.008   0.007
 -0.001  -0.001   0.001  -0.005  -0.005   0.002  -0.009  -0.008
  0.006   0.007  -0.002  -0.001  -0.006  -0.004  -0.001  -0.011
 pseudopotential strength for first ion, spin component:           2
  5.477   6.538   0.008  -0.006  -0.011   0.014  -0.011  -0.021
  6.538   7.796   0.010  -0.008  -0.014   0.018  -0.014  -0.025
  0.008   0.010   1.269  -0.000  -0.000   2.120  -0.000  -0.000
 -0.006  -0.008  -0.000   1.270  -0.000  -0.000   2.123  -0.001
 -0.011  -0.014  -0.000  -0.000   1.273  -0.000  -0.001   2.127
  0.014   0.018   2.120  -0.000  -0.000   3.559  -0.000  -0.001
 -0.011  -0.014  -0.000   2.123  -0.001  -0.000   3.565  -0.001
 -0.021  -0.025  -0.000  -0.001   2.127  -0.001  -0.001   3.571
 -0.002  -0.002  -0.005   0.001   0.007  -0.010   0.002   0.012
 -0.001  -0.001  -0.004   0.004   0.001  -0.005   0.007   0.002
 -0.002  -0.003  -0.003  -0.004   0.004  -0.005  -0.008   0.007
 -0.001  -0.001   0.001  -0.005  -0.005   0.002  -0.009  -0.008
  0.006   0.007  -0.002  -0.001  -0.006  -0.004  -0.001  -0.011
 total augmentation occupancy for first ion, spin component:           1
  7.316  -3.751   0.409  -0.338  -0.284  -0.140   0.115   0.093  -0.070  -0.049  -0.134   0.047   0.047
 -3.751   2.096  -0.254   0.187   0.154   0.088  -0.069  -0.058   0.033   0.028   0.063  -0.023  -0.030
  0.409  -0.254   3.859  -0.177  -0.261  -1.057   0.056   0.079   0.029  -0.274  -0.038   0.033   0.403
 -0.338   0.187  -0.177   3.086   0.186   0.056  -0.834  -0.056   0.032   0.029   0.394  -0.012  -0.012
 -0.284   0.154  -0.261   0.186   4.149   0.079  -0.056  -1.148   0.519   0.034   0.032  -0.310  -0.104
 -0.140   0.088  -1.057   0.056   0.079   0.306  -0.018  -0.026  -0.007   0.074   0.012  -0.009  -0.107
  0.115  -0.069   0.056  -0.834  -0.056  -0.018   0.237   0.018  -0.009  -0.009  -0.102   0.004   0.004
  0.093  -0.058   0.079  -0.056  -1.148  -0.026   0.018   0.337  -0.139  -0.009  -0.011   0.083   0.030
 -0.070   0.033   0.029   0.032   0.519  -0.007  -0.009  -0.139   0.141  -0.001   0.008  -0.048   0.003
 -0.049   0.028  -0.274   0.029   0.034   0.074  -0.009  -0.009  -0.001   0.068  -0.001  -0.008  -0.034
 -0.134   0.063  -0.038   0.394   0.032   0.012  -0.102  -0.011   0.008  -0.001   0.132   0.006  -0.004
  0.047  -0.023   0.033  -0.012  -0.310  -0.009   0.004   0.083  -0.048  -0.008   0.006   0.078   0.011
  0.047  -0.030   0.403  -0.012  -0.104  -0.107   0.004   0.030   0.003  -0.034  -0.004   0.011   0.124
 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        1.010   1.381   0.377   2.767
    2        1.004   1.377   0.373   2.754
    3        1.008   1.393   0.377   2.778
    4        1.010   1.415   0.387   2.813
    5        1.016   1.434   0.396   2.846
    6        1.012   1.422   0.390   2.824
    7        1.009   1.402   0.383   2.794
    8        1.011   1.431   0.396   2.838
    9        1.005   1.380   0.372   2.758
   10        1.008   1.359   0.365   2.732
   11        1.013   1.421   0.391   2.825
   12        1.003   1.373   0.372   2.748
   13        1.001   1.335   0.352   2.689
   14        0.997   1.352   0.364   2.712
   15        1.008   1.401   0.382   2.791
   16        1.006   1.361   0.369   2.736
   17        0.995   1.303   0.337   2.635
   18        1.007   1.380   0.372   2.759
   19        1.022   1.283   0.343   2.647
   20        1.004   1.357   0.367   2.728
   21        1.003   1.375   0.373   2.751
   22        1.016   1.401   0.386   2.803
   23        1.032   1.385   0.381   2.798
   24        1.018   1.442   0.403   2.863
   25        1.008   1.387   0.376   2.771
   26        1.008   1.298   0.349   2.656
   27        1.017   1.450   0.402   2.869
   28        1.008   1.389   0.375   2.772
   29        1.001   1.352   0.360   2.713
   30        1.011   1.404   0.383   2.798
   31        1.019   1.402   0.393   2.814
   32        1.014   1.425   0.393   2.832
   33        1.002   1.344   0.355   2.701
   34        1.023   1.294   0.363   2.679
   35        0.998   1.349   0.362   2.708
   36        1.023   1.470   0.415   2.908
   37        1.020   1.281   0.349   2.649
   38        1.025   1.445   0.405   2.875
   39        1.006   1.365   0.367   2.738
   40        1.017   1.447   0.403   2.866
   41        1.018   1.368   0.366   2.752
   42        1.020   1.457   0.408   2.885
   43        1.015   1.404   0.382   2.801
   44        1.011   1.418   0.390   2.819
   45        0.995   1.313   0.341   2.650
   46        1.021   1.441   0.400   2.863
   47        1.003   1.389   0.383   2.775
   48        1.003   1.364   0.367   2.733
   49        1.022   1.439   0.404   2.865
   50        1.006   1.376   0.370   2.751
   51        1.008   1.389   0.376   2.773
   52        1.008   1.358   0.377   2.742
   53        1.017   1.430   0.394   2.841
   54        1.011   1.403   0.383   2.796
   55        1.006   1.366   0.367   2.739
   56        1.015   1.346   0.360   2.721
   57        1.014   1.437   0.399   2.850
   58        1.010   1.376   0.373   2.760
   59        1.014   1.401   0.383   2.797
   60        0.993   1.301   0.338   2.631
   61        1.005   1.381   0.373   2.760
   62        1.015   1.445   0.403   2.863
   63        1.006   1.379   0.370   2.755
   64        1.010   1.339   0.358   2.706
   65        1.006   1.374   0.367   2.747
   66        1.000   1.346   0.359   2.705
   67        1.008   1.373   0.370   2.751
   68        1.010   1.419   0.394   2.823
   69        1.008   1.376   0.370   2.754
   70        1.009   1.400   0.380   2.789
   71        1.000   1.347   0.358   2.705
   72        1.002   1.353   0.361   2.716
   73        1.001   1.333   0.350   2.684
   74        1.005   1.381   0.374   2.760
   75        1.002   1.356   0.359   2.717
   76        0.999   1.342   0.355   2.697
   77        0.990   1.269   0.320   2.579
   78        1.000   1.351   0.360   2.711
   79        1.009   1.392   0.379   2.780
   80        1.007   1.393   0.378   2.779
   81        1.016   1.438   0.399   2.852
   82        1.012   1.429   0.397   2.837
   83        1.013   1.382   0.375   2.771
   84        1.011   1.413   0.387   2.810
   85        1.011   1.409   0.382   2.802
   86        1.017   1.421   0.392   2.830
   87        1.010   1.400   0.380   2.791
   88        1.005   1.372   0.367   2.744
   89        1.013   1.426   0.393   2.832
   90        1.004   1.329   0.348   2.681
   91        1.013   1.430   0.396   2.839
   92        1.017   1.428   0.395   2.840
   93        1.000   1.333   0.351   2.684
   94        1.005   1.344   0.361   2.711
   95        1.003   1.363   0.371   2.738
   96        1.015   1.403   0.380   2.797
   97        1.007   1.357   0.372   2.735
   98        1.008   1.316   0.411   2.735
   99        1.009   1.384   0.374   2.767
  100        1.005   1.389   0.382   2.776
  101        1.042   1.489   0.425   2.956
  102        1.012   1.433   0.401   2.846
  103        1.015   1.442   0.402   2.859
  104        1.024   1.464   0.409   2.897
  105        0.998   1.305   0.336   2.640
  106        1.014   1.429   0.394   2.837
  107        1.005   1.355   0.359   2.720
  108        1.010   1.402   0.382   2.794
  109        1.011   1.388   0.381   2.780
  110        0.995   1.292   0.339   2.626
  111        1.005   1.355   0.362   2.721
  112        1.018   1.414   0.403   2.835
  113        1.008   1.286   0.340   2.634
  114        1.017   1.420   0.390   2.828
  115        1.011   1.413   0.394   2.818
  116        1.023   1.408   0.399   2.830
  117        1.007   1.390   0.378   2.776
  118        1.001   1.343   0.354   2.697
  119        1.014   1.418   0.390   2.821
  120        1.002   1.340   0.352   2.694
  121        1.017   1.424   0.392   2.833
  122        1.011   1.406   0.385   2.803
  123        1.003   1.362   0.363   2.728
  124        1.005   1.377   0.371   2.754
  125        1.005   1.353   0.361   2.718
  126        1.017   1.435   0.397   2.849
  127        0.997   1.307   0.339   2.643
  128        0.994   1.263   0.326   2.584
  129        1.009   1.382   0.373   2.765
  130        1.001   1.336   0.350   2.687
  131        1.012   1.395   0.381   2.787
  132        1.016   1.438   0.399   2.854
  133        1.003   1.335   0.349   2.687
  134        1.004   1.358   0.360   2.721
  135        1.007   1.396   0.381   2.784
  136        1.014   1.437   0.400   2.851
  137        1.016   1.414   0.384   2.814
  138        1.002   1.359   0.362   2.722
  139        1.010   1.385   0.373   2.768
  140        1.018   1.451   0.403   2.872
  141        1.009   1.400   0.381   2.789
  142        0.999   1.344   0.357   2.699
  143        1.020   1.441   0.399   2.860
  144        1.003   1.345   0.354   2.702
  145        1.001   1.350   0.357   2.709
  146        1.003   1.343   0.353   2.699
  147        1.012   1.423   0.395   2.830
  148        1.006   1.394   0.379   2.779
  149        1.006   1.368   0.366   2.741
  150        1.002   1.357   0.362   2.721
  151        1.241   2.435   0.000   3.676
  152        1.244   2.417   0.000   3.661
  153        1.241   2.465   0.000   3.706
  154        1.240   2.463   0.000   3.704
  155        1.241   2.476   0.000   3.717
  156        1.241   2.432   0.000   3.672
  157        1.240   2.444   0.000   3.684
  158        1.240   2.455   0.000   3.695
  159        1.240   2.447   0.000   3.687
  160        1.241   2.444   0.000   3.685
  161        1.244   2.426   0.000   3.670
  162        1.240   2.444   0.000   3.684
  163        1.240   2.459   0.000   3.699
  164        1.241   2.415   0.000   3.657
  165        1.241   2.434   0.000   3.675
  166        1.243   2.433   0.000   3.676
  167        1.240   2.447   0.000   3.687
  168        1.242   2.431   0.000   3.673
  169        1.244   2.435   0.000   3.679
  170        1.254   2.421   0.000   3.675
  171        1.244   2.395   0.000   3.639
  172        1.241   2.458   0.000   3.700
  173        1.257   2.402   0.000   3.659
  174        1.245   2.473   0.000   3.718
  175        1.239   2.474   0.000   3.714
  176        1.244   2.458   0.000   3.702
  177        1.242   2.445   0.000   3.687
  178        1.241   2.462   0.000   3.703
  179        1.240   2.483   0.000   3.723
  180        1.243   2.418   0.000   3.661
  181        1.242   2.426   0.000   3.668
  182        1.244   2.449   0.000   3.693
  183        1.242   2.470   0.000   3.712
  184        1.242   2.473   0.000   3.715
  185        1.265   2.349   0.000   3.614
  186        1.244   2.429   0.000   3.673
  187        1.245   2.411   0.000   3.656
  188        1.263   2.376   0.000   3.639
  189        1.244   2.479   0.000   3.722
  190        1.240   2.491   0.000   3.731
  191        1.247   2.471   0.000   3.719
  192        1.240   2.436   0.000   3.676
  193        1.241   2.427   0.000   3.668
  194        1.243   2.437   0.000   3.680
  195        1.241   2.458   0.000   3.698
  196        1.242   2.443   0.000   3.685
  197        1.243   2.423   0.000   3.666
  198        1.242   2.446   0.000   3.688
  199        1.242   2.432   0.000   3.675
  200        1.243   2.445   0.000   3.688
  201        1.241   2.468   0.000   3.708
  202        1.244   2.430   0.000   3.674
  203        1.245   2.454   0.000   3.699
  204        1.243   2.462   0.000   3.706
  205        1.240   2.453   0.000   3.693
  206        1.245   2.504   0.000   3.750
  207        1.241   2.459   0.000   3.700
  208        1.243   2.420   0.000   3.663
  209        1.245   2.420   0.000   3.664
  210        1.242   2.453   0.000   3.694
  211        1.240   2.458   0.000   3.698
  212        1.240   2.454   0.000   3.694
  213        1.241   2.446   0.000   3.687
  214        1.242   2.439   0.000   3.681
  215        1.245   2.449   0.000   3.694
  216        1.240   2.425   0.000   3.665
  217        1.241   2.429   0.000   3.670
  218        1.244   2.423   0.000   3.667
  219        1.242   2.439   0.000   3.681
  220        1.242   2.453   0.000   3.695
  221        1.241   2.403   0.000   3.645
  222        1.241   2.456   0.000   3.697
  223        1.240   2.478   0.000   3.718
  224        1.244   2.425   0.000   3.670
  225        1.241   2.457   0.000   3.698
  226        1.244   2.427   0.000   3.671
  227        1.241   2.438   0.000   3.679
  228        1.240   2.455   0.000   3.696
  229        1.245   2.449   0.000   3.694
  230        1.242   2.455   0.000   3.697
  231        1.241   2.469   0.000   3.710
  232        1.241   2.454   0.000   3.694
  233        1.241   2.473   0.000   3.714
  234        1.240   2.458   0.000   3.698
  235        1.244   2.459   0.000   3.703
  236        1.242   2.480   0.000   3.722
  237        1.241   2.450   0.000   3.691
  238        1.241   2.421   0.000   3.663
  239        1.240   2.456   0.000   3.696
  240        1.243   2.474   0.000   3.717
  241        1.239   2.464   0.000   3.703
  242        1.241   2.430   0.000   3.671
  243        1.242   2.423   0.000   3.666
  244        1.274   2.337   0.000   3.611
  245        1.247   2.443   0.000   3.691
  246        1.242   2.456   0.000   3.698
  247        1.253   2.410   0.000   3.663
  248        1.248   2.445   0.000   3.693
  249        1.241   2.479   0.000   3.720
  250        1.246   2.420   0.000   3.666
  251        1.259   2.404   0.000   3.663
  252        1.240   2.451   0.000   3.691
  253        1.241   2.470   0.000   3.711
  254        1.242   2.460   0.000   3.702
  255        1.243   2.438   0.000   3.681
  256        1.247   2.492   0.000   3.739
  257        1.241   2.446   0.000   3.687
  258        1.241   2.433   0.000   3.673
  259        1.258   2.404   0.000   3.662
  260        1.244   2.406   0.000   3.650
  261        1.241   2.438   0.000   3.679
  262        1.245   2.475   0.000   3.721
  263        1.249   2.427   0.000   3.676
  264        1.241   2.460   0.000   3.702
  265        1.250   2.443   0.000   3.693
  266        1.253   2.412   0.000   3.665
  267        1.240   2.436   0.000   3.676
  268        1.243   2.466   0.000   3.709
  269        1.241   2.451   0.000   3.692
  270        1.242   2.421   0.000   3.663
  271        1.242   2.422   0.000   3.664
  272        1.242   2.437   0.000   3.678
  273        1.240   2.469   0.000   3.709
  274        1.248   2.445   0.000   3.693
  275        1.240   2.476   0.000   3.717
  276        1.241   2.453   0.000   3.693
  277        1.242   2.425   0.000   3.667
  278        1.243   2.445   0.000   3.688
  279        1.243   2.445   0.000   3.688
  280        1.243   2.421   0.000   3.665
  281        1.243   2.458   0.000   3.701
  282        1.241   2.464   0.000   3.705
  283        1.244   2.440   0.000   3.684
  284        1.244   2.428   0.000   3.673
  285        1.240   2.457   0.000   3.697
  286        1.243   2.470   0.000   3.713
  287        1.241   2.450   0.000   3.691
  288        1.241   2.442   0.000   3.683
  289        1.242   2.455   0.000   3.697
  290        1.240   2.458   0.000   3.698
  291        1.240   2.450   0.000   3.690
  292        1.241   2.430   0.000   3.671
  293        1.239   2.481   0.000   3.720
  294        1.242   2.440   0.000   3.682
  295        1.241   2.450   0.000   3.691
  296        1.241   2.433   0.000   3.674
  297        1.241   2.443   0.000   3.684
  298        1.242   2.431   0.000   3.673
  299        1.241   2.441   0.000   3.682
  300        1.240   2.446   0.000   3.686
--------------------------------------------------
tot        337.842 573.909  56.307 968.058



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.001   0.000   0.001
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.003  -0.006  -0.000  -0.004
 
    CHARGE:  cpu time      0.1322: real time      0.1330
    FORLOC:  cpu time      0.0616: real time      0.0618
    FORNL :  cpu time      1.8108: real time      1.8301
    FORCOR:  cpu time      1.2041: real time      1.2078
    FORHAR:  cpu time      0.0756: real time      0.0759
    MIXING:  cpu time      0.0035: real time      0.0036
    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
 -----------------------------------------------------------------------------------------------
   -.367E+01 0.125E+02 -.779E+01   0.408E+01 -.122E+02 0.765E+01   0.119E+01 -.150E+01 0.139E+01   0.432E-04 -.534E-03 -.224E-03
   -.168E+01 0.232E+01 0.647E+01   0.144E+01 -.295E+01 -.563E+01   -.111E+00 0.697E+00 -.437E+00   -.117E-02 0.543E-03 0.202E-03
   -.126E+01 0.144E+01 -.185E+01   0.108E+01 -.149E+01 0.240E+01   0.358E+00 0.288E+00 0.181E+00   0.415E-03 -.539E-04 0.363E-03
   -.860E+01 0.321E+01 -.506E+01   0.719E+01 -.335E+01 0.383E+01   0.969E+00 0.124E+00 0.144E+00   -.575E-03 -.145E-03 -.794E-03
   0.316E+01 0.708E+01 0.117E+01   -.325E+01 -.626E+01 -.498E+00   -.628E+00 0.303E+00 -.124E+00   -.122E-02 0.828E-03 0.732E-03
   0.472E+01 0.532E+01 -.381E+01   -.477E+01 -.390E+01 0.342E+01   -.477E+00 -.166E+00 0.469E+00   0.231E-03 0.516E-03 -.134E-03
   0.509E+01 -.178E+01 -.155E+01   -.478E+01 0.194E+01 0.101E+01   0.196E+00 -.317E+00 0.144E+00   0.645E-05 0.522E-03 -.487E-03
   0.311E+00 0.172E+01 -.310E+01   -.602E+00 -.125E+01 0.344E+01   -.209E+00 -.558E+00 0.263E+00   -.764E-03 0.766E-03 0.519E-03
   -.279E+01 0.804E+00 -.329E+01   0.184E+01 -.258E-01 0.329E+01   0.474E+00 -.710E+00 0.618E+00   -.195E-03 0.102E-03 -.970E-04
   0.187E+01 -.110E+02 -.179E+01   -.148E+01 0.110E+02 0.268E+01   0.573E+00 0.138E+01 0.853E+00   0.287E-03 0.423E-03 0.218E-03
   -.657E+00 -.481E+01 -.261E+01   0.589E+00 0.638E+01 0.287E+01   -.669E+00 0.767E+00 0.601E+00   -.338E-03 0.623E-03 -.212E-03
   0.465E+01 0.740E+00 -.261E+01   -.401E+01 -.500E+00 0.237E+01   0.746E-01 -.552E+00 -.690E-01   0.195E-03 -.463E-03 -.202E-04
   -.337E+01 0.181E+00 -.740E+01   0.281E+01 0.198E+00 0.697E+01   -.313E-01 -.693E-01 0.924E+00   -.984E-04 0.135E-03 0.223E-05
   -.149E+01 0.400E+01 0.334E+01   0.158E+01 -.367E+01 -.274E+01   -.326E+00 -.991E+00 -.541E+00   -.625E-03 -.755E-04 -.505E-03
   -.314E+00 -.523E+01 0.296E+01   0.305E+00 0.463E+01 -.212E+01   -.283E+00 0.944E+00 -.163E+00   0.269E-03 -.435E-03 0.734E-03
   -.469E+01 -.199E+01 -.452E+01   0.602E+01 0.297E+01 0.372E+01   -.863E+00 -.782E+00 0.559E+00   -.205E-02 -.124E-03 -.999E-03
   -.215E+01 -.255E+01 0.271E+01   0.198E+01 0.213E+01 -.272E+01   -.864E-01 0.488E+00 -.212E+00   -.159E-02 -.425E-03 0.400E-03
   0.485E+01 0.577E+01 0.161E+01   -.374E+01 -.551E+01 -.558E+00   -.791E+00 -.902E+00 -.453E+00   0.627E-03 0.913E-04 0.111E-02
   -.661E+01 0.883E+01 0.364E+01   0.527E+01 -.121E+02 -.292E+01   0.896E+00 0.134E+01 -.345E+00   -.858E-03 0.420E-03 -.149E-02
   0.450E+00 0.319E+01 -.199E+01   -.715E+00 -.402E+01 0.823E+00   0.267E+00 0.114E+01 0.201E+01   -.136E-02 0.945E-03 0.979E-03
   0.783E+00 0.952E+01 -.338E+01   -.108E+01 -.897E+01 0.360E+01   0.187E-01 -.105E+01 -.538E-01   0.112E-04 -.150E-03 0.564E-03
   -.296E+01 -.498E+01 0.672E+01   0.212E+01 0.475E+01 -.728E+01   0.787E+00 0.128E+01 -.134E+01   -.626E-03 0.869E-04 -.142E-02
   0.496E+01 -.103E+01 -.309E+01   -.433E+01 0.784E+00 0.257E+01   0.516E+00 0.406E+00 -.964E+00   -.725E-03 0.839E-03 0.901E-03
   -.285E+01 -.140E+01 0.868E+01   0.259E+01 0.118E+01 -.739E+01   0.816E+00 0.419E+00 -.250E+01   -.185E-03 0.244E-04 0.430E-03
   0.213E+01 -.224E+01 -.263E+01   -.241E+01 0.197E+01 0.186E+01   -.530E+00 -.371E+00 0.572E-01   -.112E-03 0.838E-03 -.917E-03
   -.273E+01 0.175E+02 0.666E+01   0.271E+01 -.144E+02 -.475E+01   -.145E+00 -.368E+01 -.201E+01   -.342E-03 0.138E-02 0.869E-03
   0.352E+01 0.115E+00 -.139E+01   -.269E+01 0.675E+00 0.566E+00   -.843E+00 -.333E+00 0.535E+00   0.183E-03 0.232E-03 0.254E-04
   0.531E-01 -.103E+02 -.315E+01   -.242E+00 0.106E+02 0.199E+01   -.472E+00 0.797E+00 -.197E+00   -.311E-03 0.577E-03 -.769E-03
   -.498E+01 -.590E+01 -.100E+01   0.470E+01 0.686E+01 0.173E+01   0.694E+00 0.462E+00 -.477E+00   -.795E-03 0.249E-03 0.122E-03
   -.675E+01 -.408E+01 0.691E+01   0.683E+01 0.341E+01 -.634E+01   0.577E+00 -.422E-01 -.139E+01   -.251E-04 -.348E-03 0.628E-03
   -.657E+01 -.134E+02 -.484E+01   0.757E+01 0.145E+02 0.471E+01   -.564E+00 -.321E+00 0.806E+00   -.383E-02 -.171E-02 -.444E-03
   -.170E+00 -.867E+01 0.542E+01   0.738E+00 0.845E+01 -.497E+01   0.495E+00 0.417E+00 -.109E+00   -.709E-03 -.117E-02 0.102E-02
   -.171E+01 -.321E+01 -.607E+01   0.116E+01 0.320E+01 0.571E+01   -.479E-01 0.765E+00 0.921E+00   0.482E-04 0.172E-03 0.769E-04
   0.963E+01 0.249E+02 -.110E+02   -.107E+02 -.247E+02 0.109E+02   0.330E+00 -.685E+00 0.136E+00   -.490E-03 0.707E-03 -.250E-02
   0.308E+01 0.545E+01 0.557E+01   -.309E+01 -.528E+01 -.612E+01   0.247E+00 -.104E+01 0.228E+00   -.555E-03 -.618E-03 0.171E-02
   0.306E+01 0.747E+01 0.143E+01   -.252E+01 -.667E+01 -.548E+00   -.332E+00 -.733E+00 -.177E+01   -.171E-03 0.873E-04 0.134E-02
   0.661E+01 -.531E+00 -.670E+01   -.555E+01 -.339E+01 0.562E+01   -.103E+01 0.340E+01 0.148E+01   0.119E-04 -.149E-02 -.240E-02
   0.303E+01 0.125E+02 -.478E+01   -.351E+01 -.130E+02 0.371E+01   0.140E-01 -.666E+00 0.388E+00   0.870E-04 0.103E-02 0.120E-02
   -.958E+01 0.289E+01 -.106E+02   0.879E+01 -.290E+01 0.104E+02   0.204E+01 -.768E-01 0.135E+01   -.340E-03 -.111E-03 0.707E-03
   0.867E+01 0.220E+01 -.820E+01   -.731E+01 -.266E+01 0.562E+01   -.115E+01 0.199E+00 0.116E+01   0.741E-03 0.346E-03 -.154E-02
   -.154E+00 -.622E+01 -.462E+00   0.987E+00 0.604E+01 0.192E+01   -.165E+01 0.268E+00 -.173E+01   0.798E-03 0.715E-03 0.100E-02
   0.330E+01 0.378E+01 0.564E+01   -.175E+01 -.319E+01 -.571E+01   -.103E+01 -.169E-01 -.136E+01   0.176E-03 0.403E-03 0.396E-03
   -.468E+01 -.772E+01 -.364E+01   0.425E+01 0.653E+01 0.365E+01   -.262E+00 0.429E+00 0.814E+00   -.552E-03 0.637E-07 -.497E-03
   0.134E+01 -.277E+01 0.186E+01   -.874E+00 0.258E+01 -.142E+01   -.403E+00 -.400E-02 -.910E+00   0.420E-03 0.102E-04 0.550E-03
   -.437E+01 -.248E+01 0.191E+01   0.482E+01 0.194E+01 -.156E+01   0.366E+00 0.721E-01 0.346E+00   -.269E-03 -.238E-04 0.287E-03
   -.952E+01 0.536E+01 -.788E+01   0.945E+01 -.491E+01 0.688E+01   0.182E+01 -.169E+01 0.108E+00   -.110E-03 -.477E-03 -.149E-03
   0.403E+01 -.423E+01 0.442E+01   -.376E+01 0.332E+01 -.383E+01   -.820E+00 -.686E-01 -.773E+00   0.544E-03 -.114E-02 0.462E-03
   0.503E+01 -.251E+01 -.898E+00   -.504E+01 0.252E+01 0.177E+01   -.922E+00 0.187E+00 0.489E+00   -.122E-05 0.224E-03 0.441E-04
   -.495E+01 -.874E+01 -.863E+01   0.282E+01 0.962E+01 0.688E+01   0.141E+01 -.143E+01 0.142E+01   0.315E-02 -.216E-02 -.227E-03
   0.212E+01 -.266E+01 0.168E+01   -.311E+01 0.309E+01 -.216E+01   -.171E+00 -.665E+00 0.438E+00   0.828E-03 -.160E-02 0.939E-03
   -.683E+00 -.212E+00 -.560E+01   0.111E+00 0.398E+00 0.612E+01   0.921E-02 -.976E-01 0.744E+00   -.509E-03 0.106E-05 -.718E-04
   0.263E+01 0.144E+02 0.698E+00   -.385E+01 -.126E+02 -.190E+00   0.233E+01 -.307E+01 0.158E+00   0.294E-03 0.100E-02 -.188E-02
   0.124E+01 0.298E+01 0.190E+01   -.168E+01 -.257E+01 -.279E+01   0.677E+00 0.119E+00 0.581E+00   0.158E-02 -.110E-02 0.565E-03
   0.158E-01 0.398E+01 -.210E+01   -.184E+00 -.367E+01 0.264E+01   0.718E-01 -.381E+00 -.139E+01   -.566E-03 0.267E-03 0.858E-03
   0.108E+02 0.980E+01 0.157E+01   -.916E+01 -.968E+01 -.248E+01   -.221E+01 -.339E+00 -.183E+00   0.702E-03 -.400E-03 -.104E-02
   0.287E+01 -.581E+01 0.544E+01   -.184E+01 0.494E+01 -.445E+01   -.154E+01 0.205E+01 -.581E+00   0.162E-02 -.351E-04 0.567E-03
   0.331E+00 -.201E+01 -.170E+01   -.522E+00 0.206E+01 0.175E+01   -.319E+00 0.757E+00 -.783E+00   -.403E-03 0.153E-03 0.324E-03
   -.865E+00 -.560E+00 -.121E+01   0.171E+01 0.341E+00 0.187E+01   -.699E+00 0.179E+00 0.865E+00   0.566E-03 -.376E-03 0.122E-03
   -.423E+01 -.237E+01 0.435E+01   0.397E+01 0.190E+01 -.418E+01   0.446E+00 0.257E+00 -.202E+01   0.977E-03 0.129E-03 0.980E-04
   0.304E+01 -.552E+01 -.144E+01   -.318E+01 0.521E+01 0.158E+01   -.916E+00 0.907E+00 0.259E+00   -.335E-03 0.307E-03 0.195E-04
   0.665E-01 0.173E+01 -.798E+00   -.445E+00 -.950E+00 0.823E+00   0.445E+00 0.245E+00 -.623E+00   -.260E-03 -.446E-03 0.387E-03
   0.643E+01 0.208E+01 0.184E+01   -.577E+01 -.190E+01 -.113E+01   -.987E+00 -.162E-01 -.327E+00   0.186E-03 0.138E-03 0.106E-03
   0.264E+01 0.127E+01 -.528E+01   -.185E+01 -.121E+01 0.471E+01   -.141E+00 -.628E+00 0.879E+00   0.398E-03 0.326E-03 -.381E-03
   0.332E+00 -.714E+01 0.384E+00   -.567E+00 0.701E+01 0.486E+00   0.914E+00 0.459E+00 0.761E+00   0.728E-03 -.122E-03 0.129E-03
   0.366E+00 0.406E+01 -.574E+01   -.544E+00 -.363E+01 0.582E+01   0.243E+00 -.137E+01 0.704E+00   0.684E-04 -.488E-03 0.531E-03
   0.177E+01 -.296E+01 0.170E+01   -.174E+01 0.282E+01 -.158E+01   -.232E-01 0.295E+00 -.134E+01   0.357E-03 -.977E-04 -.403E-03
   -.877E+00 -.843E+01 -.164E+01   0.930E-02 0.774E+01 0.700E+00   0.817E+00 0.177E-01 -.664E+00   0.464E-03 -.312E-03 -.457E-03
   0.339E+01 -.432E+01 0.310E+01   -.272E+01 0.460E+01 -.269E+01   -.527E+00 0.108E+00 -.338E+00   0.987E-03 -.760E-03 0.963E-04
   0.613E+00 -.258E+01 0.497E+00   -.417E+00 0.200E+01 0.503E+00   0.829E+00 -.455E+00 -.419E+00   0.287E-03 -.698E-03 0.290E-03
   -.965E+00 -.112E+01 -.669E+01   0.530E+00 0.114E+01 0.641E+01   0.335E+00 0.514E+00 0.960E+00   0.553E-03 -.119E-03 -.111E-03
   -.175E+01 0.299E+01 0.755E+01   0.260E+01 -.294E+01 -.726E+01   0.534E+00 -.821E+00 -.100E+01   0.124E-02 -.675E-03 -.321E-03
   0.350E+01 0.264E+01 0.357E-01   -.242E+01 -.273E+01 0.498E+00   0.270E+00 -.475E+00 -.454E+00   0.157E-03 -.222E-03 0.397E-03
   0.320E+00 0.776E+01 -.726E+01   -.518E+00 -.722E+01 0.624E+01   -.217E+00 0.670E-02 0.118E+00   0.499E-03 -.120E-03 0.266E-04
   0.454E+00 -.194E+00 0.616E+01   0.271E+00 -.441E+00 -.548E+01   0.164E+00 0.382E+00 -.110E+01   0.917E-03 0.404E-04 -.319E-03
   -.199E+01 -.464E+01 0.448E+00   0.150E+01 0.398E+01 -.581E+00   0.466E-01 0.973E+00 -.414E+00   -.118E-05 -.111E-03 0.865E-04
   -.486E+01 -.134E+01 -.369E+01   0.496E+01 0.101E+01 0.419E+01   0.226E+00 0.581E+00 0.480E-01   0.562E-03 -.355E-03 0.683E-03
   -.397E+01 -.877E-01 0.163E+00   0.385E+01 -.503E+00 -.837E+00   0.357E+00 0.188E+00 -.343E+00   -.143E-02 0.321E-04 -.101E-02
   -.558E+00 0.586E+01 0.349E+01   0.868E+00 -.602E+01 -.319E+01   0.264E+00 -.795E+00 -.337E+00   -.239E-03 0.314E-03 0.992E-04
   -.242E+01 0.822E+01 0.199E+00   0.230E+01 -.789E+01 0.307E+00   0.461E+00 -.328E+00 -.271E+00   0.334E-03 -.567E-03 0.413E-03
   -.429E+01 0.431E+01 -.413E+01   0.455E+01 -.543E+01 0.344E+01   -.141E+00 0.354E+00 0.546E+00   -.192E-02 0.995E-05 -.654E-03
   -.992E+00 -.663E-01 0.274E+01   0.175E+01 -.239E+00 -.304E+01   0.845E+00 0.665E+00 -.287E+00   -.395E-03 0.450E-03 0.251E-03
   -.277E+01 0.367E+00 -.968E+00   0.220E+01 -.187E+00 0.107E+01   0.968E+00 -.249E+00 -.431E+00   -.201E-03 0.370E-04 -.336E-03
   -.116E+02 0.945E+01 0.972E+00   0.104E+02 -.881E+01 -.138E+01   0.268E+01 -.931E+00 -.588E+00   -.128E-02 0.115E-02 -.391E-04
   0.654E+01 0.885E+00 0.838E+00   -.647E+01 -.567E+00 -.240E+00   -.122E+01 -.244E+00 -.582E-01   -.641E-03 0.544E-03 0.618E-03
   -.208E+00 -.685E+01 -.297E+01   -.599E+00 0.607E+01 0.211E+01   0.728E+00 0.623E+00 0.183E+00   -.633E-04 -.847E-04 -.243E-03
   0.313E+00 0.637E+00 -.362E+01   -.471E+00 0.881E-01 0.242E+01   0.653E+00 -.147E+01 0.582E+00   -.480E-03 0.127E-02 -.377E-03
   -.333E+01 0.320E+01 0.171E+01   0.259E+01 -.235E+01 -.114E+01   0.901E-01 -.134E+01 -.315E+00   -.460E-03 0.252E-03 0.509E-03
   0.902E+00 -.168E+01 -.453E+01   -.385E+00 0.194E+01 0.464E+01   0.266E-01 -.426E+00 -.166E+00   0.549E-03 0.231E-03 0.273E-03
   0.465E-02 -.750E+01 0.173E+01   -.379E+00 0.810E+01 -.211E+01   -.424E+00 0.151E+00 -.954E+00   -.699E-03 0.644E-03 -.489E-03
   -.208E+01 -.585E+00 0.459E+01   0.252E+01 0.892E+00 -.543E+01   -.338E+00 -.218E+00 -.171E+01   -.121E-03 -.300E-03 -.873E-04
   -.386E+01 -.635E+01 -.491E+00   0.379E+01 0.609E+01 0.277E+00   -.226E+00 -.142E-01 -.588E+00   -.433E-03 0.494E-03 0.851E-04
   0.763E+00 -.506E+01 -.925E+01   -.187E+00 0.584E+01 0.811E+01   -.158E+01 -.673E+00 0.151E+01   -.150E-02 -.509E-04 -.102E-02
   0.333E+01 0.885E+00 0.563E+01   -.356E+01 -.609E+00 -.462E+01   -.773E+00 -.521E+00 -.104E+01   -.216E-03 -.417E-03 0.711E-03
   -.138E+01 -.207E+01 -.344E+01   0.109E+01 0.825E+00 0.658E+01   -.754E+00 0.638E+00 -.165E+01   -.741E-05 -.231E-03 -.100E-02
   -.878E+01 -.386E+00 0.343E+00   0.990E+01 -.685E+00 -.134E+01   0.438E-01 0.266E+00 0.768E+00   -.349E-02 0.347E-03 -.122E-02
   -.570E+00 0.596E+00 0.833E+00   -.208E+00 -.513E+00 -.185E+01   0.323E-01 0.999E+00 0.833E-01   -.639E-03 0.122E-03 0.133E-02
   0.171E+01 0.310E+01 -.116E+02   -.141E+01 -.374E+01 0.984E+01   -.514E+00 0.981E+00 0.167E+01   -.137E-03 -.694E-03 -.318E-03
   0.702E+01 0.156E+02 0.162E+02   -.939E+01 -.166E+02 -.132E+02   0.140E+01 -.113E+01 -.258E+01   0.184E-03 0.109E-02 0.474E-03
   0.241E+01 0.365E+00 0.545E+01   -.320E+01 -.608E+00 -.458E+01   -.339E+00 0.948E+00 -.472E+00   -.526E-03 0.458E-03 0.152E-02
   0.507E+01 0.741E+01 0.116E+01   -.468E+01 -.658E+01 -.120E+00   -.664E+00 -.776E+00 -.599E-01   0.251E-03 0.251E-03 -.442E-03
   0.136E+01 -.913E+01 0.130E+01   -.139E+01 0.106E+02 -.176E+01   -.456E+00 -.565E+00 -.563E+00   0.110E-03 0.779E-03 -.470E-03
   -.642E+01 -.209E+00 0.312E+01   0.634E+01 0.230E+00 -.306E+01   0.812E+00 -.516E+00 -.658E+00   -.865E-04 0.532E-03 0.977E-03
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 -----------------------------------------------------------------------------------------------
   -.843E+01 0.150E+02 -.214E+02   0.460E-12 0.275E-12 -.106E-12   0.844E+01 -.150E+02 0.214E+02   0.391E-02 -.916E-03 -.514E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.46226      0.92484      5.08095         1.601565     -1.193011      1.253693
      1.63447      0.86406     10.41752        -0.356984      0.069440      0.402628
      1.63921      0.87722     15.65237         0.184318      0.235176      0.734357
      3.25693      3.73681      5.33271        -0.445725     -0.020594     -1.092862
      3.15915      3.52995     10.43705        -0.722569      1.118543      0.548312
      3.23862      3.58200      0.04319        -0.524085      1.255932      0.074092
      4.69002      6.47996      5.27968         0.504520     -0.148802     -0.396468
      4.74947      6.42469     10.50909        -0.501766     -0.088022      0.602487
      4.88216      6.49984     15.71819        -0.479653      0.069058      0.620837
      6.37417      9.14625      5.07913         0.964297      1.368355      1.741829
      6.43978      9.08354     10.45484        -0.737274      2.334823      0.868547
      6.30639      9.27343      0.03203         0.709594     -0.313051     -0.306276
      8.16166     11.92833      5.20629        -0.586463      0.309443      0.497850
      7.98617     12.02262     10.52565        -0.243965     -0.657037      0.066553
      8.01264     12.05591     15.67970        -0.291728      0.344293      0.684457
      3.29304     -1.89323      5.18364         0.468113      0.200079     -0.237543
      3.26348     -1.88227     10.51687        -0.257270      0.070471     -0.224248
      3.17256     -1.95954     15.66950         0.315903     -0.647759      0.603990
      4.63300      0.87128      4.89625        -0.448480     -1.950001      0.377840
      4.85681      0.79925     10.47260         0.000037      0.306338      0.838418
      4.87951      0.89823     15.73273        -0.282001     -0.490213      0.164786
      6.50254      3.88508      5.17285        -0.047996      1.045920     -1.898431
      6.14032      3.58289     10.77980         1.148475      0.160848     -1.479789
      6.36493      3.73992     15.68426         0.554386      0.200239     -1.209915
      8.14516      6.55898      5.24937        -0.813405     -0.635293     -0.714567
      7.98113      6.41538     10.41077        -0.166399     -0.566323     -0.096073
      7.97943      6.50311      0.03302        -0.021490      0.456876     -0.287221
      9.77494      9.17110      5.33401        -0.661613      1.048658     -1.359771
      9.56396      9.18306     10.48502         0.411555      1.425457      0.251370
      9.65255      9.33606      0.06292         0.649272     -0.708097     -0.813957
      4.98889     -4.57338      5.08669         0.434893      0.777162      0.672582
      4.77642     -4.67239     10.38001         1.061789      0.191489      0.344188
      4.90472     -4.77920      0.02057        -0.591395      0.752537      0.558549
      6.28226      1.74865      6.75959        -0.741990     -0.554342      0.006097
      6.42336     -1.88618     10.38011         0.241452     -0.868234     -0.325351
      6.39398     -1.96131      0.10744         0.211406      0.064477     -0.882111
      8.27446      1.19678      4.89581         0.030288     -0.523493      0.397840
      8.04312      0.80289     10.70529        -0.474569     -1.077173     -0.679685
      8.02600      0.97435     15.72999         1.244311     -0.078444      1.194558
      9.72018      3.89423      5.30803         0.212365     -0.255490     -1.418890
      9.68806      3.63267     10.49479        -0.820856      0.085434     -0.271049
      9.62307      3.66293      0.04691         0.509052      0.574457     -1.442117
     11.39692      6.60817      5.13424        -0.695278     -0.762814      0.824578
     11.22013      6.47675     10.49247         0.063753     -0.185980     -0.476025
     11.16065      6.53958     15.67850         0.816521     -0.469687      0.698683
      6.39245     -7.41305      5.42389         1.751303     -1.237480     -0.892184
      6.46169     -7.33080     10.39553        -0.545519     -0.978345     -0.176790
      6.47022     -7.45431     15.55988        -0.933706      0.194334      1.359899
      8.06803     -4.57165      5.25186        -0.714481     -0.550989     -0.334768
      8.13160     -4.66129     10.43521        -1.157823     -0.232200     -0.042751
      8.10766     -4.70385     15.64477        -0.563218      0.088544      1.258023
      9.59631     -1.73150      5.04717         1.103628     -1.280198      0.665003
      9.52071     -1.90089     10.48491         0.243546      0.528494     -0.310831
      9.56723     -1.80112      0.05613        -0.096717     -0.075098     -0.849447
     11.40386      0.93328      5.22319        -0.589059     -0.217913     -1.092854
     11.28894      0.81171     10.46017        -0.512914      1.180123      0.406822
     11.34781      0.91530     15.72613        -0.510781      0.805656     -0.737049
     12.92212      3.72489      5.08761         0.147306     -0.041165      1.528553
     12.87792      3.78903     10.62605         0.190209     -0.214102     -1.849594
     12.95447      3.65720     15.66779        -1.064283      0.593260      0.402974
      8.01658    -10.33582      5.27055         0.065954      1.025851     -0.598343
      8.02322    -10.22713     10.44071        -0.330039      0.166929      0.381878
      8.05973    -10.19712     15.72280         0.642618     -0.568822      0.308060
      9.55195     -7.43882      5.03856         0.679303      0.332890      1.630841
      9.67426     -7.47536     10.55009         0.064843     -0.941628      0.779914
      9.70992     -7.49449      0.12653         0.011813      0.158043     -1.213104
     11.24103     -4.58574      5.39723        -0.050562     -0.669449     -1.600310
     11.23441     -4.70371     10.38356         0.151530      0.385076      0.074747
     11.16591     -4.52996     15.63699         1.025900     -1.033018      0.582207
     12.96498     -1.94284      5.23330        -0.099710      0.538419      0.686387
     12.70958     -1.89400     10.50567         1.386565     -0.773367     -0.717770
     12.72317     -1.83625     15.60455         1.353870     -0.558681      0.080064
     14.57363      0.75104      5.41106        -0.415227      0.543232     -0.902147
     14.41332      0.92337     10.51723         0.889224     -0.252749     -0.414656
     14.57552      0.88964     15.70173        -0.445462      0.308934     -0.547461
      1.65372     -1.02656      2.53317         0.331306      0.256160      0.555172
      1.57245     -0.98544      7.89987         0.239232     -0.402999     -1.017520
      1.57070     -0.93375     13.07489         0.574101     -0.959848     -0.039581
      3.16888      1.88109      2.56345         0.337552      0.005609      0.235694
      3.16477      1.86318      7.78779         0.115773     -0.764818     -0.145166
      3.15210      1.81832     13.11967         1.600646      0.360072     -0.581563
      4.80088      4.73190      2.59464         0.390725     -0.068298     -0.324460
      4.71865      4.64944      7.96815         1.407268     -0.286560     -1.000888
      4.75272      4.62149     13.12224        -1.154585      0.074545      0.539995
      6.41820      7.43269      2.71587        -0.078626     -0.152176     -0.672921
      6.33142      7.42430      7.86727         0.494197     -0.744090     -0.617986
      6.45057      7.39830     13.03434        -0.649759     -0.483782      0.254485
      8.05533     10.18790      2.61461         0.543498     -0.158333     -0.055825
      8.06789     10.08895      7.92228        -0.799722      0.756125     -1.342565
      8.01288     10.14466     13.32084         0.100338      0.088490     -2.543513
      3.31814     -3.74507      2.67793        -0.297146     -0.276536     -0.802761
      3.26166     -3.73316      7.84472        -1.004591      0.105968      0.363228
      3.32332     -3.77079     13.05340        -1.003539     -0.246342     -0.036714
      4.92477     -0.92524      2.53537        -1.043900     -0.604698      1.490387
      4.82159     -0.96997      7.70599         1.160589     -0.804261     -0.231720
      4.89750     -1.05672     13.23877        -0.746831      1.082287     -0.927870
      6.44979      1.96920      2.56374        -0.219852      0.338290     -0.094758
      7.64531      2.61410      8.66366        -0.968818     -2.080109      0.488726
      6.48578      1.77261     13.16347        -1.134234      0.704804      0.397549
      8.09374      4.66506      2.44127        -0.274523      0.052008      0.981515
      8.13275      4.77682      7.79239        -0.481226      0.945678     -1.026541
      8.00692      4.66639     13.16018         0.728042     -0.494975     -0.592377
      9.60637      7.47188      2.56363         1.222974     -0.023357      0.257428
      9.69106      7.43200      7.87254        -0.194358     -1.161087     -0.233820
      9.63772      7.43810     13.08788        -0.266442     -0.113423      0.290756
      4.84173     -6.63316      2.69699         0.069228      1.326786     -1.548506
      4.71403     -6.48147      7.78810         0.886332      0.136898      0.571569
      4.82009     -6.57795     12.97346        -0.045567      0.342117      0.863387
      6.48973     -3.72887      2.65407         0.075108     -0.640469      0.397310
      6.37574     -3.67063      7.70580         0.870102      0.608271      0.612572
      6.42240     -3.87006     13.07822         0.768149      1.675857      0.063438
      7.99979     -0.79285      2.71179         0.222242     -0.546377     -1.594051
      8.01151     -0.80630      7.68590        -1.238300     -0.015836      0.465231
      7.85740     -0.94702     13.25527         1.174494     -0.782039     -0.424635
      9.89568      1.98379      2.56893        -1.072716     -0.916893     -0.917694
      9.96242      1.89102      7.81694        -1.427422      0.812976      0.139406
      9.76417      1.80930     13.08419        -0.784989      0.967632      0.678837
     11.37137      4.63960      2.64301        -0.337935      0.514058     -0.901977
     11.32604      4.60157      7.89263         1.796785      1.018737     -0.016449
     11.20974      4.62347     13.16198        -0.084463     -0.307174     -0.048056
      6.42714     -9.24047      2.54528         0.704429     -0.523085      1.061490
      6.34557     -9.47023      7.88503         0.570689      1.124160     -0.353977
      6.41951     -9.25145     13.06225         0.512141     -0.451532     -0.858364
      7.99669     -6.56040      2.67103        -0.296000     -0.041835     -0.817315
      8.12648     -6.59922      7.90659        -1.348206     -0.069848     -1.138320
      8.07387     -6.45582     13.09750         0.617069     -1.834161      0.003776
      9.55326     -3.65675      2.55930         0.740841     -0.557163      0.547087
      9.45384     -3.61876      7.72053         1.491516     -0.287216      0.896572
      9.68688     -3.66789     12.96576        -0.813012     -0.652910      1.060498
     11.38202     -0.96092      2.56814        -0.951339      0.531674      0.419658
     11.10641     -0.92468      7.81360         1.700881     -2.284661      0.169415
     11.08999     -0.97928     13.06522         1.022641      0.347577      0.374115
     13.06406      1.73051      2.66907        -0.641581      1.082551      0.151876
     12.91191      1.70488      7.92175         1.300035      0.994340     -0.324410
     12.95228      1.76179     13.07823        -0.305422      0.401494     -0.303881
      8.05781    -12.08449      2.54850         0.305867     -0.817688      0.210961
      8.11939    -12.12166      7.95485        -0.693447     -0.194109     -0.899605
      8.09131    -12.10307     13.06341        -0.030370      0.442074     -0.575025
      9.63355     -9.42838      2.74310         0.445144      1.156344     -0.768816
      9.58120     -9.33052      7.90288        -0.028453      0.249595     -0.821636
      9.59332     -9.35904     13.18254         0.901699      0.718626     -0.715088
     11.19897     -6.42832      2.60278         0.694618     -0.140856      0.144367
     11.11794     -6.65169      7.91603         1.199630      1.079707     -0.910440
     11.29299     -6.48555     13.24592        -0.893693     -0.497448     -1.117151
     12.83711     -3.69740      2.58006        -0.594242     -0.688387     -0.010507
     12.85642     -3.88497      7.88419        -0.002135      0.818255     -0.538131
     12.85637     -3.73701     12.99197        -0.300367     -0.909559      0.080257
     14.52199     -1.00229      2.57843         0.386996     -0.212414      0.355370
     14.43541     -1.14502      7.99910         0.283557      0.539984     -1.033754
     14.43213     -1.03666     13.09259         0.157775      0.541210     -0.267957
      1.62675      0.87881      1.91039        -0.145610      0.118767     -0.122121
      1.57512      0.88818      7.14284         0.056925     -0.186013      0.271901
      1.66625      0.88008     12.39097        -1.091806      0.066117      0.152078
      3.24325      3.76831      2.00503        -0.538890     -0.885419     -0.560990
      3.18522      3.74938      7.26791         0.078239     -0.692340      0.035083
      3.15101      3.66475     12.39110         0.334863     -0.184187      0.790482
      4.83811      6.58040      1.99405        -0.491459     -0.103684     -0.506348
      4.77569      6.44782      7.23387        -0.459980     -0.004712      0.463488
      4.76225      6.46163     12.47620         0.700800      0.267947     -0.086183
      6.41183      9.28348      1.97880        -0.064234     -0.205995      0.480543
      6.46883      9.17767      7.15758        -0.708556      0.793733     -0.081173
      6.40646      9.22736     12.44416         0.693821      0.440520     -0.120596
      8.06614     12.01807      1.92804         0.004975      0.170609     -0.143639
      8.00629     11.95101      7.23129         0.616162      0.112853      0.161130
      8.02232     11.99596     12.48736        -0.112706     -0.234914      0.471907
      3.28127     -1.95359      1.91486        -0.176030      0.711686     -0.406442
      3.21689     -1.94726      7.16969        -0.990466      0.982440      0.345347
      3.27979     -1.86916     12.50935        -0.756020     -0.262437     -0.349282
      4.85971      1.01066      1.98517        -0.118785     -0.393028     -0.305249
      4.59878      0.82230      6.98377         1.323359      1.198130     -0.383095
      4.82759      0.87861     12.57670         0.427218     -0.243801     -1.131768
      6.40849      3.81249      1.82362         0.295534     -0.032466      2.258077
      6.45941      3.74987      7.09235        -0.249990     -0.303724      1.823262
      6.39139      3.72159     12.64299         0.184653     -0.757467     -0.166212
      8.03191      6.55601      1.98887        -0.636774     -0.214003     -0.400280
      8.02637      6.53849      7.20262         0.068610      0.597388      0.263319
      8.02540      6.41700     12.33152         0.236640      0.562796      0.671325
      9.73340      9.31543      1.96982        -0.682823      0.071811      0.464571
      9.65419      9.20563      7.26156         0.741549      0.864691      0.007181
      9.60951      9.29180     12.44717         0.405985     -0.197798      0.444062
      4.87072     -4.74751      2.03348         0.183815      0.220270     -0.769684
      4.77304     -4.60326      7.10158         0.686454     -1.329093      0.257937
      4.89935     -4.73447     12.35472        -1.233262      0.119152      0.092275
      6.52379     -1.89089      1.98017         0.059431      0.417766      0.380656
      6.49899     -1.80672      7.12101        -0.838707      0.040024      0.885680
      6.42135     -1.88909     12.38034        -0.065162     -0.926943      0.617510
      8.08887      1.09932      2.06720         0.750639     -0.167042     -1.041378
      8.20218      1.28706      7.10882        -1.117059     -1.066148      0.283806
      8.10154      0.87509     12.61838         0.052242      0.269875     -0.307667
      9.74666      3.79560      1.92669        -0.120840     -0.119006      0.460865
      9.74684      3.82572      7.25021        -1.049399     -1.519458     -0.018538
      9.58915      3.70395     12.38932         0.247227     -0.362202      1.219673
     11.23854      6.52615      1.97300         0.165483     -0.560534     -0.209384
     11.22448      6.44366      7.15024         0.080358      0.235498      0.113219
     11.22546      6.45107     12.41854        -0.149621      0.093769      0.667958
      6.38386     -7.45866      1.85415         0.845189      0.145644     -0.156801
      6.30450     -7.54680      7.33400         1.202519      0.511644      0.262800
      6.48050     -7.39316     12.35027        -0.254997     -0.585022      0.806021
      8.06621     -4.77388      1.93823         0.007339      1.279732     -0.855027
      8.00238     -4.76935      7.23601        -0.338754      0.631206     -0.384543
      8.07112     -4.70006     12.43877         0.332205      1.263001     -0.589032
      9.64691     -1.74844      1.95894         0.137756     -0.464610      0.834892
      9.55658     -1.72811      7.04786         0.593865     -1.150665      0.341594
      9.49502     -1.81363     12.45297        -0.134758     -0.233369     -0.235749
     11.42304      0.95220      1.89790        -0.193771     -0.506802      1.100014
     11.33305      0.84262      7.17937         0.611537      0.410435     -0.154431
     11.29644      0.86304     12.42682         0.258737      0.115569     -0.404209
     12.97869      3.63945      1.95104        -0.817025     -0.337919     -0.000814
     12.87139      3.55811      7.15940        -0.829605     -0.044166      0.135784
     12.83526      3.67230     12.49959         0.206022      0.252235      1.046577
      8.03535    -10.24968      1.99620         0.039203      0.299678     -0.843470
      8.02971    -10.27333      7.20219        -0.363612     -0.583127      0.782006
      8.05105    -10.19861     12.38706        -0.833634     -0.832450      0.802328
      9.66080     -7.50404      2.04147        -0.499569     -0.310505      0.806795
      9.65427     -7.53929      7.13037        -1.027170     -0.146915     -0.248046
      9.67854     -7.49558     12.54398         0.089981      0.539809     -0.358786
     11.18986     -4.61359      1.87295         0.343049      0.747803      0.451249
     11.16592     -4.75411      7.30972        -0.114567      0.770232      0.217314
     11.22260     -4.69262     12.35050         0.363567      0.098835      0.779756
     12.92763     -1.89194      1.83201        -0.276030      0.131022      0.420472
     12.83257     -1.98259      7.23336        -0.648615      0.357233      0.192813
     12.74635     -1.89492     12.45580         0.177468      0.598664      0.015916
     14.59437      0.82391      1.92391        -0.301286      0.289104     -0.281948
     14.58154      0.76873      7.37176        -0.779632      0.156951     -0.196123
     14.56207      0.85366     12.45476        -0.525738     -0.049497      0.138244
      1.64491     -0.98265      4.53627        -0.493746      0.073412     -0.064990
      1.54357     -1.01120      9.89389         0.656409      0.030738     -0.402294
      1.59240     -0.97278     15.05792        -0.222031     -0.116902     -0.397509
      3.03056      1.96558      4.53640         0.786739     -0.379125     -0.191394
      3.28802      1.73462      9.76931        -0.597254     -0.073543     -0.157332
      3.28932      1.79977     15.04469        -0.603005     -0.306510      0.641615
      4.80659      4.65106      4.52502         0.207530      0.089957      1.174774
      4.73682      4.55988      9.88390         0.149115      0.046688      0.370293
      4.72998      4.63013     15.09089         0.598916      0.201477     -0.165995
      6.39563      7.28445      4.67099         0.322863      0.084084     -0.499694
      6.33722      7.29570      9.83766         0.718303     -0.745604     -0.529158
      6.43771      7.43786     14.99061        -0.112761     -0.092187      0.660892
      8.09783     10.06777      4.58594        -0.133466     -0.174542      0.077445
      7.94772     10.12675      9.83177         0.722915      0.121360      0.642072
      7.99529     10.18085     15.21751        -0.202765     -0.069221     -0.228128
      3.26912     -3.80752      4.59690        -0.485006      0.367418      0.445262
      3.16553     -3.74944      9.85724        -0.549335     -0.108687     -0.319885
      3.27602     -3.85817     15.00896        -0.346951      0.662380      0.536209
      4.85749     -1.01992      4.48896        -0.452540      1.573353     -0.516698
      4.85336     -0.94775      9.73103        -0.962558     -0.682837      0.251482
      4.80038     -1.02284     15.18404         0.458374      0.673997     -0.274400
      6.36911      1.97331      4.62698         0.739378     -0.100122      0.411050
      6.48948      1.80003      9.99804        -0.414320      0.307296      0.213620
      6.46137      1.86711     15.14184        -0.497849      0.187777     -0.753430
      8.16901      4.71269      4.42618        -0.928747     -0.165381      1.489947
      7.81248      4.28614      9.65393         1.424339      1.610362      1.865250
      8.06780      4.68344     15.07220        -0.646537     -0.690759      0.753915
      9.71390      7.39905      4.52279         0.134128      0.290515      0.546053
      9.57301      7.34623      9.82241         0.229540     -0.414904     -0.024640
      9.51863      7.45508     15.10335         0.981163      0.172482     -0.759755
      4.99564     -6.48013      4.60422        -1.824189      0.006242     -0.022217
      4.75013     -6.53594      9.81884        -0.001656     -0.035346     -0.556342
      4.78170     -6.55012     14.98684         0.387090     -0.694809     -0.356728
      6.57981     -3.67078      4.54994        -0.757788     -0.328606      0.117816
      6.46898     -3.82223      9.80726        -0.448026      0.669794     -0.424034
      6.47212     -3.76820     15.08006        -0.297453     -0.344551     -0.498416
      8.24765     -0.61947      4.50770        -0.454056      0.512090      1.087064
      8.02262     -0.92142      9.76315        -0.048486      0.484465      0.048527
      7.91727     -0.89815     15.19975         0.418865     -0.140156     -0.512371
      9.95274      2.15738      4.45162        -0.440665     -1.299228      2.063857
      9.47135      1.76981      9.79663         1.804763      0.947324     -0.506445
      9.70839      1.86453     15.05257        -0.248606     -0.553982      0.386517
     11.30979      4.72546      4.60679         0.872357      0.109014     -0.413770
     11.22977      4.59817      9.87758         0.202716      0.255429     -0.516508
     11.21232      4.62258     15.13332         0.879614      0.046077     -0.548525
      6.49226     -9.27934      4.58042        -0.117849      0.411317     -0.171008
      6.42340     -9.24747      9.81925        -0.395765     -0.582685      0.723290
      6.49303     -9.32805     14.98970        -0.479167      0.144347      0.502973
      7.94003     -6.47419      4.60177         0.605701     -0.554011      0.447690
      8.12860     -6.56278      9.83100         0.019168      0.639523      0.285688
      8.10847     -6.56431     15.06402         0.240625      0.020619     -0.153095
      9.68034     -3.74019      4.58382         0.267071      1.453186     -0.246762
      9.66848     -3.68770      9.76835        -0.105041     -0.191923     -0.322632
      9.59176     -3.63173     14.99776         0.332491      0.185167     -0.447852
     11.41527     -0.93985      4.56452        -0.482730      0.287820     -0.249884
     11.15258     -0.96577      9.80603         0.012836     -0.277326     -0.309150
     11.14615     -0.86777     15.02201         0.053169     -0.754613      0.113074
     13.01447      1.83403      4.70019         0.339312     -0.706217     -1.175538
     12.82274      1.91533      9.90958        -0.144755     -0.562324     -0.482413
     12.92604      1.82256     14.99507         0.475192     -0.154467      0.902056
      7.95027    -12.12780      4.50737        -0.371883      0.098571      0.446875
      8.02873    -12.09834      9.88695         0.110798     -0.361740      0.171565
      8.12695    -12.06520     15.01307        -0.470290     -0.174303      0.541707
      9.67001     -9.33714      4.68163        -0.510403     -0.326840     -0.288912
      9.63535     -9.37259      9.83000         0.510819      0.554240      0.208340
      9.71364     -9.33998     15.12727        -0.253827     -0.064710      0.198609
     11.24348     -6.44766      4.60179        -0.559006     -0.004400     -0.210704
     11.24434     -6.56235      9.83764        -0.141071     -0.404984      0.171295
     11.31561     -6.49107     15.18758        -0.827888      0.389280     -0.294821
     12.86109     -3.74964      4.57194        -0.109093     -0.505463     -0.266334
     12.88096     -3.80436      9.84001         0.126615      0.168296      0.388037
     12.87057     -3.73236     14.94896        -0.841174      0.629327      0.660769
     14.58508     -1.03656      4.57283        -0.240430      0.090720      0.032788
     14.41106     -0.95808      9.93729        -0.410496     -0.406225      0.147361
     14.43555     -0.94527     15.05099        -0.064137     -0.303923     -0.074834
 -----------------------------------------------------------------------------------
    total drift:                                0.015002     -0.000040      0.010452


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.33297852 eV

  energy  without entropy=    -1797.33268080  energy(sigma->0) =    -1797.33282966
 


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


    POTLOK:  cpu time      1.1778: real time      1.1822


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.853309    1.171798
  FORCE total and by dimension   20.296131    2.543513
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6843: real time     10.9778
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135954.09 KBytes
  max/ min on nodes  :       6987.79       4319.69

    ORTHCH:  cpu time      0.7325: real time      0.7370
     LOOP+:  cpu time    126.2900: real time    127.6345


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


    POTLOK:  cpu time      0.1635: real time      0.1647
    SETDIJ:  cpu time      1.0103: real time      1.0130
     EDDAV:  cpu time      6.0649: real time      6.1066
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1398: real time      0.1406
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.3819: real time      7.4282

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.5389818E+01  (-0.1448999E+03)
 number of electron    1200.0000016 magnetization       0.0027883
 augmentation part      -31.7994646 magnetization       0.0005833

  free energy =  -0.180272266750E+04  energy without entropy=  -0.180272266750E+04


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




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


    POTLOK:  cpu time      0.1627: real time      0.1636
    SETDIJ:  cpu time      1.0028: real time      1.0057
    EDDIAG:  cpu time      0.8300: real time      0.8422
  RMM-DIIS:  cpu time      3.4720: real time      3.4955
    ORTHCH:  cpu time      0.1585: real time      0.1594
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1382: real time      0.1389
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7678: real time      5.8090

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2594229E+01  (-0.3447064E+01)
 number of electron    1200.0000016 magnetization       0.0021327
 augmentation part      -31.8359363 magnetization       0.0007021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0637
  1.0637

  free energy =  -0.180531689696E+04  energy without entropy=  -0.180531689696E+04


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




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


    POTLOK:  cpu time      0.1495: real time      0.1504
    SETDIJ:  cpu time      1.0076: real time      1.0104
    EDDIAG:  cpu time      0.7633: real time      0.7685
  RMM-DIIS:  cpu time      3.5920: real time      3.6172
    ORTHCH:  cpu time      0.1579: real time      0.1589
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1397: real time      0.1405
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8137: real time      5.8496

 eigenvalue-minimisations  :  3515
 total energy-change (2. order) :-0.2998772E-01  (-0.4124329E+00)
 number of electron    1200.0000016 magnetization       0.0014628
 augmentation part      -31.8711232 magnetization       0.0004032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3167
  1.3167  1.3167

  free energy =  -0.180534688468E+04  energy without entropy=  -0.180534688468E+04


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




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


    POTLOK:  cpu time      0.1488: real time      0.1498
    SETDIJ:  cpu time      1.0057: real time      1.0085
    EDDIAG:  cpu time      0.7363: real time      0.7411
  RMM-DIIS:  cpu time      3.4712: real time      3.4958
    ORTHCH:  cpu time      0.1576: real time      0.1585
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1365: real time      0.1372
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6601: real time      5.6948

 eigenvalue-minimisations  :  3385
 total energy-change (2. order) : 0.1178332E+00  (-0.7035535E-01)
 number of electron    1200.0000016 magnetization       0.0008012
 augmentation part      -31.9833004 magnetization       0.0002633

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5246
  2.1900  0.9726  1.4113

  free energy =  -0.180522905146E+04  energy without entropy=  -0.180522905146E+04


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




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


    POTLOK:  cpu time      0.1482: real time      0.1492
    SETDIJ:  cpu time      1.0124: real time      1.0153
    EDDIAG:  cpu time      0.7526: real time      0.7577
  RMM-DIIS:  cpu time      3.5603: real time      3.5891
    ORTHCH:  cpu time      0.1721: real time      0.1730
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1393: real time      0.1400
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7886: real time      5.8281

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.5543212E-02  (-0.2689730E-01)
 number of electron    1200.0000016 magnetization       0.0005574
 augmentation part      -32.0327987 magnetization       0.0003050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4780
  2.2291  0.8967  1.3930  1.3930

  free energy =  -0.180522350825E+04  energy without entropy=  -0.180522350825E+04


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




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


    POTLOK:  cpu time      0.1691: real time      0.1739
    SETDIJ:  cpu time      1.0090: real time      1.0121
    EDDIAG:  cpu time      0.7384: real time      0.7438
  RMM-DIIS:  cpu time      3.7900: real time      3.8170
    ORTHCH:  cpu time      0.1575: real time      0.1583
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1366: real time      0.1373
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.0047: real time      6.0464

 eigenvalue-minimisations  :  3684
 total energy-change (2. order) :-0.3466817E-02  (-0.6166226E-02)
 number of electron    1200.0000016 magnetization       0.0003698
 augmentation part      -32.0010324 magnetization       0.0001338

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4287
  2.5253  1.4711  1.4711  0.9232  0.7528

  free energy =  -0.180522697507E+04  energy without entropy=  -0.180522697507E+04


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




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


    POTLOK:  cpu time      0.1494: real time      0.1504
    SETDIJ:  cpu time      1.0044: real time      1.0074
    EDDIAG:  cpu time      0.7486: real time      0.7536
  RMM-DIIS:  cpu time      3.7233: real time      3.7537
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1398: real time      0.1405
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.9270: real time      5.9679

 eigenvalue-minimisations  :  3615
 total energy-change (2. order) :-0.7213883E-03  (-0.8550532E-03)
 number of electron    1200.0000016 magnetization       0.0002338
 augmentation part      -31.9951767 magnetization       0.0001501

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4540
  2.8914  1.7475  1.2062  1.2062  0.9798  0.6927

  free energy =  -0.180522769645E+04  energy without entropy=  -0.180522769645E+04


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




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


    POTLOK:  cpu time      0.1692: real time      0.1702
    SETDIJ:  cpu time      1.0061: real time      1.0089
    EDDIAG:  cpu time      0.7409: real time      0.7458
  RMM-DIIS:  cpu time      3.4133: real time      3.4418
    ORTHCH:  cpu time      0.1569: real time      0.1578
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.4870: real time      5.5251

 eigenvalue-minimisations  :  3281
 total energy-change (2. order) :-0.5649051E-04  (-0.1488245E-03)
 number of electron    1200.0000016 magnetization       0.0002338
 augmentation part      -31.9951767 magnetization       0.0001501

  free energy =  -0.180522775294E+04  energy without entropy=  -0.180522775294E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.354   0.359   2.715
    2        1.008   1.400   0.382   2.790
    3        1.009   1.408   0.385   2.802
    4        1.007   1.403   0.383   2.793
    5        1.012   1.413   0.386   2.810
    6        1.013   1.426   0.392   2.831
    7        1.006   1.384   0.373   2.763
    8        1.014   1.433   0.396   2.843
    9        1.006   1.386   0.373   2.766
   10        1.003   1.367   0.367   2.737
   11        1.009   1.399   0.380   2.788
   12        1.001   1.359   0.363   2.722
   13        1.000   1.337   0.351   2.689
   14        0.998   1.338   0.353   2.689
   15        1.008   1.403   0.383   2.794
   16        1.002   1.343   0.360   2.704
   17        1.002   1.358   0.361   2.721
   18        1.008   1.387   0.375   2.769
   19        1.049   1.390   0.397   2.836
   20        0.997   1.345   0.362   2.704
   21        1.007   1.401   0.384   2.791
   22        1.024   1.400   0.388   2.812
   23        1.027   1.413   0.391   2.831
   24        1.009   1.396   0.383   2.789
   25        1.010   1.403   0.383   2.796
   26        1.005   1.332   0.361   2.698
   27        1.012   1.419   0.388   2.819
   28        1.010   1.417   0.389   2.816
   29        1.001   1.358   0.364   2.723
   30        1.006   1.389   0.375   2.770
   31        1.024   1.416   0.399   2.839
   32        1.007   1.396   0.380   2.783
   33        1.002   1.346   0.353   2.702
   34        1.043   1.391   0.411   2.845
   35        0.998   1.334   0.354   2.687
   36        1.014   1.425   0.391   2.830
   37        1.045   1.383   0.394   2.822
   38        1.028   1.413   0.389   2.830
   39        1.003   1.363   0.365   2.730
   40        1.012   1.417   0.389   2.818
   41        1.005   1.355   0.360   2.720
   42        1.010   1.407   0.383   2.800
   43        1.022   1.459   0.409   2.890
   44        1.008   1.406   0.383   2.797
   45        0.998   1.332   0.349   2.678
   46        1.009   1.394   0.375   2.779
   47        1.001   1.356   0.364   2.720
   48        1.006   1.389   0.377   2.772
   49        1.014   1.399   0.386   2.799
   50        1.006   1.390   0.377   2.772
   51        1.008   1.393   0.377   2.778
   52        1.001   1.365   0.376   2.742
   53        1.012   1.419   0.389   2.820
   54        1.009   1.397   0.379   2.785
   55        1.007   1.393   0.380   2.780
   56        1.006   1.350   0.365   2.720
   57        1.006   1.387   0.375   2.768
   58        1.000   1.350   0.361   2.711
   59        1.007   1.378   0.369   2.754
   60        0.995   1.332   0.352   2.679
   61        1.003   1.373   0.369   2.744
   62        1.008   1.398   0.379   2.786
   63        1.008   1.404   0.382   2.794
   64        1.010   1.386   0.377   2.772
   65        1.008   1.402   0.380   2.790
   66        0.999   1.345   0.355   2.700
   67        1.004   1.367   0.365   2.735
   68        1.003   1.378   0.374   2.755
   69        1.007   1.393   0.378   2.778
   70        1.003   1.360   0.360   2.723
   71        1.004   1.375   0.369   2.748
   72        1.004   1.385   0.377   2.766
   73        1.004   1.371   0.367   2.743
   74        1.003   1.371   0.369   2.743
   75        1.005   1.390   0.377   2.772
   76        1.000   1.352   0.360   2.712
   77        0.999   1.345   0.356   2.701
   78        1.001   1.369   0.369   2.739
   79        1.011   1.414   0.388   2.813
   80        1.004   1.396   0.383   2.783
   81        1.005   1.381   0.372   2.757
   82        1.005   1.380   0.372   2.758
   83        1.003   1.369   0.367   2.739
   84        1.010   1.402   0.382   2.794
   85        1.013   1.424   0.390   2.827
   86        1.008   1.405   0.385   2.798
   87        1.005   1.386   0.375   2.767
   88        1.004   1.378   0.372   2.754
   89        1.006   1.391   0.376   2.774
   90        1.003   1.368   0.365   2.736
   91        1.005   1.378   0.369   2.753
   92        1.008   1.399   0.380   2.788
   93        1.001   1.358   0.363   2.722
   94        1.014   1.396   0.388   2.798
   95        1.012   1.361   0.374   2.746
   96        1.006   1.373   0.366   2.745
   97        1.001   1.329   0.359   2.688
   98        1.005   1.282   0.391   2.679
   99        1.014   1.428   0.394   2.836
  100        1.007   1.392   0.381   2.780
  101        1.031   1.426   0.398   2.855
  102        1.007   1.401   0.383   2.791
  103        1.007   1.395   0.379   2.781
  104        1.015   1.438   0.398   2.851
  105        1.003   1.365   0.365   2.732
  106        1.009   1.403   0.380   2.793
  107        1.008   1.390   0.378   2.775
  108        1.009   1.412   0.388   2.809
  109        1.012   1.387   0.381   2.779
  110        0.998   1.326   0.354   2.678
  111        1.001   1.364   0.364   2.729
  112        1.003   1.365   0.375   2.744
  113        0.994   1.259   0.330   2.582
  114        1.015   1.422   0.390   2.826
  115        1.005   1.372   0.370   2.748
  116        1.021   1.431   0.407   2.859
  117        1.007   1.398   0.381   2.785
  118        1.006   1.384   0.374   2.763
  119        1.010   1.381   0.371   2.762
  120        1.006   1.384   0.373   2.763
  121        1.005   1.379   0.371   2.755
  122        1.008   1.381   0.369   2.758
  123        1.009   1.403   0.383   2.794
  124        1.000   1.351   0.358   2.709
  125        1.001   1.363   0.365   2.729
  126        1.006   1.386   0.375   2.767
  127        1.001   1.355   0.361   2.717
  128        0.999   1.331   0.352   2.682
  129        1.013   1.427   0.394   2.833
  130        1.005   1.381   0.372   2.757
  131        1.008   1.398   0.381   2.787
  132        1.011   1.419   0.390   2.820
  133        1.005   1.380   0.371   2.757
  134        1.010   1.408   0.384   2.802
  135        1.006   1.388   0.377   2.770
  136        1.008   1.403   0.383   2.794
  137        1.011   1.409   0.383   2.804
  138        1.004   1.382   0.374   2.760
  139        1.011   1.408   0.382   2.801
  140        1.010   1.416   0.389   2.816
  141        1.002   1.358   0.360   2.720
  142        0.998   1.334   0.351   2.682
  143        1.005   1.387   0.376   2.767
  144        1.003   1.362   0.362   2.727
  145        1.006   1.384   0.373   2.763
  146        1.003   1.356   0.359   2.718
  147        1.008   1.392   0.378   2.777
  148        1.003   1.380   0.373   2.756
  149        1.000   1.342   0.353   2.695
  150        1.003   1.378   0.372   2.753
  151        1.240   2.447   0.000   3.687
  152        1.241   2.437   0.000   3.678
  153        1.240   2.446   0.000   3.686
  154        1.239   2.468   0.000   3.707
  155        1.240   2.451   0.000   3.690
  156        1.240   2.460   0.000   3.700
  157        1.240   2.461   0.000   3.701
  158        1.240   2.463   0.000   3.703
  159        1.240   2.460   0.000   3.699
  160        1.241   2.436   0.000   3.677
  161        1.241   2.446   0.000   3.687
  162        1.240   2.459   0.000   3.698
  163        1.240   2.461   0.000   3.701
  164        1.240   2.445   0.000   3.685
  165        1.240   2.448   0.000   3.688
  166        1.242   2.449   0.000   3.691
  167        1.239   2.446   0.000   3.685
  168        1.240   2.444   0.000   3.684
  169        1.242   2.432   0.000   3.674
  170        1.248   2.459   0.000   3.707
  171        1.241   2.438   0.000   3.679
  172        1.241   2.453   0.000   3.694
  173        1.255   2.386   0.000   3.641
  174        1.243   2.452   0.000   3.695
  175        1.239   2.459   0.000   3.699
  176        1.244   2.484   0.000   3.729
  177        1.241   2.439   0.000   3.680
  178        1.240   2.466   0.000   3.706
  179        1.240   2.454   0.000   3.694
  180        1.240   2.446   0.000   3.686
  181        1.242   2.455   0.000   3.697
  182        1.242   2.431   0.000   3.672
  183        1.240   2.452   0.000   3.692
  184        1.241   2.450   0.000   3.692
  185        1.257   2.409   0.000   3.667
  186        1.243   2.431   0.000   3.673
  187        1.245   2.432   0.000   3.676
  188        1.266   2.380   0.000   3.646
  189        1.243   2.449   0.000   3.692
  190        1.240   2.466   0.000   3.706
  191        1.246   2.436   0.000   3.682
  192        1.240   2.454   0.000   3.694
  193        1.240   2.454   0.000   3.694
  194        1.241   2.453   0.000   3.694
  195        1.240   2.443   0.000   3.683
  196        1.241   2.456   0.000   3.696
  197        1.242   2.443   0.000   3.685
  198        1.240   2.443   0.000   3.684
  199        1.241   2.449   0.000   3.690
  200        1.241   2.439   0.000   3.680
  201        1.240   2.453   0.000   3.693
  202        1.243   2.429   0.000   3.671
  203        1.244   2.438   0.000   3.681
  204        1.242   2.453   0.000   3.695
  205        1.241   2.446   0.000   3.687
  206        1.242   2.435   0.000   3.677
  207        1.241   2.453   0.000   3.694
  208        1.242   2.424   0.000   3.666
  209        1.244   2.442   0.000   3.686
  210        1.241   2.435   0.000   3.676
  211        1.240   2.451   0.000   3.691
  212        1.240   2.453   0.000   3.693
  213        1.240   2.460   0.000   3.700
  214        1.242   2.431   0.000   3.673
  215        1.242   2.453   0.000   3.695
  216        1.240   2.477   0.000   3.717
  217        1.241   2.452   0.000   3.692
  218        1.243   2.428   0.000   3.671
  219        1.241   2.443   0.000   3.684
  220        1.240   2.434   0.000   3.674
  221        1.241   2.444   0.000   3.685
  222        1.241   2.441   0.000   3.682
  223        1.239   2.458   0.000   3.697
  224        1.241   2.448   0.000   3.689
  225        1.240   2.457   0.000   3.697
  226        1.243   2.438   0.000   3.681
  227        1.241   2.425   0.000   3.666
  228        1.240   2.439   0.000   3.678
  229        1.244   2.454   0.000   3.698
  230        1.241   2.433   0.000   3.674
  231        1.240   2.451   0.000   3.691
  232        1.241   2.469   0.000   3.709
  233        1.240   2.458   0.000   3.699
  234        1.240   2.466   0.000   3.706
  235        1.241   2.451   0.000   3.692
  236        1.241   2.439   0.000   3.680
  237        1.240   2.457   0.000   3.697
  238        1.241   2.443   0.000   3.684
  239        1.240   2.456   0.000   3.696
  240        1.241   2.440   0.000   3.681
  241        1.240   2.453   0.000   3.693
  242        1.240   2.435   0.000   3.676
  243        1.241   2.444   0.000   3.685
  244        1.265   2.428   0.000   3.692
  245        1.246   2.428   0.000   3.674
  246        1.241   2.451   0.000   3.692
  247        1.251   2.396   0.000   3.647
  248        1.246   2.477   0.000   3.723
  249        1.240   2.464   0.000   3.704
  250        1.243   2.466   0.000   3.709
  251        1.255   2.388   0.000   3.643
  252        1.240   2.452   0.000   3.693
  253        1.240   2.464   0.000   3.704
  254        1.241   2.441   0.000   3.682
  255        1.241   2.444   0.000   3.685
  256        1.244   2.439   0.000   3.683
  257        1.240   2.451   0.000   3.691
  258        1.241   2.441   0.000   3.681
  259        1.258   2.428   0.000   3.686
  260        1.243   2.443   0.000   3.686
  261        1.240   2.441   0.000   3.682
  262        1.247   2.424   0.000   3.671
  263        1.247   2.451   0.000   3.697
  264        1.241   2.462   0.000   3.704
  265        1.247   2.453   0.000   3.699
  266        1.251   2.420   0.000   3.672
  267        1.241   2.461   0.000   3.701
  268        1.241   2.464   0.000   3.706
  269        1.241   2.452   0.000   3.693
  270        1.240   2.451   0.000   3.692
  271        1.241   2.452   0.000   3.693
  272        1.241   2.459   0.000   3.700
  273        1.240   2.436   0.000   3.676
  274        1.245   2.451   0.000   3.696
  275        1.241   2.445   0.000   3.685
  276        1.240   2.442   0.000   3.682
  277        1.240   2.441   0.000   3.681
  278        1.241   2.442   0.000   3.683
  279        1.241   2.436   0.000   3.677
  280        1.242   2.439   0.000   3.682
  281        1.241   2.439   0.000   3.680
  282        1.240   2.452   0.000   3.692
  283        1.242   2.449   0.000   3.690
  284        1.242   2.433   0.000   3.675
  285        1.240   2.455   0.000   3.694
  286        1.242   2.441   0.000   3.683
  287        1.240   2.448   0.000   3.688
  288        1.240   2.439   0.000   3.679
  289        1.241   2.458   0.000   3.698
  290        1.240   2.459   0.000   3.699
  291        1.240   2.462   0.000   3.701
  292        1.241   2.444   0.000   3.685
  293        1.239   2.461   0.000   3.700
  294        1.241   2.447   0.000   3.688
  295        1.241   2.438   0.000   3.679
  296        1.240   2.459   0.000   3.699
  297        1.240   2.448   0.000   3.688
  298        1.242   2.439   0.000   3.681
  299        1.241   2.443   0.000   3.684
  300        1.239   2.455   0.000   3.694
--------------------------------------------------
tot        337.429 574.293  56.261 967.983



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000  -0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000  -0.000
   89        0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000  -0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000  -0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -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      0.1357
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8698: real time      1.8807
    FORCOR:  cpu time      1.2108: real time      1.2145
    FORHAR:  cpu time      0.0711: real time      0.0713
    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  =     -1805.22775294 eV

  energy  without entropy=    -1805.22775294  energy(sigma->0) =    -1805.22775294
 
 d Force = 0.8044472E+01[-0.378E+01, 0.199E+02]  d Energy = 0.7894774E+01 0.150E+00
 d Force = 0.1634675E+02[-0.298E+02, 0.625E+02]  d Ewald  = 0.1599708E+02 0.350E+00


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


    POTLOK:  cpu time      1.1554: real time      1.1597


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.068393    0.722126
  FORCE total and by dimension   12.507597    1.879447
  Stress total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -7.894774  1 .order   -8.044472  -19.872738    3.783795
  (g-gl).g = 0.199E+02      g.g   = 0.199E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.199E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.83482  (harmonic =   0.84005) maximal distance =0.09403218
 next E    = -1805.540937   (d E  =  -8.20796)


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


    WAVPRE:  cpu time      0.0626: real time      0.1096
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135950.48 KBytes
  max/ min on nodes  :       6984.64       4323.20

    ORTHCH:  cpu time      0.7134: real time      0.7195
     LOOP+:  cpu time     53.1496: real time     53.5521


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


    POTLOK:  cpu time      0.1485: real time      0.1496
    SETDIJ:  cpu time      1.0027: real time      1.0055
     EDDAV:  cpu time      6.5527: real time      6.5984
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1404: real time      0.1411
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.8485: real time      7.8986

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2524233E+00  (-0.3993928E+01)
 number of electron    1200.0000009 magnetization       0.0001321
 augmentation part      -32.0156129 magnetization       0.0004924

  free energy =  -0.180548011973E+04  energy without entropy=  -0.180548011973E+04


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




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


    POTLOK:  cpu time      0.1716: real time      0.1734
    SETDIJ:  cpu time      1.0027: real time      1.0055
    EDDIAG:  cpu time      0.7550: real time      0.7598
  RMM-DIIS:  cpu time      3.4469: real time      3.4711
    ORTHCH:  cpu time      0.1577: real time      0.1593
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1375: real time      0.1382
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6752: real time      5.7111

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6019220E-01  (-0.8402471E-01)
 number of electron    1200.0000009 magnetization       0.0000989
 augmentation part      -32.0092928 magnetization       0.0003563

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1319
  1.1319

  free energy =  -0.180554031193E+04  energy without entropy=  -0.180554031193E+04


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




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


    POTLOK:  cpu time      0.1486: real time      0.1495
    SETDIJ:  cpu time      1.0118: real time      1.0146
    EDDIAG:  cpu time      0.7783: real time      0.7839
  RMM-DIIS:  cpu time      3.5820: real time      3.6120
    ORTHCH:  cpu time      0.1568: real time      0.1578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1388: real time      0.1396
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8203: real time      5.8613

 eigenvalue-minimisations  :  3514
 total energy-change (2. order) : 0.6634549E-03  (-0.1017308E-01)
 number of electron    1200.0000009 magnetization       0.0000620
 augmentation part      -32.0085663 magnetization       0.0001727

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3900
  1.3900  1.3900

  free energy =  -0.180553964848E+04  energy without entropy=  -0.180553964848E+04


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




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


    POTLOK:  cpu time      0.1625: real time      0.1634
    SETDIJ:  cpu time      1.0012: real time      1.0039
    EDDIAG:  cpu time      0.7778: real time      0.7827
  RMM-DIIS:  cpu time      3.4291: real time      3.4579
    ORTHCH:  cpu time      0.1572: real time      0.1581
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1370: real time      0.1377
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6685: real time      5.7076

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2804280E-02  (-0.2058115E-02)
 number of electron    1200.0000009 magnetization       0.0000385
 augmentation part      -32.0151639 magnetization       0.0000871

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4865
  2.2893  1.0242  1.1462

  free energy =  -0.180553684420E+04  energy without entropy=  -0.180553684420E+04


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




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


    POTLOK:  cpu time      0.1479: real time      0.1489
    SETDIJ:  cpu time      1.0102: real time      1.0131
    EDDIAG:  cpu time      0.7847: real time      0.7896
  RMM-DIIS:  cpu time      3.8333: real time      3.8806
    ORTHCH:  cpu time      0.1569: real time      0.1578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1383: real time      0.1391
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.0753: real time      6.1329

 eigenvalue-minimisations  :  3722
 total energy-change (2. order) :-0.3303036E-03  (-0.6657943E-03)
 number of electron    1200.0000009 magnetization       0.0000270
 augmentation part      -32.0161846 magnetization       0.0000534

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4547
  2.3732  1.2907  1.2907  0.8640

  free energy =  -0.180553717450E+04  energy without entropy=  -0.180553717450E+04


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




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


    POTLOK:  cpu time      0.1499: real time      0.1509
    SETDIJ:  cpu time      1.0056: real time      1.0083
    EDDIAG:  cpu time      0.7414: real time      0.7462
  RMM-DIIS:  cpu time      2.8984: real time      2.9217
    ORTHCH:  cpu time      0.1557: real time      0.1662
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.9516: real time      4.9938

 eigenvalue-minimisations  :  2661
 total energy-change (2. order) :-0.4050196E-04  (-0.7926318E-04)
 number of electron    1200.0000009 magnetization       0.0000270
 augmentation part      -32.0161846 magnetization       0.0000534

  free energy =  -0.180553721500E+04  energy without entropy=  -0.180553721500E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.356   0.361   2.720
    2        1.007   1.397   0.380   2.784
    3        1.009   1.405   0.383   2.797
    4        1.007   1.406   0.384   2.797
    5        1.012   1.415   0.387   2.815
    6        1.012   1.425   0.391   2.828
    7        1.007   1.387   0.374   2.768
    8        1.013   1.433   0.395   2.841
    9        1.006   1.385   0.373   2.763
   10        1.003   1.364   0.366   2.733
   11        1.008   1.399   0.380   2.788
   12        1.001   1.361   0.364   2.725
   13        1.000   1.337   0.351   2.689
   14        0.997   1.340   0.354   2.691
   15        1.008   1.403   0.383   2.793
   16        1.003   1.346   0.361   2.710
   17        1.001   1.349   0.357   2.706
   18        1.007   1.385   0.374   2.766
   19        1.042   1.369   0.386   2.797
   20        0.998   1.345   0.362   2.705
   21        1.006   1.396   0.382   2.784
   22        1.021   1.395   0.385   2.801
   23        1.028   1.409   0.389   2.826
   24        1.009   1.400   0.384   2.793
   25        1.009   1.399   0.382   2.790
   26        1.005   1.325   0.359   2.688
   27        1.012   1.424   0.391   2.827
   28        1.010   1.412   0.386   2.807
   29        1.000   1.356   0.362   2.718
   30        1.007   1.390   0.376   2.773
   31        1.023   1.413   0.398   2.834
   32        1.008   1.401   0.382   2.791
   33        1.002   1.344   0.353   2.699
   34        1.039   1.372   0.401   2.812
   35        0.998   1.336   0.355   2.688
   36        1.015   1.432   0.394   2.841
   37        1.041   1.365   0.386   2.792
   38        1.026   1.416   0.390   2.832
   39        1.002   1.360   0.364   2.726
   40        1.013   1.423   0.392   2.828
   41        1.006   1.356   0.360   2.722
   42        1.011   1.415   0.387   2.813
   43        1.021   1.450   0.404   2.875
   44        1.008   1.407   0.384   2.800
   45        0.997   1.329   0.348   2.673
   46        1.010   1.398   0.377   2.785
   47        1.001   1.361   0.367   2.729
   48        1.005   1.384   0.374   2.763
   49        1.015   1.405   0.389   2.808
   50        1.005   1.387   0.375   2.768
   51        1.007   1.391   0.376   2.774
   52        1.001   1.361   0.375   2.737
   53        1.013   1.421   0.390   2.823
   54        1.009   1.397   0.379   2.785
   55        1.006   1.388   0.378   2.772
   56        1.007   1.348   0.363   2.718
   57        1.007   1.394   0.378   2.779
   58        1.002   1.354   0.362   2.718
   59        1.007   1.379   0.370   2.756
   60        0.995   1.326   0.349   2.670
   61        1.003   1.373   0.369   2.745
   62        1.009   1.405   0.383   2.798
   63        1.007   1.399   0.380   2.786
   64        1.009   1.377   0.373   2.760
   65        1.007   1.396   0.377   2.781
   66        0.999   1.344   0.355   2.698
   67        1.004   1.367   0.365   2.736
   68        1.004   1.384   0.377   2.766
   69        1.007   1.390   0.376   2.773
   70        1.004   1.366   0.363   2.733
   71        1.002   1.368   0.367   2.737
   72        1.003   1.379   0.374   2.756
   73        1.003   1.365   0.364   2.732
   74        1.003   1.373   0.370   2.745
   75        1.004   1.384   0.374   2.762
   76        1.000   1.351   0.359   2.709
   77        0.997   1.331   0.350   2.678
   78        1.000   1.366   0.367   2.734
   79        1.011   1.410   0.387   2.808
   80        1.005   1.396   0.382   2.783
   81        1.006   1.389   0.375   2.770
   82        1.006   1.387   0.376   2.769
   83        1.004   1.370   0.368   2.742
   84        1.010   1.403   0.382   2.794
   85        1.012   1.421   0.389   2.822
   86        1.009   1.407   0.386   2.802
   87        1.006   1.388   0.376   2.770
   88        1.004   1.377   0.371   2.752
   89        1.007   1.396   0.378   2.781
   90        1.002   1.360   0.360   2.722
   91        1.006   1.386   0.373   2.766
   92        1.009   1.402   0.381   2.792
   93        1.000   1.354   0.361   2.714
   94        1.012   1.386   0.383   2.781
   95        1.009   1.358   0.372   2.739
   96        1.007   1.378   0.368   2.753
   97        1.001   1.333   0.360   2.695
   98        1.004   1.283   0.392   2.679
   99        1.013   1.419   0.390   2.822
  100        1.007   1.391   0.381   2.779
  101        1.032   1.435   0.401   2.869
  102        1.008   1.406   0.385   2.799
  103        1.008   1.402   0.383   2.793
  104        1.016   1.441   0.399   2.856
  105        1.002   1.354   0.360   2.716
  106        1.010   1.407   0.382   2.799
  107        1.007   1.383   0.374   2.764
  108        1.009   1.410   0.387   2.806
  109        1.011   1.387   0.381   2.779
  110        0.997   1.320   0.351   2.669
  111        1.001   1.359   0.362   2.721
  112        1.005   1.370   0.378   2.754
  113        0.995   1.262   0.330   2.588
  114        1.015   1.421   0.389   2.825
  115        1.005   1.376   0.373   2.754
  116        1.020   1.425   0.404   2.849
  117        1.007   1.395   0.379   2.782
  118        1.005   1.377   0.370   2.752
  119        1.009   1.384   0.372   2.765
  120        1.005   1.377   0.369   2.752
  121        1.007   1.386   0.374   2.766
  122        1.008   1.384   0.372   2.764
  123        1.007   1.395   0.379   2.782
  124        1.000   1.354   0.360   2.714
  125        1.001   1.359   0.363   2.723
  126        1.007   1.391   0.377   2.774
  127        1.000   1.348   0.358   2.705
  128        0.998   1.318   0.347   2.663
  129        1.012   1.419   0.390   2.820
  130        1.004   1.373   0.368   2.744
  131        1.007   1.393   0.379   2.779
  132        1.011   1.422   0.391   2.825
  133        1.005   1.372   0.367   2.744
  134        1.009   1.399   0.380   2.788
  135        1.006   1.389   0.377   2.772
  136        1.009   1.408   0.386   2.803
  137        1.012   1.409   0.383   2.804
  138        1.003   1.377   0.371   2.751
  139        1.010   1.404   0.380   2.794
  140        1.011   1.422   0.392   2.825
  141        1.003   1.364   0.363   2.730
  142        0.998   1.335   0.352   2.684
  143        1.006   1.394   0.378   2.779
  144        1.003   1.359   0.360   2.722
  145        1.005   1.377   0.370   2.752
  146        1.003   1.354   0.358   2.714
  147        1.008   1.396   0.380   2.784
  148        1.003   1.382   0.374   2.759
  149        1.001   1.346   0.355   2.702
  150        1.003   1.375   0.370   2.748
  151        1.240   2.445   0.000   3.685
  152        1.241   2.434   0.000   3.675
  153        1.240   2.449   0.000   3.689
  154        1.239   2.468   0.000   3.707
  155        1.240   2.455   0.000   3.695
  156        1.240   2.455   0.000   3.696
  157        1.240   2.458   0.000   3.698
  158        1.240   2.462   0.000   3.702
  159        1.240   2.458   0.000   3.697
  160        1.241   2.437   0.000   3.678
  161        1.241   2.443   0.000   3.684
  162        1.240   2.456   0.000   3.696
  163        1.240   2.461   0.000   3.701
  164        1.240   2.440   0.000   3.681
  165        1.240   2.446   0.000   3.686
  166        1.242   2.447   0.000   3.689
  167        1.239   2.446   0.000   3.685
  168        1.241   2.441   0.000   3.682
  169        1.242   2.433   0.000   3.675
  170        1.249   2.452   0.000   3.700
  171        1.242   2.431   0.000   3.672
  172        1.241   2.453   0.000   3.694
  173        1.255   2.387   0.000   3.642
  174        1.243   2.455   0.000   3.698
  175        1.239   2.462   0.000   3.701
  176        1.244   2.480   0.000   3.724
  177        1.241   2.440   0.000   3.681
  178        1.240   2.465   0.000   3.705
  179        1.240   2.458   0.000   3.698
  180        1.241   2.442   0.000   3.682
  181        1.242   2.450   0.000   3.692
  182        1.242   2.433   0.000   3.675
  183        1.240   2.454   0.000   3.695
  184        1.241   2.454   0.000   3.695
  185        1.259   2.399   0.000   3.658
  186        1.243   2.430   0.000   3.673
  187        1.245   2.428   0.000   3.672
  188        1.265   2.380   0.000   3.645
  189        1.243   2.454   0.000   3.697
  190        1.240   2.470   0.000   3.710
  191        1.246   2.441   0.000   3.686
  192        1.240   2.451   0.000   3.690
  193        1.240   2.450   0.000   3.690
  194        1.241   2.451   0.000   3.692
  195        1.240   2.445   0.000   3.685
  196        1.241   2.453   0.000   3.694
  197        1.242   2.439   0.000   3.681
  198        1.241   2.444   0.000   3.684
  199        1.241   2.446   0.000   3.687
  200        1.241   2.440   0.000   3.681
  201        1.240   2.454   0.000   3.694
  202        1.243   2.429   0.000   3.672
  203        1.244   2.440   0.000   3.684
  204        1.242   2.454   0.000   3.696
  205        1.241   2.447   0.000   3.687
  206        1.243   2.446   0.000   3.689
  207        1.241   2.454   0.000   3.695
  208        1.242   2.423   0.000   3.665
  209        1.244   2.438   0.000   3.682
  210        1.241   2.437   0.000   3.678
  211        1.240   2.452   0.000   3.692
  212        1.240   2.453   0.000   3.693
  213        1.240   2.457   0.000   3.697
  214        1.242   2.432   0.000   3.673
  215        1.242   2.452   0.000   3.694
  216        1.240   2.468   0.000   3.708
  217        1.241   2.448   0.000   3.689
  218        1.243   2.427   0.000   3.670
  219        1.241   2.443   0.000   3.683
  220        1.241   2.437   0.000   3.678
  221        1.241   2.436   0.000   3.677
  222        1.241   2.443   0.000   3.684
  223        1.239   2.461   0.000   3.701
  224        1.242   2.444   0.000   3.686
  225        1.240   2.457   0.000   3.698
  226        1.243   2.437   0.000   3.680
  227        1.241   2.427   0.000   3.668
  228        1.240   2.441   0.000   3.681
  229        1.244   2.454   0.000   3.697
  230        1.241   2.436   0.000   3.678
  231        1.240   2.454   0.000   3.694
  232        1.241   2.466   0.000   3.707
  233        1.240   2.461   0.000   3.701
  234        1.240   2.464   0.000   3.704
  235        1.241   2.452   0.000   3.693
  236        1.241   2.445   0.000   3.686
  237        1.240   2.456   0.000   3.696
  238        1.241   2.440   0.000   3.680
  239        1.240   2.456   0.000   3.696
  240        1.241   2.445   0.000   3.687
  241        1.240   2.455   0.000   3.695
  242        1.240   2.434   0.000   3.675
  243        1.241   2.441   0.000   3.682
  244        1.266   2.412   0.000   3.678
  245        1.246   2.431   0.000   3.677
  246        1.241   2.451   0.000   3.693
  247        1.251   2.399   0.000   3.650
  248        1.246   2.471   0.000   3.718
  249        1.240   2.466   0.000   3.706
  250        1.243   2.458   0.000   3.701
  251        1.256   2.388   0.000   3.644
  252        1.240   2.452   0.000   3.692
  253        1.240   2.465   0.000   3.705
  254        1.241   2.444   0.000   3.685
  255        1.241   2.443   0.000   3.684
  256        1.244   2.448   0.000   3.692
  257        1.240   2.450   0.000   3.690
  258        1.241   2.439   0.000   3.680
  259        1.258   2.424   0.000   3.682
  260        1.243   2.436   0.000   3.680
  261        1.240   2.441   0.000   3.681
  262        1.247   2.431   0.000   3.677
  263        1.247   2.446   0.000   3.693
  264        1.241   2.462   0.000   3.703
  265        1.247   2.451   0.000   3.698
  266        1.251   2.419   0.000   3.670
  267        1.241   2.457   0.000   3.697
  268        1.241   2.465   0.000   3.706
  269        1.241   2.452   0.000   3.693
  270        1.240   2.446   0.000   3.687
  271        1.241   2.447   0.000   3.688
  272        1.241   2.455   0.000   3.696
  273        1.240   2.441   0.000   3.681
  274        1.245   2.450   0.000   3.696
  275        1.240   2.450   0.000   3.690
  276        1.240   2.444   0.000   3.684
  277        1.240   2.438   0.000   3.679
  278        1.241   2.443   0.000   3.684
  279        1.242   2.437   0.000   3.678
  280        1.243   2.436   0.000   3.679
  281        1.241   2.442   0.000   3.683
  282        1.240   2.454   0.000   3.694
  283        1.242   2.447   0.000   3.689
  284        1.242   2.433   0.000   3.675
  285        1.240   2.455   0.000   3.695
  286        1.242   2.445   0.000   3.688
  287        1.240   2.448   0.000   3.689
  288        1.240   2.440   0.000   3.679
  289        1.241   2.457   0.000   3.698
  290        1.240   2.459   0.000   3.699
  291        1.240   2.460   0.000   3.700
  292        1.241   2.442   0.000   3.683
  293        1.239   2.464   0.000   3.703
  294        1.241   2.445   0.000   3.687
  295        1.241   2.440   0.000   3.681
  296        1.240   2.454   0.000   3.694
  297        1.240   2.447   0.000   3.687
  298        1.242   2.438   0.000   3.679
  299        1.241   2.442   0.000   3.684
  300        1.239   2.453   0.000   3.693
--------------------------------------------------
tot        337.409 574.053  56.178 967.639



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000  -0.000  -0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000  -0.000
   72       -0.000   0.000  -0.000  -0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000   0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1555: real time      0.1631
    FORLOC:  cpu time      0.0622: real time      0.0624
    FORNL :  cpu time      1.8875: real time      1.8986
    FORCOR:  cpu time      1.2186: real time      1.2223
    FORHAR:  cpu time      0.0712: real time      0.0715
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.53721500 eV

  energy  without entropy=    -1805.53721500  energy(sigma->0) =    -1805.53721500
 
 d Force = 0.3097685E+00[-0.548E-02, 0.625E+00]  d Energy = 0.3094621E+00 0.306E-03
 d Force = 0.3684434E+01[ 0.245E+01, 0.492E+01]  d Ewald  = 0.3685927E+01-0.149E-02


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


    POTLOK:  cpu time      1.1598: real time      1.1637


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.710625    0.577305
  FORCE total and by dimension    9.999214    1.495023
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0627: real time      0.0700
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135943.34 KBytes
  max/ min on nodes  :       6980.45       4318.81

    ORTHCH:  cpu time      0.7136: real time      0.7180
     LOOP+:  cpu time     41.4122: real time     41.7271


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


    POTLOK:  cpu time      0.1485: real time      0.1496
    SETDIJ:  cpu time      1.0033: real time      1.0058
     EDDAV:  cpu time      6.1192: real time      6.1691
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1386: real time      0.1393
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.4130: real time      7.4673

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2212848E+01  (-0.5152522E+02)
 number of electron    1200.0000005 magnetization       0.0000114
 augmentation part      -31.9100972 magnetization      -0.0002725

  free energy =  -0.180775002289E+04  energy without entropy=  -0.180775002289E+04


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




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


    POTLOK:  cpu time      0.1681: real time      0.1691
    SETDIJ:  cpu time      1.0057: real time      1.0081
    EDDIAG:  cpu time      0.7452: real time      0.7498
  RMM-DIIS:  cpu time      3.4956: real time      3.5234
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1379: real time      0.1385
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7142: real time      5.7515

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6157104E+00  (-0.8779497E+00)
 number of electron    1200.0000005 magnetization       0.0000088
 augmentation part      -31.8913738 magnetization      -0.0001237

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0186
  1.0186

  free energy =  -0.180836573326E+04  energy without entropy=  -0.180836573326E+04


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




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


    POTLOK:  cpu time      0.1495: real time      0.1504
    SETDIJ:  cpu time      0.9990: real time      1.0015
    EDDIAG:  cpu time      0.7853: real time      0.7903
  RMM-DIIS:  cpu time      3.5778: real time      3.6208
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1407: real time      0.1414
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8132: real time      5.8662

 eigenvalue-minimisations  :  3477
 total energy-change (2. order) :-0.2109297E-01  (-0.1107970E+00)
 number of electron    1200.0000005 magnetization       0.0000061
 augmentation part      -31.9013586 magnetization      -0.0000596

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2022
  1.2022  1.2022

  free energy =  -0.180838682623E+04  energy without entropy=  -0.180838682623E+04


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




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


    POTLOK:  cpu time      0.1769: real time      0.1786
    SETDIJ:  cpu time      0.9986: real time      1.0016
    EDDIAG:  cpu time      0.7362: real time      0.7414
  RMM-DIIS:  cpu time      3.4327: real time      3.4570
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1732: real time      0.1745
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6780: real time      5.7143

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.3184115E-01  (-0.1910131E-01)
 number of electron    1200.0000005 magnetization       0.0000035
 augmentation part      -31.9409297 magnetization      -0.0000242

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4513
  1.9941  0.9067  1.4531

  free energy =  -0.180835498508E+04  energy without entropy=  -0.180835498507E+04


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




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


    POTLOK:  cpu time      0.1493: real time      0.1503
    SETDIJ:  cpu time      1.0046: real time      1.0077
    EDDIAG:  cpu time      0.7471: real time      0.7521
  RMM-DIIS:  cpu time      3.4980: real time      3.5269
    ORTHCH:  cpu time      0.1646: real time      0.1656
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1406: real time      0.1413
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7088: real time      5.7485

 eigenvalue-minimisations  :  3459
 total energy-change (2. order) : 0.1880010E-02  (-0.6946227E-02)
 number of electron    1200.0000005 magnetization       0.0000024
 augmentation part      -31.9589413 magnetization      -0.0000007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4416
  2.0516  0.8715  1.4216  1.4216

  free energy =  -0.180835310507E+04  energy without entropy=  -0.180835310506E+04


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




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


    POTLOK:  cpu time      0.1613: real time      0.1627
    SETDIJ:  cpu time      1.0139: real time      1.0166
    EDDIAG:  cpu time      0.7428: real time      0.7476
  RMM-DIIS:  cpu time      3.8176: real time      3.8469
    ORTHCH:  cpu time      0.1571: real time      0.1579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1390: real time      0.1397
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      6.0358: real time      6.0757

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1244297E-02  (-0.1692855E-02)
 number of electron    1200.0000005 magnetization       0.0000016
 augmentation part      -31.9476865 magnetization      -0.0000184

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4272
  2.4820  1.4775  1.4775  0.9239  0.7750

  free energy =  -0.180835434936E+04  energy without entropy=  -0.180835434935E+04


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




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


    POTLOK:  cpu time      0.1479: real time      0.1489
    SETDIJ:  cpu time      1.0092: real time      1.0119
    EDDIAG:  cpu time      0.7385: real time      0.7432
  RMM-DIIS:  cpu time      3.5243: real time      3.5495
    ORTHCH:  cpu time      0.1565: real time      0.1575
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1388: real time      0.1395
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7194: real time      5.7548

 eigenvalue-minimisations  :  3445
 total energy-change (2. order) :-0.1587180E-03  (-0.2024273E-03)
 number of electron    1200.0000005 magnetization       0.0000010
 augmentation part      -31.9463024 magnetization      -0.0000128

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4394
  2.7927  1.7757  1.2108  1.2108  0.9035  0.7428

  free energy =  -0.180835450808E+04  energy without entropy=  -0.180835450807E+04


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




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


    POTLOK:  cpu time      0.1667: real time      0.1676
    SETDIJ:  cpu time      0.9969: real time      0.9997
    EDDIAG:  cpu time      0.7369: real time      0.7416
  RMM-DIIS:  cpu time      2.6963: real time      2.7141
    ORTHCH:  cpu time      0.2005: real time      0.2016
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.7994: real time      4.8267

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.2519700E-04  (-0.3505902E-04)
 number of electron    1200.0000005 magnetization       0.0000010
 augmentation part      -31.9463024 magnetization      -0.0000128

  free energy =  -0.180835453328E+04  energy without entropy=  -0.180835453327E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.003   1.363   0.363   2.729
    2        1.006   1.383   0.373   2.762
    3        1.006   1.389   0.376   2.770
    4        1.007   1.396   0.378   2.781
    5        1.009   1.399   0.380   2.787
    6        1.011   1.418   0.388   2.818
    7        1.008   1.402   0.381   2.791
    8        1.009   1.404   0.382   2.795
    9        1.009   1.409   0.384   2.802
   10        1.005   1.384   0.374   2.763
   11        1.006   1.387   0.375   2.768
   12        1.000   1.353   0.359   2.711
   13        1.005   1.371   0.367   2.743
   14        1.000   1.352   0.359   2.710
   15        1.005   1.381   0.372   2.758
   16        1.011   1.395   0.385   2.791
   17        1.003   1.366   0.364   2.733
   18        1.007   1.388   0.375   2.770
   19        1.043   1.382   0.390   2.815
   20        1.003   1.379   0.379   2.760
   21        1.006   1.389   0.377   2.772
   22        1.023   1.387   0.381   2.791
   23        1.025   1.406   0.385   2.816
   24        1.007   1.389   0.378   2.775
   25        1.014   1.430   0.396   2.840
   26        1.000   1.309   0.349   2.658
   27        1.009   1.404   0.381   2.794
   28        1.007   1.398   0.379   2.784
   29        1.000   1.351   0.359   2.710
   30        1.005   1.384   0.373   2.762
   31        1.013   1.380   0.379   2.772
   32        1.006   1.388   0.375   2.770
   33        1.006   1.381   0.371   2.758
   34        1.035   1.407   0.417   2.859
   35        1.000   1.346   0.360   2.706
   36        1.013   1.412   0.385   2.810
   37        1.033   1.342   0.372   2.747
   38        1.027   1.410   0.386   2.823
   39        1.006   1.394   0.380   2.780
   40        1.012   1.410   0.385   2.806
   41        1.007   1.376   0.369   2.752
   42        1.011   1.414   0.387   2.811
   43        1.017   1.438   0.398   2.853
   44        1.007   1.393   0.377   2.776
   45        1.003   1.371   0.367   2.741
   46        1.008   1.393   0.375   2.777
   47        1.001   1.362   0.365   2.729
   48        1.005   1.386   0.375   2.766
   49        1.015   1.401   0.387   2.803
   50        1.005   1.385   0.374   2.764
   51        1.007   1.387   0.374   2.767
   52        1.007   1.386   0.386   2.779
   53        1.009   1.405   0.382   2.796
   54        1.007   1.388   0.374   2.768
   55        1.005   1.377   0.372   2.753
   56        1.003   1.339   0.359   2.700
   57        1.006   1.389   0.375   2.770
   58        1.003   1.372   0.368   2.743
   59        1.007   1.387   0.373   2.767
   60        0.998   1.344   0.356   2.698
   61        1.004   1.378   0.370   2.753
   62        1.008   1.404   0.383   2.794
   63        1.004   1.383   0.372   2.760
   64        1.012   1.413   0.388   2.814
   65        1.011   1.420   0.389   2.819
   66        1.001   1.359   0.361   2.721
   67        1.004   1.372   0.367   2.744
   68        1.001   1.366   0.367   2.735
   69        1.007   1.396   0.379   2.783
   70        1.006   1.376   0.367   2.749
   71        1.005   1.387   0.375   2.767
   72        1.003   1.375   0.370   2.748
   73        1.005   1.379   0.370   2.754
   74        1.002   1.366   0.366   2.735
   75        1.005   1.389   0.376   2.770
   76        1.002   1.371   0.369   2.742
   77        1.002   1.369   0.367   2.738
   78        1.002   1.369   0.367   2.738
   79        1.011   1.414   0.389   2.814
   80        1.005   1.393   0.380   2.778
   81        1.004   1.378   0.370   2.752
   82        1.006   1.392   0.378   2.777
   83        0.999   1.353   0.359   2.711
   84        1.011   1.412   0.386   2.809
   85        1.011   1.414   0.386   2.811
   86        1.009   1.411   0.387   2.808
   87        1.006   1.393   0.378   2.777
   88        1.003   1.377   0.371   2.751
   89        1.005   1.382   0.372   2.758
   90        1.006   1.388   0.374   2.769
   91        1.006   1.391   0.376   2.774
   92        1.004   1.374   0.368   2.747
   93        1.004   1.379   0.371   2.754
   94        1.014   1.406   0.392   2.811
   95        1.010   1.369   0.376   2.755
   96        1.006   1.379   0.370   2.755
   97        0.999   1.313   0.351   2.664
   98        1.006   1.257   0.377   2.641
   99        1.010   1.408   0.386   2.804
  100        1.007   1.391   0.380   2.778
  101        1.018   1.395   0.378   2.792
  102        1.006   1.387   0.375   2.768
  103        1.006   1.391   0.376   2.774
  104        1.013   1.427   0.393   2.833
  105        1.005   1.380   0.372   2.756
  106        1.007   1.389   0.375   2.771
  107        1.008   1.396   0.380   2.785
  108        1.005   1.386   0.374   2.765
  109        1.015   1.404   0.389   2.808
  110        1.003   1.365   0.373   2.741
  111        1.003   1.374   0.369   2.746
  112        1.006   1.364   0.375   2.745
  113        0.996   1.290   0.343   2.628
  114        1.011   1.403   0.381   2.794
  115        1.005   1.376   0.372   2.753
  116        1.018   1.377   0.381   2.776
  117        1.008   1.404   0.383   2.795
  118        1.007   1.392   0.377   2.776
  119        1.010   1.396   0.379   2.785
  120        1.007   1.392   0.377   2.776
  121        1.005   1.379   0.370   2.754
  122        1.009   1.402   0.381   2.793
  123        1.007   1.393   0.378   2.777
  124        1.002   1.366   0.365   2.732
  125        1.003   1.378   0.372   2.752
  126        1.004   1.378   0.371   2.753
  127        1.004   1.381   0.372   2.758
  128        1.001   1.362   0.367   2.730
  129        1.009   1.404   0.382   2.795
  130        1.004   1.380   0.372   2.756
  131        1.006   1.383   0.374   2.762
  132        1.007   1.390   0.376   2.772
  133        1.005   1.383   0.372   2.760
  134        1.009   1.400   0.381   2.789
  135        1.004   1.381   0.373   2.759
  136        1.005   1.381   0.372   2.759
  137        1.011   1.413   0.386   2.810
  138        1.004   1.385   0.375   2.764
  139        1.009   1.407   0.383   2.800
  140        1.004   1.382   0.373   2.760
  141        1.007   1.396   0.378   2.780
  142        1.000   1.359   0.363   2.723
  143        1.003   1.376   0.370   2.749
  144        1.007   1.395   0.378   2.779
  145        1.005   1.382   0.372   2.760
  146        1.008   1.395   0.378   2.780
  147        1.006   1.387   0.375   2.768
  148        1.001   1.362   0.363   2.726
  149        1.004   1.371   0.367   2.742
  150        1.003   1.380   0.373   2.756
  151        1.240   2.451   0.000   3.690
  152        1.240   2.445   0.000   3.686
  153        1.240   2.447   0.000   3.686
  154        1.239   2.463   0.000   3.702
  155        1.240   2.449   0.000   3.689
  156        1.240   2.450   0.000   3.690
  157        1.240   2.457   0.000   3.697
  158        1.240   2.450   0.000   3.690
  159        1.240   2.457   0.000   3.697
  160        1.240   2.443   0.000   3.683
  161        1.240   2.452   0.000   3.692
  162        1.240   2.454   0.000   3.693
  163        1.240   2.458   0.000   3.698
  164        1.240   2.444   0.000   3.683
  165        1.240   2.452   0.000   3.692
  166        1.241   2.449   0.000   3.691
  167        1.239   2.452   0.000   3.691
  168        1.240   2.447   0.000   3.687
  169        1.242   2.437   0.000   3.680
  170        1.248   2.449   0.000   3.697
  171        1.241   2.445   0.000   3.685
  172        1.241   2.444   0.000   3.685
  173        1.255   2.409   0.000   3.665
  174        1.243   2.458   0.000   3.700
  175        1.239   2.455   0.000   3.695
  176        1.245   2.453   0.000   3.698
  177        1.241   2.442   0.000   3.683
  178        1.240   2.456   0.000   3.696
  179        1.240   2.458   0.000   3.698
  180        1.240   2.452   0.000   3.692
  181        1.241   2.447   0.000   3.688
  182        1.240   2.444   0.000   3.684
  183        1.240   2.449   0.000   3.689
  184        1.241   2.447   0.000   3.688
  185        1.254   2.405   0.000   3.660
  186        1.242   2.432   0.000   3.674
  187        1.243   2.439   0.000   3.682
  188        1.261   2.399   0.000   3.659
  189        1.242   2.459   0.000   3.701
  190        1.239   2.461   0.000   3.701
  191        1.246   2.437   0.000   3.683
  192        1.240   2.452   0.000   3.692
  193        1.240   2.452   0.000   3.692
  194        1.240   2.457   0.000   3.698
  195        1.240   2.450   0.000   3.690
  196        1.240   2.454   0.000   3.694
  197        1.241   2.449   0.000   3.690
  198        1.240   2.442   0.000   3.682
  199        1.241   2.448   0.000   3.689
  200        1.240   2.445   0.000   3.685
  201        1.240   2.451   0.000   3.690
  202        1.242   2.438   0.000   3.680
  203        1.242   2.436   0.000   3.678
  204        1.241   2.458   0.000   3.699
  205        1.240   2.448   0.000   3.688
  206        1.243   2.456   0.000   3.699
  207        1.241   2.447   0.000   3.688
  208        1.240   2.438   0.000   3.678
  209        1.242   2.450   0.000   3.691
  210        1.240   2.450   0.000   3.690
  211        1.240   2.451   0.000   3.690
  212        1.240   2.446   0.000   3.686
  213        1.239   2.457   0.000   3.696
  214        1.241   2.440   0.000   3.681
  215        1.240   2.456   0.000   3.697
  216        1.239   2.465   0.000   3.705
  217        1.240   2.454   0.000   3.694
  218        1.241   2.438   0.000   3.679
  219        1.240   2.444   0.000   3.685
  220        1.240   2.443   0.000   3.682
  221        1.240   2.451   0.000   3.691
  222        1.240   2.445   0.000   3.685
  223        1.239   2.459   0.000   3.698
  224        1.241   2.451   0.000   3.692
  225        1.240   2.458   0.000   3.698
  226        1.243   2.433   0.000   3.676
  227        1.240   2.435   0.000   3.675
  228        1.240   2.443   0.000   3.683
  229        1.243   2.465   0.000   3.708
  230        1.241   2.437   0.000   3.677
  231        1.240   2.449   0.000   3.688
  232        1.241   2.459   0.000   3.700
  233        1.241   2.457   0.000   3.698
  234        1.240   2.459   0.000   3.699
  235        1.240   2.453   0.000   3.693
  236        1.241   2.437   0.000   3.678
  237        1.240   2.453   0.000   3.693
  238        1.240   2.448   0.000   3.688
  239        1.240   2.450   0.000   3.690
  240        1.240   2.446   0.000   3.687
  241        1.239   2.457   0.000   3.696
  242        1.240   2.443   0.000   3.683
  243        1.240   2.446   0.000   3.687
  244        1.263   2.412   0.000   3.674
  245        1.246   2.433   0.000   3.679
  246        1.241   2.448   0.000   3.689
  247        1.252   2.413   0.000   3.665
  248        1.247   2.455   0.000   3.702
  249        1.240   2.460   0.000   3.700
  250        1.243   2.458   0.000   3.701
  251        1.255   2.405   0.000   3.659
  252        1.240   2.450   0.000   3.690
  253        1.239   2.464   0.000   3.703
  254        1.241   2.440   0.000   3.681
  255        1.240   2.449   0.000   3.688
  256        1.243   2.443   0.000   3.686
  257        1.240   2.448   0.000   3.688
  258        1.240   2.447   0.000   3.686
  259        1.258   2.411   0.000   3.669
  260        1.244   2.446   0.000   3.690
  261        1.240   2.441   0.000   3.681
  262        1.248   2.432   0.000   3.680
  263        1.248   2.436   0.000   3.684
  264        1.241   2.455   0.000   3.696
  265        1.247   2.463   0.000   3.710
  266        1.251   2.410   0.000   3.661
  267        1.240   2.453   0.000   3.693
  268        1.241   2.460   0.000   3.701
  269        1.240   2.448   0.000   3.688
  270        1.240   2.456   0.000   3.696
  271        1.241   2.449   0.000   3.690
  272        1.241   2.448   0.000   3.689
  273        1.240   2.448   0.000   3.688
  274        1.244   2.446   0.000   3.690
  275        1.240   2.446   0.000   3.686
  276        1.240   2.441   0.000   3.681
  277        1.240   2.441   0.000   3.680
  278        1.240   2.449   0.000   3.690
  279        1.240   2.448   0.000   3.688
  280        1.243   2.446   0.000   3.689
  281        1.241   2.445   0.000   3.685
  282        1.240   2.450   0.000   3.690
  283        1.241   2.454   0.000   3.695
  284        1.241   2.437   0.000   3.679
  285        1.239   2.457   0.000   3.696
  286        1.241   2.447   0.000   3.688
  287        1.240   2.447   0.000   3.687
  288        1.240   2.446   0.000   3.686
  289        1.240   2.457   0.000   3.697
  290        1.240   2.456   0.000   3.696
  291        1.239   2.456   0.000   3.695
  292        1.240   2.448   0.000   3.688
  293        1.239   2.457   0.000   3.696
  294        1.240   2.447   0.000   3.687
  295        1.240   2.438   0.000   3.678
  296        1.240   2.452   0.000   3.692
  297        1.240   2.450   0.000   3.690
  298        1.241   2.440   0.000   3.681
  299        1.240   2.444   0.000   3.684
  300        1.239   2.460   0.000   3.699
--------------------------------------------------
tot        337.311 574.599  56.280 968.191



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000   0.000   0.000
   72       -0.000   0.000  -0.000  -0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000   0.000
  107        0.000   0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1501: real time      0.1524
    FORLOC:  cpu time      0.0672: real time      0.0719
    FORNL :  cpu time      1.7933: real time      1.8141
    FORCOR:  cpu time      1.1944: real time      1.1979
    FORHAR:  cpu time      0.0704: real time      0.0706
    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  =     -1808.35453328 eV

  energy  without entropy=    -1808.35453327  energy(sigma->0) =    -1808.35453327
 
 d Force = 0.2818967E+01[ 0.966E+00, 0.467E+01]  d Energy = 0.2817318E+01 0.165E-02
 d Force = 0.1240016E+01[-0.434E+01, 0.682E+01]  d Ewald  = 0.1229270E+01 0.107E-01


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


    POTLOK:  cpu time      1.1537: real time      1.1576


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.614991    0.399295
  FORCE total and by dimension    6.915989    1.535818
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -2.817318  1 .order   -2.818967   -4.671889   -0.966046
  (g-gl).g = 0.479E+01      g.g   = 0.482E+01  gl.gl    = 0.199E+02
 g(Force)  = 0.482E+01   g(Stress)= 0.000E+00 ortho     = 0.332E-01
 gamma     =   0.24105
 trial     =   0.96696
 opt step  =   1.21903  (harmonic =   1.21903) maximal distance =0.07580544
 next E    = -1808.482098   (d E  =  -2.94488)


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


    WAVPRE:  cpu time      0.0628: real time      0.0685
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135945.77 KBytes
  max/ min on nodes  :       6981.06       4321.92

    ORTHCH:  cpu time      0.7126: real time      0.7168
     LOOP+:  cpu time     52.1330: real time     52.5062


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


    POTLOK:  cpu time      0.1473: real time      0.1486
    SETDIJ:  cpu time      1.0027: real time      1.0053
     EDDAV:  cpu time      6.5723: real time      6.6172
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1364: real time      0.1370
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.8625: real time      7.9119

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.8937071E-01  (-0.3516855E+01)
 number of electron    1200.0000001 magnetization       0.0000006
 augmentation part      -31.9329472 magnetization      -0.0000842

  free energy =  -0.180844387880E+04  energy without entropy=  -0.180844387873E+04


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




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


    POTLOK:  cpu time      0.1830: real time      0.1869
    SETDIJ:  cpu time      1.0005: real time      1.0033
    EDDIAG:  cpu time      0.7549: real time      0.7597
  RMM-DIIS:  cpu time      3.4761: real time      3.4999
    ORTHCH:  cpu time      0.1571: real time      0.1579
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1395: real time      0.1402
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7160: real time      5.7529

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3919070E-01  (-0.5689562E-01)
 number of electron    1200.0000001 magnetization       0.0000004
 augmentation part      -31.9378701 magnetization      -0.0000585

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0342
  1.0342

  free energy =  -0.180848306949E+04  energy without entropy=  -0.180848306923E+04


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




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


    POTLOK:  cpu time      0.1704: real time      0.1720
    SETDIJ:  cpu time      1.0229: real time      1.0259
    EDDIAG:  cpu time      0.7449: real time      0.7497
  RMM-DIIS:  cpu time      3.5595: real time      3.5855
    ORTHCH:  cpu time      0.1663: real time      0.1675
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1549: real time      0.1556
    MIXING:  cpu time      0.0042: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      5.8240: real time      5.8614

 eigenvalue-minimisations  :  3476
 total energy-change (2. order) :-0.1022436E-02  (-0.7187692E-02)
 number of electron    1200.0000001 magnetization       0.0000003
 augmentation part      -31.9408187 magnetization      -0.0000244

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2900
  1.2900  1.2900

  free energy =  -0.180848409193E+04  energy without entropy=  -0.180848409147E+04


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




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


    POTLOK:  cpu time      0.1740: real time      0.1750
    SETDIJ:  cpu time      1.0046: real time      1.0073
    EDDIAG:  cpu time      0.7478: real time      0.7531
  RMM-DIIS:  cpu time      3.5093: real time      3.5380
    ORTHCH:  cpu time      0.1601: real time      0.1609
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1407: real time      0.1416
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7413: real time      5.7809

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2139860E-02  (-0.1425442E-02)
 number of electron    1200.0000001 magnetization       0.0000002
 augmentation part      -31.9434470 magnetization      -0.0000032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4471
  2.1833  0.8993  1.2586

  free energy =  -0.180848195207E+04  energy without entropy=  -0.180848195136E+04


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




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


    POTLOK:  cpu time      0.1509: real time      0.1519
    SETDIJ:  cpu time      1.0060: real time      1.0088
    EDDIAG:  cpu time      0.7421: real time      0.7467
  RMM-DIIS:  cpu time      3.6762: real time      3.7029
    ORTHCH:  cpu time      0.1574: real time      0.1583
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1360: real time      0.1367
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.8729: real time      5.9097

 eigenvalue-minimisations  :  3609
 total energy-change (2. order) :-0.1876065E-03  (-0.4276101E-03)
 number of electron    1200.0000001 magnetization       0.0000001
 augmentation part      -31.9439761 magnetization       0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  2.2172  1.4173  1.2568  0.8618

  free energy =  -0.180848213968E+04  energy without entropy=  -0.180848213874E+04


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




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


    POTLOK:  cpu time      0.1608: real time      0.1623
    SETDIJ:  cpu time      1.0041: real time      1.0070
    EDDIAG:  cpu time      0.7640: real time      0.7691
  RMM-DIIS:  cpu time      2.6846: real time      2.7041
    ORTHCH:  cpu time      0.1569: real time      0.1579
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7716: real time      4.8014

 eigenvalue-minimisations  :  2529
 total energy-change (2. order) :-0.3896758E-04  (-0.6434480E-04)
 number of electron    1200.0000001 magnetization       0.0000001
 augmentation part      -31.9439761 magnetization       0.0000010

  free energy =  -0.180848217865E+04  energy without entropy=  -0.180848217766E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.003   1.365   0.364   2.732
    2        1.005   1.379   0.371   2.755
    3        1.005   1.385   0.374   2.764
    4        1.006   1.394   0.377   2.777
    5        1.008   1.395   0.378   2.781
    6        1.010   1.417   0.388   2.815
    7        1.009   1.405   0.383   2.797
    8        1.008   1.397   0.378   2.783
    9        1.010   1.415   0.387   2.812
   10        1.006   1.389   0.376   2.771
   11        1.005   1.384   0.373   2.762
   12        1.000   1.350   0.357   2.707
   13        1.006   1.381   0.371   2.758
   14        1.000   1.355   0.360   2.715
   15        1.004   1.376   0.369   2.749
   16        1.014   1.408   0.391   2.814
   17        1.004   1.370   0.366   2.740
   18        1.007   1.389   0.375   2.771
   19        1.044   1.387   0.392   2.823
   20        1.004   1.388   0.383   2.776
   21        1.006   1.388   0.376   2.769
   22        1.024   1.385   0.381   2.790
   23        1.025   1.404   0.384   2.813
   24        1.007   1.386   0.377   2.770
   25        1.015   1.437   0.400   2.853
   26        0.999   1.306   0.347   2.652
   27        1.008   1.399   0.379   2.786
   28        1.007   1.395   0.378   2.779
   29        1.000   1.350   0.358   2.709
   30        1.005   1.382   0.372   2.759
   31        1.011   1.371   0.375   2.757
   32        1.006   1.385   0.373   2.764
   33        1.007   1.391   0.376   2.774
   34        1.035   1.418   0.422   2.874
   35        1.000   1.349   0.361   2.710
   36        1.012   1.407   0.382   2.801
   37        1.032   1.338   0.369   2.739
   38        1.028   1.408   0.385   2.821
   39        1.008   1.403   0.385   2.796
   40        1.012   1.405   0.383   2.800
   41        1.008   1.382   0.372   2.762
   42        1.011   1.414   0.386   2.811
   43        1.016   1.434   0.396   2.847
   44        1.006   1.389   0.375   2.770
   45        1.004   1.383   0.373   2.760
   46        1.007   1.392   0.375   2.774
   47        1.002   1.362   0.365   2.728
   48        1.005   1.386   0.375   2.767
   49        1.015   1.400   0.386   2.801
   50        1.005   1.384   0.374   2.762
   51        1.006   1.386   0.373   2.766
   52        1.009   1.392   0.389   2.790
   53        1.009   1.401   0.380   2.789
   54        1.007   1.385   0.373   2.764
   55        1.005   1.374   0.370   2.749
   56        1.002   1.337   0.358   2.696
   57        1.006   1.387   0.375   2.768
   58        1.004   1.376   0.370   2.750
   59        1.007   1.389   0.374   2.770
   60        0.999   1.349   0.358   2.705
   61        1.005   1.379   0.371   2.754
   62        1.008   1.403   0.382   2.793
   63        1.004   1.379   0.371   2.754
   64        1.013   1.422   0.392   2.828
   65        1.011   1.426   0.392   2.829
   66        1.002   1.363   0.362   2.727
   67        1.005   1.373   0.367   2.745
   68        1.001   1.362   0.365   2.728
   69        1.008   1.398   0.380   2.785
   70        1.006   1.379   0.369   2.754
   71        1.006   1.391   0.377   2.774
   72        1.003   1.374   0.369   2.746
   73        1.005   1.382   0.371   2.759
   74        1.002   1.365   0.365   2.732
   75        1.005   1.390   0.376   2.772
   76        1.003   1.377   0.371   2.751
   77        1.004   1.379   0.372   2.754
   78        1.003   1.370   0.367   2.740
   79        1.010   1.415   0.389   2.815
   80        1.005   1.392   0.379   2.776
   81        1.004   1.374   0.368   2.747
   82        1.006   1.394   0.379   2.779
   83        0.998   1.350   0.358   2.706
   84        1.011   1.415   0.387   2.814
   85        1.010   1.413   0.385   2.808
   86        1.010   1.412   0.388   2.809
   87        1.006   1.394   0.378   2.778
   88        1.003   1.377   0.371   2.751
   89        1.004   1.378   0.370   2.752
   90        1.007   1.396   0.378   2.780
   91        1.006   1.393   0.377   2.775
   92        1.003   1.367   0.365   2.735
   93        1.005   1.385   0.374   2.765
   94        1.014   1.411   0.394   2.819
   95        1.010   1.373   0.377   2.760
   96        1.006   1.380   0.370   2.755
   97        0.999   1.308   0.349   2.656
   98        1.008   1.252   0.374   2.634
   99        1.009   1.405   0.385   2.799
  100        1.007   1.391   0.379   2.777
  101        1.017   1.388   0.374   2.779
  102        1.005   1.382   0.372   2.759
  103        1.006   1.388   0.375   2.768
  104        1.012   1.423   0.391   2.826
  105        1.005   1.386   0.375   2.766
  106        1.006   1.385   0.372   2.763
  107        1.009   1.400   0.382   2.790
  108        1.004   1.379   0.371   2.755
  109        1.016   1.409   0.391   2.816
  110        1.004   1.378   0.379   2.761
  111        1.004   1.379   0.371   2.754
  112        1.006   1.364   0.375   2.745
  113        0.996   1.298   0.346   2.640
  114        1.010   1.398   0.378   2.786
  115        1.005   1.376   0.372   2.753
  116        1.018   1.367   0.376   2.761
  117        1.008   1.406   0.384   2.799
  118        1.007   1.397   0.380   2.784
  119        1.010   1.399   0.380   2.790
  120        1.007   1.396   0.379   2.782
  121        1.004   1.377   0.369   2.751
  122        1.009   1.407   0.383   2.800
  123        1.006   1.392   0.378   2.776
  124        1.002   1.369   0.367   2.737
  125        1.004   1.384   0.374   2.762
  126        1.003   1.375   0.370   2.748
  127        1.006   1.390   0.376   2.772
  128        1.003   1.373   0.372   2.747
  129        1.008   1.400   0.380   2.788
  130        1.005   1.382   0.373   2.759
  131        1.006   1.380   0.372   2.759
  132        1.005   1.381   0.372   2.758
  133        1.006   1.385   0.373   2.764
  134        1.009   1.400   0.381   2.789
  135        1.004   1.379   0.372   2.756
  136        1.004   1.374   0.369   2.747
  137        1.011   1.414   0.386   2.811
  138        1.004   1.387   0.376   2.768
  139        1.009   1.408   0.384   2.801
  140        1.002   1.372   0.369   2.743
  141        1.008   1.404   0.382   2.794
  142        1.001   1.366   0.366   2.733
  143        1.002   1.371   0.368   2.741
  144        1.008   1.404   0.382   2.795
  145        1.006   1.384   0.373   2.762
  146        1.009   1.406   0.383   2.798
  147        1.006   1.384   0.374   2.764
  148        1.000   1.357   0.360   2.718
  149        1.004   1.378   0.370   2.752
  150        1.003   1.381   0.373   2.758
  151        1.240   2.452   0.000   3.692
  152        1.240   2.448   0.000   3.688
  153        1.240   2.446   0.000   3.685
  154        1.239   2.462   0.000   3.701
  155        1.240   2.448   0.000   3.688
  156        1.240   2.449   0.000   3.689
  157        1.239   2.457   0.000   3.696
  158        1.240   2.447   0.000   3.687
  159        1.240   2.457   0.000   3.697
  160        1.240   2.444   0.000   3.684
  161        1.240   2.455   0.000   3.695
  162        1.239   2.453   0.000   3.692
  163        1.240   2.457   0.000   3.697
  164        1.240   2.444   0.000   3.684
  165        1.240   2.454   0.000   3.694
  166        1.241   2.450   0.000   3.691
  167        1.239   2.453   0.000   3.693
  168        1.240   2.448   0.000   3.689
  169        1.242   2.439   0.000   3.681
  170        1.248   2.448   0.000   3.696
  171        1.241   2.448   0.000   3.689
  172        1.242   2.441   0.000   3.683
  173        1.256   2.416   0.000   3.671
  174        1.243   2.458   0.000   3.701
  175        1.240   2.454   0.000   3.693
  176        1.246   2.447   0.000   3.693
  177        1.241   2.442   0.000   3.683
  178        1.240   2.454   0.000   3.694
  179        1.240   2.458   0.000   3.698
  180        1.240   2.455   0.000   3.695
  181        1.241   2.446   0.000   3.687
  182        1.240   2.446   0.000   3.687
  183        1.240   2.448   0.000   3.688
  184        1.241   2.445   0.000   3.686
  185        1.253   2.407   0.000   3.660
  186        1.242   2.433   0.000   3.674
  187        1.243   2.441   0.000   3.684
  188        1.260   2.403   0.000   3.663
  189        1.242   2.460   0.000   3.702
  190        1.239   2.459   0.000   3.698
  191        1.246   2.436   0.000   3.682
  192        1.240   2.452   0.000   3.692
  193        1.240   2.453   0.000   3.692
  194        1.240   2.459   0.000   3.699
  195        1.240   2.451   0.000   3.691
  196        1.240   2.454   0.000   3.694
  197        1.241   2.452   0.000   3.693
  198        1.240   2.441   0.000   3.682
  199        1.240   2.449   0.000   3.689
  200        1.239   2.446   0.000   3.685
  201        1.240   2.450   0.000   3.689
  202        1.242   2.440   0.000   3.682
  203        1.242   2.435   0.000   3.676
  204        1.241   2.458   0.000   3.700
  205        1.240   2.448   0.000   3.688
  206        1.243   2.458   0.000   3.702
  207        1.240   2.445   0.000   3.686
  208        1.240   2.441   0.000   3.682
  209        1.241   2.453   0.000   3.694
  210        1.240   2.453   0.000   3.692
  211        1.240   2.450   0.000   3.690
  212        1.240   2.445   0.000   3.684
  213        1.239   2.457   0.000   3.696
  214        1.240   2.442   0.000   3.683
  215        1.240   2.457   0.000   3.698
  216        1.239   2.464   0.000   3.704
  217        1.240   2.455   0.000   3.695
  218        1.241   2.440   0.000   3.681
  219        1.240   2.445   0.000   3.685
  220        1.240   2.444   0.000   3.684
  221        1.240   2.454   0.000   3.694
  222        1.240   2.445   0.000   3.685
  223        1.239   2.458   0.000   3.697
  224        1.241   2.453   0.000   3.693
  225        1.240   2.458   0.000   3.698
  226        1.243   2.432   0.000   3.675
  227        1.240   2.437   0.000   3.677
  228        1.240   2.443   0.000   3.683
  229        1.243   2.468   0.000   3.711
  230        1.240   2.436   0.000   3.677
  231        1.240   2.447   0.000   3.687
  232        1.241   2.457   0.000   3.698
  233        1.241   2.456   0.000   3.697
  234        1.240   2.457   0.000   3.697
  235        1.240   2.453   0.000   3.693
  236        1.241   2.435   0.000   3.676
  237        1.240   2.452   0.000   3.692
  238        1.240   2.450   0.000   3.690
  239        1.240   2.449   0.000   3.688
  240        1.240   2.447   0.000   3.687
  241        1.239   2.457   0.000   3.696
  242        1.240   2.445   0.000   3.685
  243        1.240   2.447   0.000   3.688
  244        1.262   2.412   0.000   3.674
  245        1.246   2.434   0.000   3.680
  246        1.240   2.447   0.000   3.688
  247        1.252   2.417   0.000   3.669
  248        1.248   2.450   0.000   3.698
  249        1.240   2.459   0.000   3.699
  250        1.242   2.458   0.000   3.700
  251        1.254   2.409   0.000   3.664
  252        1.240   2.450   0.000   3.689
  253        1.239   2.463   0.000   3.702
  254        1.241   2.439   0.000   3.680
  255        1.240   2.450   0.000   3.689
  256        1.243   2.441   0.000   3.684
  257        1.240   2.447   0.000   3.687
  258        1.240   2.449   0.000   3.688
  259        1.259   2.408   0.000   3.667
  260        1.244   2.448   0.000   3.692
  261        1.240   2.440   0.000   3.680
  262        1.249   2.432   0.000   3.681
  263        1.248   2.433   0.000   3.681
  264        1.241   2.453   0.000   3.693
  265        1.247   2.466   0.000   3.713
  266        1.251   2.407   0.000   3.658
  267        1.240   2.452   0.000   3.692
  268        1.241   2.458   0.000   3.700
  269        1.240   2.447   0.000   3.687
  270        1.240   2.459   0.000   3.698
  271        1.241   2.449   0.000   3.690
  272        1.240   2.446   0.000   3.687
  273        1.240   2.450   0.000   3.690
  274        1.243   2.445   0.000   3.688
  275        1.240   2.445   0.000   3.685
  276        1.240   2.440   0.000   3.680
  277        1.239   2.441   0.000   3.681
  278        1.240   2.451   0.000   3.691
  279        1.240   2.451   0.000   3.691
  280        1.243   2.448   0.000   3.691
  281        1.241   2.445   0.000   3.686
  282        1.240   2.449   0.000   3.689
  283        1.241   2.455   0.000   3.696
  284        1.241   2.439   0.000   3.680
  285        1.239   2.457   0.000   3.696
  286        1.241   2.447   0.000   3.688
  287        1.240   2.446   0.000   3.686
  288        1.240   2.448   0.000   3.688
  289        1.240   2.457   0.000   3.697
  290        1.240   2.456   0.000   3.695
  291        1.239   2.455   0.000   3.694
  292        1.240   2.449   0.000   3.689
  293        1.239   2.455   0.000   3.694
  294        1.240   2.447   0.000   3.687
  295        1.240   2.437   0.000   3.678
  296        1.240   2.452   0.000   3.692
  297        1.240   2.450   0.000   3.690
  298        1.241   2.440   0.000   3.681
  299        1.240   2.444   0.000   3.685
  300        1.239   2.462   0.000   3.701
--------------------------------------------------
tot        337.317 574.749  56.322 968.388



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000   0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1394: real time      0.1401
    FORLOC:  cpu time      0.0571: real time      0.0574
    FORNL :  cpu time      1.8179: real time      1.8291
    FORCOR:  cpu time      1.2055: real time      1.2092
    FORHAR:  cpu time      0.0703: real time      0.0705
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0001: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.48217865 eV

  energy  without entropy=    -1808.48217766  energy(sigma->0) =    -1808.48217815
 
 d Force = 0.1265583E+00[ 0.129E-02, 0.252E+00]  d Energy = 0.1276454E+00-0.109E-02
 d Force =-0.1508258E+01[-0.188E+01,-0.113E+01]  d Ewald  =-0.1508389E+01 0.131E-03


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


    POTLOK:  cpu time      1.1550: real time      1.1592


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.918053    0.473713
  FORCE total and by dimension    8.204957    1.857455
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0645: real time      0.0701
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135902.95 KBytes
  max/ min on nodes  :       6980.73       4309.89

    ORTHCH:  cpu time      0.7262: real time      0.7482
     LOOP+:  cpu time     41.0654: real time     41.3479


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


    POTLOK:  cpu time      0.1608: real time      0.1782
    SETDIJ:  cpu time      1.0306: real time      1.0337
     EDDAV:  cpu time      5.9751: real time      6.0163
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1383: real time      0.1390
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.3087: real time      7.3712

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1061356E+01  (-0.5826080E+02)
 number of electron    1199.9999980 magnetization       0.0000001
 augmentation part      -31.8634418 magnetization      -0.0000745

  free energy =  -0.180954349530E+04  energy without entropy=  -0.180954349524E+04


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




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


    POTLOK:  cpu time      0.1494: real time      0.1503
    SETDIJ:  cpu time      1.0051: real time      1.0081
    EDDIAG:  cpu time      0.7474: real time      0.7523
  RMM-DIIS:  cpu time      3.4757: real time      3.5007
    ORTHCH:  cpu time      0.1579: real time      0.1591
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1365: real time      0.1372
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6756: real time      5.7112

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7076485E+00  (-0.9398696E+00)
 number of electron    1199.9999980 magnetization       0.0000000
 augmentation part      -31.8307325 magnetization       0.0000564

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0055
  1.0055

  free energy =  -0.181025114377E+04  energy without entropy=  -0.181025114376E+04


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




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


    POTLOK:  cpu time      0.1700: real time      0.1710
    SETDIJ:  cpu time      1.0039: real time      1.0095
    EDDIAG:  cpu time      0.7617: real time      0.7672
  RMM-DIIS:  cpu time      3.6144: real time      3.6408
    ORTHCH:  cpu time      0.1568: real time      0.1578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1381: real time      0.1391
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8488: real time      5.8893

 eigenvalue-minimisations  :  3529
 total energy-change (2. order) :-0.4986545E-01  (-0.1259978E+00)
 number of electron    1199.9999980 magnetization       0.0000000
 augmentation part      -31.8292951 magnetization       0.0001345

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1874
  1.1874  1.1874

  free energy =  -0.181030100922E+04  energy without entropy=  -0.181030100922E+04


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




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


    POTLOK:  cpu time      0.1484: real time      0.1494
    SETDIJ:  cpu time      1.0089: real time      1.0127
    EDDIAG:  cpu time      0.7753: real time      0.7805
  RMM-DIIS:  cpu time      3.4537: real time      3.4787
    ORTHCH:  cpu time      0.1568: real time      0.1578
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1367: real time      0.1375
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6835: real time      5.7202

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) : 0.3281859E-01  (-0.1838172E-01)
 number of electron    1199.9999980 magnetization       0.0000000
 augmentation part      -31.8713955 magnetization       0.0001314

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4392
  2.0094  0.9090  1.3991

  free energy =  -0.181026819063E+04  energy without entropy=  -0.181026819063E+04


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




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


    POTLOK:  cpu time      0.1493: real time      0.1503
    SETDIJ:  cpu time      0.9963: real time      0.9992
    EDDIAG:  cpu time      0.7470: real time      0.7522
  RMM-DIIS:  cpu time      3.5200: real time      3.5451
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1380: real time      0.1387
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7110: real time      5.7471

 eigenvalue-minimisations  :  3421
 total energy-change (2. order) : 0.2156767E-02  (-0.6435475E-02)
 number of electron    1199.9999980 magnetization       0.0000000
 augmentation part      -31.8909187 magnetization       0.0001109

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4392
  1.9913  0.8775  1.4440  1.4440

  free energy =  -0.181026603387E+04  energy without entropy=  -0.181026603387E+04


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




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


    POTLOK:  cpu time      0.1594: real time      0.1643
    SETDIJ:  cpu time      1.0020: real time      1.0051
    EDDIAG:  cpu time      0.7423: real time      0.7474
  RMM-DIIS:  cpu time      3.8592: real time      3.8907
    ORTHCH:  cpu time      0.1574: real time      0.1584
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1361: real time      0.1368
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.0602: real time      6.1066

 eigenvalue-minimisations  :  3739
 total energy-change (2. order) :-0.1165817E-02  (-0.1639338E-02)
 number of electron    1199.9999980 magnetization       0.0000000
 augmentation part      -31.8761809 magnetization       0.0000493

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  2.4010  1.5110  1.5110  0.9065  0.7355

  free energy =  -0.181026719968E+04  energy without entropy=  -0.181026719968E+04


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




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


    POTLOK:  cpu time      0.1491: real time      0.1502
    SETDIJ:  cpu time      1.0025: real time      1.0056
    EDDIAG:  cpu time      0.8269: real time      0.8320
  RMM-DIIS:  cpu time      3.6125: real time      3.6443
    ORTHCH:  cpu time      0.1570: real time      0.1578
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.7486: real time      5.7905

 eigenvalue-minimisations  :  3489
 total energy-change (2. order) :-0.1671045E-03  (-0.1909446E-03)
 number of electron    1199.9999980 magnetization       0.0000000
 augmentation part      -31.8761809 magnetization       0.0000493

  free energy =  -0.181026736679E+04  energy without entropy=  -0.181026736679E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.383   0.372   2.761
    2        1.004   1.371   0.366   2.742
    3        1.004   1.377   0.370   2.750
    4        1.008   1.401   0.381   2.789
    5        1.004   1.377   0.370   2.751
    6        1.007   1.398   0.379   2.784
    7        1.009   1.406   0.384   2.798
    8        1.004   1.376   0.369   2.748
    9        1.008   1.407   0.384   2.799
   10        1.007   1.398   0.380   2.785
   11        1.002   1.368   0.366   2.736
   12        1.002   1.362   0.362   2.725
   13        1.010   1.403   0.381   2.794
   14        1.004   1.378   0.370   2.752
   15        1.003   1.374   0.368   2.746
   16        1.013   1.418   0.395   2.825
   17        1.006   1.385   0.373   2.763
   18        1.007   1.395   0.378   2.779
   19        1.057   1.436   0.414   2.906
   20        1.005   1.383   0.382   2.770
   21        1.004   1.376   0.370   2.750
   22        1.024   1.377   0.378   2.779
   23        1.024   1.419   0.390   2.833
   24        1.002   1.365   0.366   2.732
   25        1.014   1.427   0.395   2.835
   26        0.999   1.319   0.352   2.670
   27        1.005   1.384   0.373   2.762
   28        1.007   1.393   0.377   2.777
   29        1.001   1.356   0.361   2.717
   30        1.004   1.377   0.369   2.751
   31        1.011   1.368   0.372   2.750
   32        1.006   1.391   0.376   2.773
   33        1.008   1.404   0.382   2.794
   34        1.041   1.460   0.444   2.945
   35        0.998   1.348   0.361   2.707
   36        1.008   1.384   0.372   2.764
   37        1.045   1.396   0.398   2.839
   38        1.025   1.405   0.383   2.813
   39        1.006   1.397   0.381   2.784
   40        1.014   1.415   0.388   2.817
   41        1.012   1.402   0.381   2.794
   42        1.009   1.408   0.384   2.800
   43        1.012   1.411   0.385   2.808
   44        1.005   1.382   0.372   2.760
   45        1.009   1.413   0.387   2.809
   46        1.005   1.380   0.371   2.756
   47        1.002   1.366   0.366   2.735
   48        1.005   1.383   0.373   2.761
   49        1.013   1.390   0.381   2.784
   50        1.005   1.387   0.375   2.767
   51        1.006   1.387   0.374   2.768
   52        1.003   1.372   0.377   2.753
   53        1.007   1.393   0.377   2.777
   54        1.007   1.389   0.375   2.770
   55        1.008   1.397   0.381   2.786
   56        1.000   1.333   0.356   2.689
   57        1.006   1.389   0.375   2.770
   58        1.007   1.400   0.381   2.789
   59        1.007   1.397   0.379   2.783
   60        1.004   1.383   0.373   2.760
   61        1.005   1.382   0.372   2.759
   62        1.006   1.392   0.377   2.775
   63        1.003   1.374   0.368   2.746
   64        1.013   1.420   0.390   2.822
   65        1.009   1.411   0.385   2.805
   66        1.004   1.374   0.368   2.746
   67        1.005   1.381   0.371   2.757
   68        1.003   1.370   0.367   2.740
   69        1.008   1.401   0.381   2.790
   70        1.010   1.403   0.380   2.793
   71        1.005   1.389   0.376   2.770
   72        1.004   1.377   0.370   2.751
   73        1.006   1.385   0.372   2.763
   74        1.003   1.369   0.367   2.739
   75        1.006   1.397   0.380   2.783
   76        1.003   1.383   0.374   2.760
   77        1.006   1.393   0.378   2.776
   78        1.005   1.383   0.372   2.760
   79        1.010   1.414   0.389   2.812
   80        1.002   1.378   0.373   2.754
   81        1.005   1.381   0.371   2.757
   82        1.007   1.393   0.378   2.779
   83        1.000   1.356   0.361   2.717
   84        1.010   1.408   0.384   2.802
   85        1.006   1.392   0.376   2.775
   86        1.007   1.389   0.376   2.772
   87        1.007   1.393   0.377   2.777
   88        1.003   1.375   0.369   2.747
   89        1.004   1.380   0.371   2.755
   90        1.008   1.405   0.383   2.795
   91        1.005   1.389   0.375   2.769
   92        1.004   1.377   0.370   2.751
   93        1.007   1.399   0.380   2.786
   94        1.013   1.413   0.395   2.821
   95        1.010   1.383   0.382   2.775
   96        1.007   1.390   0.375   2.772
   97        1.001   1.321   0.356   2.678
   98        1.014   1.273   0.386   2.673
   99        1.005   1.387   0.377   2.769
  100        1.005   1.377   0.372   2.754
  101        1.018   1.388   0.380   2.786
  102        1.007   1.393   0.377   2.776
  103        1.006   1.389   0.375   2.770
  104        1.008   1.398   0.380   2.786
  105        1.007   1.396   0.379   2.782
  106        1.004   1.373   0.368   2.744
  107        1.009   1.405   0.384   2.797
  108        1.003   1.368   0.365   2.737
  109        1.011   1.390   0.381   2.782
  110        1.007   1.399   0.389   2.796
  111        1.004   1.377   0.369   2.750
  112        1.002   1.352   0.369   2.723
  113        1.003   1.339   0.366   2.707
  114        1.007   1.386   0.373   2.767
  115        1.006   1.392   0.379   2.777
  116        1.011   1.346   0.364   2.721
  117        1.009   1.408   0.384   2.800
  118        1.008   1.400   0.381   2.789
  119        1.010   1.408   0.384   2.802
  120        1.009   1.407   0.384   2.799
  121        1.005   1.384   0.372   2.761
  122        1.009   1.408   0.385   2.802
  123        1.005   1.387   0.375   2.767
  124        1.004   1.377   0.370   2.751
  125        1.006   1.394   0.379   2.779
  126        1.004   1.375   0.369   2.748
  127        1.008   1.404   0.383   2.795
  128        1.005   1.382   0.374   2.760
  129        1.006   1.385   0.373   2.765
  130        1.004   1.381   0.372   2.757
  131        1.007   1.388   0.376   2.771
  132        1.003   1.368   0.365   2.736
  133        1.006   1.390   0.376   2.771
  134        1.009   1.403   0.382   2.794
  135        1.004   1.382   0.373   2.760
  136        1.003   1.369   0.366   2.737
  137        1.009   1.408   0.383   2.801
  138        1.004   1.386   0.375   2.766
  139        1.006   1.392   0.377   2.774
  140        0.999   1.351   0.359   2.709
  141        1.010   1.416   0.388   2.814
  142        1.006   1.394   0.378   2.779
  143        1.003   1.367   0.366   2.735
  144        1.009   1.408   0.384   2.800
  145        1.005   1.384   0.372   2.762
  146        1.013   1.431   0.395   2.839
  147        1.004   1.381   0.372   2.757
  148        1.001   1.359   0.361   2.720
  149        1.008   1.405   0.383   2.795
  150        1.004   1.387   0.376   2.767
  151        1.239   2.452   0.000   3.692
  152        1.240   2.456   0.000   3.696
  153        1.240   2.447   0.000   3.686
  154        1.239   2.459   0.000   3.699
  155        1.240   2.446   0.000   3.685
  156        1.240   2.445   0.000   3.685
  157        1.239   2.456   0.000   3.696
  158        1.240   2.440   0.000   3.680
  159        1.240   2.455   0.000   3.695
  160        1.240   2.448   0.000   3.688
  161        1.239   2.460   0.000   3.699
  162        1.239   2.449   0.000   3.689
  163        1.240   2.449   0.000   3.689
  164        1.239   2.452   0.000   3.691
  165        1.239   2.453   0.000   3.693
  166        1.240   2.458   0.000   3.698
  167        1.239   2.459   0.000   3.698
  168        1.240   2.449   0.000   3.689
  169        1.242   2.442   0.000   3.684
  170        1.245   2.472   0.000   3.717
  171        1.240   2.447   0.000   3.688
  172        1.241   2.440   0.000   3.681
  173        1.254   2.408   0.000   3.662
  174        1.241   2.463   0.000   3.704
  175        1.240   2.450   0.000   3.690
  176        1.244   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.240   2.449   0.000   3.689
  179        1.239   2.455   0.000   3.695
  180        1.239   2.456   0.000   3.695
  181        1.241   2.445   0.000   3.686
  182        1.239   2.451   0.000   3.690
  183        1.240   2.451   0.000   3.691
  184        1.240   2.451   0.000   3.692
  185        1.249   2.427   0.000   3.675
  186        1.241   2.433   0.000   3.674
  187        1.242   2.438   0.000   3.680
  188        1.257   2.398   0.000   3.655
  189        1.241   2.465   0.000   3.706
  190        1.239   2.459   0.000   3.698
  191        1.245   2.433   0.000   3.678
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.691
  194        1.240   2.458   0.000   3.697
  195        1.239   2.455   0.000   3.695
  196        1.240   2.449   0.000   3.688
  197        1.240   2.453   0.000   3.693
  198        1.240   2.443   0.000   3.683
  199        1.240   2.451   0.000   3.691
  200        1.239   2.457   0.000   3.697
  201        1.240   2.448   0.000   3.689
  202        1.241   2.450   0.000   3.691
  203        1.240   2.445   0.000   3.685
  204        1.241   2.447   0.000   3.688
  205        1.240   2.451   0.000   3.691
  206        1.244   2.453   0.000   3.697
  207        1.240   2.441   0.000   3.681
  208        1.239   2.452   0.000   3.692
  209        1.240   2.451   0.000   3.691
  210        1.239   2.460   0.000   3.699
  211        1.239   2.444   0.000   3.684
  212        1.240   2.444   0.000   3.683
  213        1.239   2.454   0.000   3.694
  214        1.240   2.455   0.000   3.695
  215        1.240   2.458   0.000   3.698
  216        1.239   2.458   0.000   3.697
  217        1.240   2.455   0.000   3.695
  218        1.240   2.449   0.000   3.689
  219        1.240   2.448   0.000   3.688
  220        1.240   2.448   0.000   3.688
  221        1.239   2.455   0.000   3.694
  222        1.240   2.448   0.000   3.688
  223        1.239   2.452   0.000   3.691
  224        1.240   2.456   0.000   3.696
  225        1.239   2.452   0.000   3.692
  226        1.242   2.444   0.000   3.686
  227        1.240   2.446   0.000   3.686
  228        1.240   2.448   0.000   3.688
  229        1.243   2.461   0.000   3.704
  230        1.240   2.444   0.000   3.684
  231        1.240   2.446   0.000   3.685
  232        1.241   2.452   0.000   3.693
  233        1.240   2.452   0.000   3.692
  234        1.239   2.459   0.000   3.698
  235        1.240   2.462   0.000   3.701
  236        1.240   2.441   0.000   3.681
  237        1.239   2.451   0.000   3.690
  238        1.240   2.452   0.000   3.692
  239        1.240   2.448   0.000   3.688
  240        1.240   2.452   0.000   3.692
  241        1.239   2.456   0.000   3.695
  242        1.240   2.446   0.000   3.686
  243        1.240   2.453   0.000   3.693
  244        1.258   2.431   0.000   3.688
  245        1.245   2.445   0.000   3.689
  246        1.240   2.446   0.000   3.686
  247        1.251   2.419   0.000   3.670
  248        1.248   2.456   0.000   3.704
  249        1.240   2.457   0.000   3.697
  250        1.241   2.452   0.000   3.693
  251        1.253   2.403   0.000   3.656
  252        1.240   2.450   0.000   3.690
  253        1.239   2.460   0.000   3.699
  254        1.241   2.440   0.000   3.680
  255        1.239   2.453   0.000   3.692
  256        1.242   2.447   0.000   3.690
  257        1.240   2.445   0.000   3.685
  258        1.239   2.455   0.000   3.695
  259        1.257   2.408   0.000   3.665
  260        1.244   2.448   0.000   3.692
  261        1.240   2.445   0.000   3.685
  262        1.245   2.451   0.000   3.696
  263        1.248   2.434   0.000   3.682
  264        1.240   2.450   0.000   3.691
  265        1.245   2.453   0.000   3.698
  266        1.251   2.403   0.000   3.653
  267        1.239   2.451   0.000   3.691
  268        1.241   2.458   0.000   3.699
  269        1.240   2.450   0.000   3.690
  270        1.239   2.459   0.000   3.698
  271        1.240   2.449   0.000   3.689
  272        1.240   2.448   0.000   3.687
  273        1.239   2.457   0.000   3.696
  274        1.242   2.448   0.000   3.690
  275        1.240   2.453   0.000   3.693
  276        1.240   2.446   0.000   3.685
  277        1.239   2.451   0.000   3.691
  278        1.240   2.455   0.000   3.694
  279        1.240   2.453   0.000   3.693
  280        1.242   2.453   0.000   3.695
  281        1.240   2.449   0.000   3.689
  282        1.240   2.446   0.000   3.686
  283        1.240   2.456   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.454   0.000   3.693
  286        1.240   2.451   0.000   3.690
  287        1.240   2.446   0.000   3.686
  288        1.239   2.452   0.000   3.692
  289        1.240   2.458   0.000   3.698
  290        1.240   2.453   0.000   3.692
  291        1.239   2.455   0.000   3.695
  292        1.239   2.454   0.000   3.693
  293        1.239   2.455   0.000   3.695
  294        1.239   2.455   0.000   3.694
  295        1.240   2.448   0.000   3.687
  296        1.240   2.447   0.000   3.686
  297        1.240   2.448   0.000   3.688
  298        1.240   2.446   0.000   3.686
  299        1.240   2.448   0.000   3.688
  300        1.239   2.454   0.000   3.693
--------------------------------------------------
tot        337.254 575.353  56.465 969.072



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000  -0.000  -0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000  -0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100       -0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000   0.000   0.000
  130       -0.000   0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140       -0.000   0.000  -0.000   0.000
  141        0.000   0.000   0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1331: real time      0.1338
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8638: real time      1.8803
    FORCOR:  cpu time      1.1993: real time      1.2029
    FORHAR:  cpu time      0.0712: real time      0.0714
    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  =     -1810.26736679 eV

  energy  without entropy=    -1810.26736679  energy(sigma->0) =    -1810.26736679
 
 d Force = 0.1766736E+01[ 0.226E+00, 0.331E+01]  d Energy = 0.1785188E+01-0.185E-01
 d Force =-0.5297253E+01[-0.874E+01,-0.186E+01]  d Ewald  =-0.5297867E+01 0.614E-03


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


    POTLOK:  cpu time      1.1568: real time      1.1606


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.463908    0.293641
  FORCE total and by dimension    5.086009    1.449057
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -1.785188  1 .order   -1.766736   -3.307581   -0.225892
  (g-gl).g = 0.314E+01      g.g   = 0.325E+01  gl.gl    = 0.482E+01
 g(Force)  = 0.325E+01   g(Stress)= 0.000E+00 ortho     = 0.510E-02
 gamma     =   0.65193
 trial     =   1.01738
 opt step  =   1.08919  (harmonic =   1.09195) maximal distance =0.05871978
 next E    = -1810.275346   (d E  =  -1.79317)


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


    WAVPRE:  cpu time      0.0625: real time      0.0961
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135908.43 KBytes
  max/ min on nodes  :       6979.52       4309.77

    ORTHCH:  cpu time      0.7219: real time      0.7264
     LOOP+:  cpu time     47.3657: real time     47.7325


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


    POTLOK:  cpu time      0.1475: real time      0.1485
    SETDIJ:  cpu time      0.9960: real time      0.9988
     EDDAV:  cpu time      7.1467: real time      7.1984
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1396: real time      0.1403
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      8.4337: real time      8.4899

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.5427860E-02  (-0.2924152E+00)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.8748925 magnetization       0.0000058

  free energy =  -0.181027262754E+04  energy without entropy=  -0.181027262754E+04


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




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


    POTLOK:  cpu time      0.1606: real time      0.1621
    SETDIJ:  cpu time      1.0103: real time      1.0131
    EDDIAG:  cpu time      0.7527: real time      0.7573
  RMM-DIIS:  cpu time      3.4557: real time      3.4877
    ORTHCH:  cpu time      0.1566: real time      0.1576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1360: real time      0.1368
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6756: real time      5.7182

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3478175E-02  (-0.4658205E-02)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.8770848 magnetization       0.0000099

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0095
  1.0095

  free energy =  -0.181027610572E+04  energy without entropy=  -0.181027610572E+04


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




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


    POTLOK:  cpu time      0.2074: real time      0.2097
    SETDIJ:  cpu time      0.9972: real time      0.9996
    EDDIAG:  cpu time      0.7524: real time      0.7571
  RMM-DIIS:  cpu time      3.6434: real time      3.6689
    ORTHCH:  cpu time      0.1592: real time      0.1601
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1399: real time      0.1407
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.9030: real time      5.9396

 eigenvalue-minimisations  :  3567
 total energy-change (2. order) :-0.2960887E-03  (-0.6702560E-03)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.8777481 magnetization       0.0000027

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1999
  1.1999  1.1999

  free energy =  -0.181027640181E+04  energy without entropy=  -0.181027640181E+04


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




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


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0072: real time      1.0097
    EDDIAG:  cpu time      0.7397: real time      0.7443
  RMM-DIIS:  cpu time      3.1507: real time      3.1758
    ORTHCH:  cpu time      0.1630: real time      0.1640
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.2092: real time      5.2432

 eigenvalue-minimisations  :  3047
 total energy-change (2. order) : 0.1568989E-03  (-0.1003528E-03)
 number of electron    1199.9999979 magnetization       0.0000000
 augmentation part      -31.8777481 magnetization       0.0000027

  free energy =  -0.181027624491E+04  energy without entropy=  -0.181027624491E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.385   0.373   2.764
    2        1.004   1.371   0.366   2.740
    3        1.004   1.376   0.370   2.750
    4        1.008   1.401   0.381   2.790
    5        1.004   1.375   0.369   2.749
    6        1.007   1.396   0.378   2.782
    7        1.009   1.406   0.384   2.798
    8        1.004   1.374   0.368   2.746
    9        1.008   1.406   0.384   2.798
   10        1.007   1.398   0.380   2.786
   11        1.002   1.367   0.365   2.735
   12        1.002   1.362   0.363   2.727
   13        1.010   1.405   0.382   2.796
   14        1.004   1.380   0.371   2.755
   15        1.003   1.374   0.368   2.746
   16        1.013   1.418   0.395   2.826
   17        1.006   1.386   0.373   2.765
   18        1.007   1.395   0.378   2.780
   19        1.058   1.440   0.416   2.913
   20        1.005   1.383   0.382   2.769
   21        1.004   1.375   0.369   2.749
   22        1.024   1.377   0.378   2.778
   23        1.024   1.420   0.391   2.834
   24        1.002   1.363   0.365   2.730
   25        1.013   1.426   0.394   2.833
   26        0.999   1.320   0.352   2.672
   27        1.005   1.383   0.372   2.761
   28        1.007   1.393   0.377   2.777
   29        1.001   1.357   0.361   2.718
   30        1.004   1.377   0.369   2.750
   31        1.011   1.367   0.372   2.750
   32        1.006   1.391   0.376   2.774
   33        1.008   1.405   0.382   2.795
   34        1.042   1.464   0.445   2.951
   35        0.998   1.348   0.361   2.707
   36        1.008   1.382   0.371   2.761
   37        1.046   1.401   0.401   2.848
   38        1.025   1.404   0.383   2.812
   39        1.006   1.396   0.381   2.784
   40        1.014   1.416   0.389   2.818
   41        1.012   1.404   0.382   2.797
   42        1.009   1.407   0.384   2.800
   43        1.011   1.409   0.384   2.805
   44        1.005   1.382   0.372   2.759
   45        1.009   1.416   0.388   2.813
   46        1.005   1.379   0.370   2.754
   47        1.002   1.366   0.366   2.735
   48        1.005   1.383   0.373   2.760
   49        1.013   1.389   0.381   2.783
   50        1.006   1.387   0.375   2.767
   51        1.006   1.388   0.374   2.768
   52        1.002   1.371   0.376   2.750
   53        1.007   1.393   0.377   2.776
   54        1.007   1.389   0.375   2.771
   55        1.008   1.399   0.382   2.789
   56        1.000   1.332   0.356   2.689
   57        1.006   1.389   0.375   2.770
   58        1.008   1.402   0.382   2.792
   59        1.007   1.398   0.379   2.784
   60        1.005   1.385   0.374   2.764
   61        1.005   1.382   0.372   2.759
   62        1.006   1.391   0.377   2.774
   63        1.003   1.374   0.368   2.745
   64        1.012   1.420   0.389   2.822
   65        1.009   1.410   0.384   2.803
   66        1.004   1.375   0.368   2.747
   67        1.006   1.381   0.372   2.758
   68        1.003   1.370   0.367   2.740
   69        1.008   1.402   0.381   2.791
   70        1.010   1.405   0.381   2.796
   71        1.005   1.389   0.376   2.770
   72        1.004   1.377   0.370   2.751
   73        1.006   1.385   0.372   2.763
   74        1.003   1.370   0.367   2.740
   75        1.007   1.397   0.380   2.784
   76        1.003   1.383   0.374   2.761
   77        1.006   1.394   0.378   2.778
   78        1.005   1.383   0.373   2.761
   79        1.009   1.414   0.389   2.812
   80        1.002   1.377   0.373   2.752
   81        1.005   1.382   0.371   2.758
   82        1.007   1.393   0.378   2.779
   83        1.000   1.357   0.362   2.718
   84        1.010   1.407   0.384   2.801
   85        1.006   1.391   0.376   2.772
   86        1.007   1.387   0.375   2.769
   87        1.007   1.393   0.377   2.777
   88        1.003   1.375   0.369   2.747
   89        1.004   1.380   0.371   2.755
   90        1.008   1.406   0.383   2.797
   91        1.005   1.389   0.375   2.769
   92        1.005   1.378   0.370   2.753
   93        1.007   1.400   0.381   2.788
   94        1.013   1.413   0.395   2.821
   95        1.010   1.383   0.383   2.776
   96        1.007   1.391   0.375   2.773
   97        1.002   1.322   0.356   2.680
   98        1.015   1.275   0.387   2.677
   99        1.005   1.386   0.376   2.767
  100        1.005   1.376   0.371   2.752
  101        1.019   1.389   0.381   2.788
  102        1.007   1.393   0.377   2.777
  103        1.006   1.389   0.375   2.770
  104        1.008   1.396   0.379   2.783
  105        1.007   1.397   0.379   2.783
  106        1.003   1.372   0.367   2.742
  107        1.009   1.405   0.384   2.797
  108        1.003   1.368   0.365   2.735
  109        1.011   1.388   0.380   2.780
  110        1.008   1.401   0.390   2.799
  111        1.004   1.377   0.369   2.750
  112        1.001   1.351   0.369   2.721
  113        1.003   1.342   0.367   2.712
  114        1.007   1.386   0.372   2.765
  115        1.006   1.393   0.380   2.779
  116        1.011   1.345   0.363   2.718
  117        1.009   1.408   0.384   2.800
  118        1.008   1.401   0.381   2.790
  119        1.010   1.409   0.384   2.803
  120        1.009   1.408   0.384   2.800
  121        1.005   1.384   0.373   2.762
  122        1.009   1.408   0.385   2.802
  123        1.005   1.386   0.374   2.766
  124        1.004   1.378   0.371   2.752
  125        1.006   1.395   0.379   2.780
  126        1.004   1.375   0.369   2.748
  127        1.008   1.405   0.383   2.797
  128        1.005   1.382   0.374   2.761
  129        1.005   1.384   0.373   2.763
  130        1.004   1.381   0.372   2.757
  131        1.007   1.389   0.376   2.773
  132        1.003   1.367   0.365   2.734
  133        1.006   1.390   0.376   2.772
  134        1.009   1.403   0.382   2.794
  135        1.004   1.383   0.373   2.760
  136        1.002   1.369   0.366   2.737
  137        1.009   1.407   0.383   2.800
  138        1.005   1.386   0.375   2.766
  139        1.005   1.390   0.376   2.772
  140        0.999   1.349   0.358   2.706
  141        1.010   1.417   0.388   2.815
  142        1.007   1.396   0.379   2.782
  143        1.003   1.367   0.366   2.735
  144        1.009   1.408   0.384   2.801
  145        1.005   1.384   0.372   2.762
  146        1.013   1.433   0.396   2.842
  147        1.004   1.381   0.372   2.757
  148        1.001   1.359   0.361   2.721
  149        1.008   1.407   0.384   2.799
  150        1.004   1.387   0.376   2.768
  151        1.239   2.452   0.000   3.692
  152        1.240   2.457   0.000   3.696
  153        1.240   2.447   0.000   3.686
  154        1.239   2.459   0.000   3.698
  155        1.240   2.445   0.000   3.685
  156        1.240   2.445   0.000   3.684
  157        1.239   2.456   0.000   3.696
  158        1.240   2.440   0.000   3.680
  159        1.240   2.455   0.000   3.694
  160        1.240   2.448   0.000   3.688
  161        1.239   2.460   0.000   3.699
  162        1.239   2.449   0.000   3.688
  163        1.240   2.449   0.000   3.688
  164        1.239   2.452   0.000   3.691
  165        1.239   2.453   0.000   3.693
  166        1.240   2.458   0.000   3.698
  167        1.239   2.459   0.000   3.698
  168        1.240   2.449   0.000   3.689
  169        1.242   2.442   0.000   3.684
  170        1.245   2.473   0.000   3.719
  171        1.240   2.447   0.000   3.688
  172        1.241   2.440   0.000   3.681
  173        1.254   2.407   0.000   3.661
  174        1.241   2.463   0.000   3.704
  175        1.240   2.450   0.000   3.690
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.682
  178        1.240   2.449   0.000   3.688
  179        1.239   2.455   0.000   3.694
  180        1.239   2.456   0.000   3.695
  181        1.241   2.445   0.000   3.686
  182        1.239   2.451   0.000   3.690
  183        1.240   2.451   0.000   3.691
  184        1.240   2.452   0.000   3.692
  185        1.248   2.428   0.000   3.677
  186        1.241   2.433   0.000   3.674
  187        1.242   2.438   0.000   3.680
  188        1.257   2.398   0.000   3.655
  189        1.241   2.465   0.000   3.707
  190        1.239   2.458   0.000   3.698
  191        1.245   2.433   0.000   3.678
  192        1.240   2.446   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.458   0.000   3.697
  195        1.239   2.456   0.000   3.695
  196        1.240   2.448   0.000   3.688
  197        1.240   2.453   0.000   3.693
  198        1.240   2.443   0.000   3.683
  199        1.240   2.451   0.000   3.691
  200        1.239   2.458   0.000   3.697
  201        1.240   2.448   0.000   3.688
  202        1.240   2.451   0.000   3.691
  203        1.240   2.445   0.000   3.686
  204        1.241   2.447   0.000   3.687
  205        1.240   2.451   0.000   3.691
  206        1.244   2.453   0.000   3.696
  207        1.240   2.440   0.000   3.681
  208        1.239   2.453   0.000   3.692
  209        1.240   2.451   0.000   3.690
  210        1.239   2.460   0.000   3.699
  211        1.239   2.444   0.000   3.683
  212        1.240   2.444   0.000   3.683
  213        1.239   2.454   0.000   3.693
  214        1.240   2.455   0.000   3.695
  215        1.240   2.458   0.000   3.698
  216        1.239   2.457   0.000   3.696
  217        1.240   2.455   0.000   3.695
  218        1.240   2.449   0.000   3.689
  219        1.240   2.448   0.000   3.688
  220        1.240   2.449   0.000   3.688
  221        1.239   2.455   0.000   3.694
  222        1.240   2.448   0.000   3.688
  223        1.239   2.451   0.000   3.691
  224        1.240   2.456   0.000   3.696
  225        1.239   2.452   0.000   3.691
  226        1.242   2.445   0.000   3.687
  227        1.240   2.447   0.000   3.687
  228        1.240   2.448   0.000   3.688
  229        1.243   2.461   0.000   3.703
  230        1.240   2.445   0.000   3.684
  231        1.240   2.445   0.000   3.685
  232        1.241   2.452   0.000   3.693
  233        1.240   2.452   0.000   3.692
  234        1.239   2.459   0.000   3.698
  235        1.240   2.462   0.000   3.702
  236        1.240   2.441   0.000   3.681
  237        1.239   2.451   0.000   3.690
  238        1.239   2.452   0.000   3.692
  239        1.240   2.448   0.000   3.687
  240        1.239   2.453   0.000   3.692
  241        1.239   2.456   0.000   3.695
  242        1.240   2.447   0.000   3.686
  243        1.240   2.453   0.000   3.693
  244        1.257   2.432   0.000   3.690
  245        1.245   2.445   0.000   3.690
  246        1.240   2.445   0.000   3.685
  247        1.251   2.419   0.000   3.670
  248        1.248   2.457   0.000   3.704
  249        1.240   2.457   0.000   3.697
  250        1.241   2.451   0.000   3.692
  251        1.253   2.403   0.000   3.655
  252        1.239   2.450   0.000   3.690
  253        1.239   2.459   0.000   3.698
  254        1.241   2.440   0.000   3.680
  255        1.239   2.453   0.000   3.692
  256        1.242   2.448   0.000   3.690
  257        1.240   2.445   0.000   3.685
  258        1.239   2.456   0.000   3.695
  259        1.257   2.408   0.000   3.665
  260        1.244   2.448   0.000   3.692
  261        1.240   2.445   0.000   3.685
  262        1.245   2.453   0.000   3.697
  263        1.248   2.434   0.000   3.682
  264        1.240   2.450   0.000   3.690
  265        1.245   2.452   0.000   3.697
  266        1.251   2.402   0.000   3.653
  267        1.239   2.451   0.000   3.691
  268        1.241   2.458   0.000   3.699
  269        1.240   2.451   0.000   3.690
  270        1.239   2.458   0.000   3.698
  271        1.240   2.449   0.000   3.689
  272        1.239   2.448   0.000   3.687
  273        1.239   2.457   0.000   3.697
  274        1.242   2.448   0.000   3.690
  275        1.240   2.453   0.000   3.693
  276        1.240   2.446   0.000   3.686
  277        1.239   2.452   0.000   3.691
  278        1.240   2.455   0.000   3.694
  279        1.240   2.453   0.000   3.692
  280        1.242   2.454   0.000   3.695
  281        1.240   2.449   0.000   3.689
  282        1.240   2.446   0.000   3.686
  283        1.240   2.456   0.000   3.696
  284        1.240   2.445   0.000   3.685
  285        1.239   2.454   0.000   3.693
  286        1.240   2.451   0.000   3.690
  287        1.240   2.446   0.000   3.686
  288        1.239   2.453   0.000   3.692
  289        1.240   2.458   0.000   3.698
  290        1.240   2.452   0.000   3.692
  291        1.239   2.455   0.000   3.695
  292        1.239   2.454   0.000   3.694
  293        1.239   2.455   0.000   3.694
  294        1.239   2.455   0.000   3.695
  295        1.239   2.448   0.000   3.688
  296        1.240   2.446   0.000   3.686
  297        1.240   2.448   0.000   3.688
  298        1.240   2.446   0.000   3.686
  299        1.240   2.448   0.000   3.688
  300        1.239   2.453   0.000   3.692
--------------------------------------------------
tot        337.255 575.388  56.478 969.121



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
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   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
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   76        0.000  -0.000   0.000   0.000
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  105        0.000   0.000   0.000   0.000
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  130       -0.000   0.000   0.000   0.000
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  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
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  140       -0.000   0.000  -0.000  -0.000
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  142        0.000  -0.000   0.000  -0.000
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  144        0.000   0.000   0.000   0.000
  145        0.000  -0.000  -0.000   0.000
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  148        0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
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  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
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  172       -0.000   0.000   0.000   0.000
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  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
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  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
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  193        0.000  -0.000   0.000  -0.000
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  201        0.000   0.000   0.000   0.000
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  214        0.000   0.000   0.000   0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1330: real time      0.1336
    FORLOC:  cpu time      0.0695: real time      0.0700
    FORNL :  cpu time      1.8387: real time      1.8516
    FORCOR:  cpu time      1.1909: real time      1.1941
    FORHAR:  cpu time      0.0708: real time      0.0710
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.27624491 eV

  energy  without entropy=    -1810.27624491  energy(sigma->0) =    -1810.27624491
 
 d Force = 0.8641102E-02[ 0.134E-02, 0.159E-01]  d Energy = 0.8878120E-02-0.237E-03
 d Force =-0.6340358E+00[-0.651E+00,-0.617E+00]  d Ewald  =-0.6340344E+00-0.138E-05


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


    POTLOK:  cpu time      1.1626: real time      1.1659


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.664266    0.313189
  FORCE total and by dimension    5.424600    1.643775
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0625: real time      0.0905
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135879.99 KBytes
  max/ min on nodes  :       6982.13       4310.66

    ORTHCH:  cpu time      0.7227: real time      0.7274
     LOOP+:  cpu time     30.5273: real time     30.7533


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


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0104: real time      1.0131
     EDDAV:  cpu time      6.1032: real time      6.6890
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1385: real time      0.1395
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.4037: real time      7.9942

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3083501E+00  (-0.2821493E+02)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8552876 magnetization       0.0001976

  free energy =  -0.181058475194E+04  energy without entropy=  -0.181058475194E+04


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




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


    POTLOK:  cpu time      0.1484: real time      0.1493
    SETDIJ:  cpu time      0.9999: real time      1.0025
    EDDIAG:  cpu time      0.7648: real time      0.7694
  RMM-DIIS:  cpu time      3.4920: real time      3.5291
    ORTHCH:  cpu time      0.1573: real time      0.1582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1398: real time      0.1406
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7060: real time      5.7528

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3549306E+00  (-0.4717398E+00)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8354703 magnetization       0.0001672

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0183
  1.0183

  free energy =  -0.181093968251E+04  energy without entropy=  -0.181093968251E+04


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




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


    POTLOK:  cpu time      0.1562: real time      0.1640
    SETDIJ:  cpu time      1.0004: real time      1.0057
    EDDIAG:  cpu time      0.7467: real time      0.7514
  RMM-DIIS:  cpu time      3.5733: real time      3.5989
    ORTHCH:  cpu time      0.1610: real time      0.1620
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1390: real time      0.1398
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7809: real time      5.8262

 eigenvalue-minimisations  :  3493
 total energy-change (2. order) :-0.2107722E-01  (-0.6302602E-01)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8390174 magnetization      -0.0000046

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2012
  1.2012  1.2012

  free energy =  -0.181096075973E+04  energy without entropy=  -0.181096075973E+04


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




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


    POTLOK:  cpu time      0.1785: real time      0.1794
    SETDIJ:  cpu time      1.0121: real time      1.0150
    EDDIAG:  cpu time      0.7444: real time      0.7491
  RMM-DIIS:  cpu time      3.4850: real time      3.5117
    ORTHCH:  cpu time      0.1596: real time      0.1605
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1526: real time      0.1534
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7359: real time      5.7729

 eigenvalue-minimisations  :  3391
 total energy-change (2. order) : 0.1624144E-01  (-0.9755405E-02)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8644589 magnetization      -0.0000478

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4719
  2.0842  0.9124  1.4192

  free energy =  -0.181094451828E+04  energy without entropy=  -0.181094451828E+04


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




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


    POTLOK:  cpu time      0.1744: real time      0.1755
    SETDIJ:  cpu time      0.9989: real time      1.0017
    EDDIAG:  cpu time      0.7461: real time      0.7507
  RMM-DIIS:  cpu time      3.5054: real time      3.5371
    ORTHCH:  cpu time      0.1568: real time      0.1577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1410: real time      0.1417
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7262: real time      5.7682

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.9935822E-03  (-0.3451122E-02)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8756849 magnetization      -0.0000462

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4635
  0.8790  1.8061  1.8061  1.3630

  free energy =  -0.181094352470E+04  energy without entropy=  -0.181094352470E+04


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




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


    POTLOK:  cpu time      0.1493: real time      0.1503
    SETDIJ:  cpu time      1.0086: real time      1.0113
    EDDIAG:  cpu time      0.8223: real time      0.8273
  RMM-DIIS:  cpu time      3.7635: real time      3.7949
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1399: real time      0.1407
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      6.0445: real time      6.0864

 eigenvalue-minimisations  :  3691
 total energy-change (2. order) :-0.6030946E-03  (-0.8272946E-03)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8666736 magnetization      -0.0000336

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4282
  2.3456  1.7906  1.3346  0.9047  0.7655

  free energy =  -0.181094412780E+04  energy without entropy=  -0.181094412780E+04


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




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


    POTLOK:  cpu time      0.1496: real time      0.1506
    SETDIJ:  cpu time      1.0093: real time      1.0121
    EDDIAG:  cpu time      0.7422: real time      0.7470
  RMM-DIIS:  cpu time      2.8934: real time      2.9248
    ORTHCH:  cpu time      0.1641: real time      0.1650
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.9591: real time      5.0001

 eigenvalue-minimisations  :  2754
 total energy-change (2. order) :-0.8163927E-04  (-0.1078453E-03)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8666736 magnetization      -0.0000336

  free energy =  -0.181094420944E+04  energy without entropy=  -0.181094420944E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.007   1.394   0.377   2.778
    2        1.005   1.383   0.372   2.761
    3        1.005   1.384   0.373   2.762
    4        1.007   1.401   0.381   2.789
    5        1.004   1.372   0.368   2.744
    6        1.007   1.395   0.378   2.779
    7        1.008   1.399   0.380   2.787
    8        1.005   1.381   0.371   2.757
    9        1.006   1.391   0.376   2.773
   10        1.008   1.403   0.382   2.794
   11        1.002   1.369   0.366   2.737
   12        1.005   1.387   0.374   2.767
   13        1.010   1.404   0.381   2.795
   14        1.006   1.394   0.377   2.778
   15        1.004   1.381   0.372   2.757
   16        1.013   1.416   0.394   2.824
   17        1.007   1.394   0.378   2.778
   18        1.008   1.402   0.381   2.791
   19        1.048   1.401   0.396   2.845
   20        1.004   1.384   0.381   2.768
   21        1.005   1.379   0.372   2.755
   22        1.022   1.355   0.368   2.745
   23        1.020   1.412   0.388   2.820
   24        1.001   1.364   0.365   2.731
   25        1.011   1.409   0.386   2.806
   26        1.002   1.328   0.356   2.686
   27        1.006   1.387   0.375   2.768
   28        1.009   1.402   0.382   2.792
   29        1.003   1.374   0.369   2.745
   30        1.005   1.385   0.373   2.763
   31        1.013   1.390   0.383   2.786
   32        1.007   1.395   0.379   2.781
   33        1.007   1.392   0.376   2.775
   34        1.034   1.445   0.434   2.913
   35        0.997   1.345   0.359   2.702
   36        1.007   1.386   0.373   2.766
   37        1.033   1.350   0.373   2.756
   38        1.023   1.399   0.380   2.803
   39        1.002   1.366   0.366   2.734
   40        1.013   1.415   0.388   2.816
   41        1.010   1.384   0.372   2.767
   42        1.007   1.399   0.380   2.787
   43        1.011   1.406   0.383   2.799
   44        1.006   1.389   0.375   2.770
   45        1.007   1.399   0.380   2.786
   46        1.004   1.376   0.370   2.750
   47        1.004   1.377   0.370   2.751
   48        1.006   1.390   0.376   2.771
   49        1.013   1.396   0.385   2.795
   50        1.007   1.397   0.380   2.784
   51        1.007   1.395   0.378   2.779
   52        1.012   1.413   0.396   2.820
   53        1.007   1.391   0.377   2.775
   54        1.008   1.397   0.379   2.783
   55        1.008   1.399   0.381   2.788
   56        1.002   1.332   0.356   2.690
   57        1.006   1.390   0.376   2.772
   58        1.007   1.395   0.378   2.781
   59        1.007   1.398   0.379   2.784
   60        1.008   1.403   0.382   2.793
   61        1.005   1.386   0.374   2.764
   62        1.004   1.382   0.372   2.758
   63        1.004   1.384   0.373   2.762
   64        1.011   1.407   0.383   2.801
   65        1.005   1.388   0.374   2.767
   66        1.006   1.394   0.377   2.777
   67        1.008   1.400   0.381   2.788
   68        1.006   1.391   0.377   2.773
   69        1.006   1.395   0.378   2.779
   70        1.011   1.412   0.385   2.807
   71        1.003   1.376   0.370   2.749
   72        1.004   1.382   0.372   2.759
   73        1.007   1.392   0.376   2.774
   74        1.004   1.381   0.372   2.757
   75        1.005   1.388   0.375   2.768
   76        1.003   1.376   0.370   2.749
   77        1.007   1.397   0.379   2.783
   78        1.006   1.394   0.378   2.779
   79        1.008   1.402   0.383   2.793
   80        1.007   1.410   0.388   2.805
   81        1.006   1.389   0.375   2.770
   82        1.006   1.388   0.376   2.770
   83        1.000   1.349   0.359   2.707
   84        1.008   1.397   0.379   2.784
   85        1.006   1.388   0.375   2.769
   86        1.007   1.388   0.376   2.771
   87        1.005   1.382   0.372   2.759
   88        1.003   1.375   0.368   2.746
   89        1.006   1.393   0.378   2.777
   90        1.006   1.391   0.376   2.772
   91        1.005   1.383   0.372   2.760
   92        1.008   1.398   0.380   2.786
   93        1.007   1.395   0.378   2.780
   94        1.017   1.423   0.400   2.840
   95        1.014   1.415   0.398   2.827
   96        1.005   1.384   0.373   2.762
   97        1.003   1.328   0.359   2.690
   98        1.011   1.259   0.376   2.646
   99        1.004   1.381   0.374   2.759
  100        1.005   1.375   0.370   2.749
  101        1.018   1.394   0.382   2.794
  102        1.009   1.410   0.385   2.805
  103        1.007   1.395   0.377   2.779
  104        1.007   1.389   0.375   2.771
  105        1.006   1.388   0.375   2.769
  106        1.004   1.374   0.369   2.746
  107        1.007   1.395   0.379   2.781
  108        1.005   1.387   0.375   2.767
  109        1.009   1.380   0.377   2.766
  110        1.007   1.395   0.387   2.790
  111        1.004   1.379   0.370   2.753
  112        1.005   1.380   0.382   2.766
  113        1.004   1.335   0.364   2.703
  114        1.008   1.393   0.376   2.777
  115        1.005   1.383   0.375   2.763
  116        1.012   1.361   0.369   2.742
  117        1.008   1.401   0.381   2.790
  118        1.007   1.393   0.378   2.778
  119        1.008   1.397   0.378   2.783
  120        1.008   1.399   0.380   2.786
  121        1.005   1.384   0.373   2.762
  122        1.005   1.385   0.373   2.763
  123        1.006   1.390   0.376   2.772
  124        1.005   1.385   0.374   2.764
  125        1.008   1.402   0.382   2.792
  126        1.004   1.380   0.371   2.755
  127        1.007   1.400   0.381   2.788
  128        1.005   1.382   0.373   2.760
  129        1.005   1.384   0.373   2.763
  130        1.004   1.384   0.374   2.762
  131        1.008   1.400   0.382   2.790
  132        1.003   1.370   0.367   2.740
  133        1.006   1.388   0.375   2.768
  134        1.009   1.400   0.380   2.789
  135        1.005   1.384   0.374   2.763
  136        1.004   1.379   0.370   2.753
  137        1.008   1.398   0.379   2.785
  138        1.004   1.381   0.372   2.757
  139        1.004   1.380   0.371   2.756
  140        1.002   1.366   0.366   2.733
  141        1.006   1.393   0.377   2.775
  142        1.008   1.402   0.381   2.791
  143        1.004   1.376   0.370   2.751
  144        1.006   1.392   0.376   2.775
  145        1.006   1.390   0.375   2.771
  146        1.010   1.410   0.384   2.804
  147        1.004   1.379   0.371   2.754
  148        1.003   1.376   0.369   2.748
  149        1.007   1.400   0.380   2.788
  150        1.004   1.383   0.373   2.761
  151        1.239   2.451   0.000   3.691
  152        1.239   2.454   0.000   3.693
  153        1.239   2.448   0.000   3.688
  154        1.239   2.457   0.000   3.697
  155        1.240   2.445   0.000   3.685
  156        1.240   2.448   0.000   3.688
  157        1.239   2.457   0.000   3.696
  158        1.240   2.442   0.000   3.682
  159        1.240   2.451   0.000   3.690
  160        1.239   2.449   0.000   3.689
  161        1.239   2.456   0.000   3.695
  162        1.239   2.449   0.000   3.689
  163        1.239   2.447   0.000   3.686
  164        1.239   2.458   0.000   3.697
  165        1.239   2.452   0.000   3.691
  166        1.240   2.457   0.000   3.697
  167        1.239   2.457   0.000   3.696
  168        1.240   2.449   0.000   3.689
  169        1.242   2.440   0.000   3.682
  170        1.246   2.453   0.000   3.699
  171        1.240   2.445   0.000   3.686
  172        1.241   2.444   0.000   3.685
  173        1.255   2.408   0.000   3.664
  174        1.241   2.463   0.000   3.705
  175        1.240   2.447   0.000   3.687
  176        1.243   2.454   0.000   3.697
  177        1.241   2.444   0.000   3.684
  178        1.240   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.241   2.446   0.000   3.686
  182        1.239   2.451   0.000   3.690
  183        1.240   2.454   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.247   2.441   0.000   3.689
  186        1.241   2.437   0.000   3.678
  187        1.242   2.439   0.000   3.681
  188        1.258   2.410   0.000   3.668
  189        1.242   2.463   0.000   3.705
  190        1.240   2.460   0.000   3.699
  191        1.245   2.442   0.000   3.687
  192        1.240   2.447   0.000   3.687
  193        1.240   2.452   0.000   3.691
  194        1.240   2.451   0.000   3.691
  195        1.239   2.454   0.000   3.693
  196        1.239   2.446   0.000   3.686
  197        1.239   2.448   0.000   3.688
  198        1.239   2.447   0.000   3.687
  199        1.240   2.450   0.000   3.690
  200        1.239   2.458   0.000   3.697
  201        1.240   2.447   0.000   3.687
  202        1.240   2.449   0.000   3.689
  203        1.240   2.451   0.000   3.691
  204        1.240   2.440   0.000   3.680
  205        1.239   2.455   0.000   3.694
  206        1.244   2.450   0.000   3.694
  207        1.240   2.441   0.000   3.682
  208        1.239   2.455   0.000   3.694
  209        1.240   2.449   0.000   3.689
  210        1.239   2.456   0.000   3.695
  211        1.239   2.444   0.000   3.683
  212        1.240   2.449   0.000   3.689
  213        1.239   2.453   0.000   3.692
  214        1.240   2.455   0.000   3.694
  215        1.239   2.452   0.000   3.692
  216        1.239   2.455   0.000   3.695
  217        1.240   2.454   0.000   3.693
  218        1.240   2.449   0.000   3.688
  219        1.240   2.451   0.000   3.690
  220        1.239   2.449   0.000   3.688
  221        1.239   2.458   0.000   3.697
  222        1.239   2.450   0.000   3.690
  223        1.239   2.448   0.000   3.687
  224        1.240   2.456   0.000   3.696
  225        1.239   2.449   0.000   3.688
  226        1.242   2.454   0.000   3.696
  227        1.240   2.450   0.000   3.689
  228        1.239   2.452   0.000   3.691
  229        1.243   2.466   0.000   3.709
  230        1.239   2.446   0.000   3.686
  231        1.240   2.445   0.000   3.685
  232        1.242   2.451   0.000   3.693
  233        1.240   2.451   0.000   3.691
  234        1.239   2.455   0.000   3.695
  235        1.240   2.458   0.000   3.698
  236        1.240   2.446   0.000   3.687
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.452   0.000   3.691
  240        1.239   2.452   0.000   3.691
  241        1.239   2.455   0.000   3.694
  242        1.239   2.448   0.000   3.687
  243        1.239   2.456   0.000   3.695
  244        1.258   2.430   0.000   3.689
  245        1.244   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.252   2.413   0.000   3.665
  248        1.249   2.445   0.000   3.694
  249        1.240   2.450   0.000   3.690
  250        1.241   2.453   0.000   3.695
  251        1.252   2.394   0.000   3.646
  252        1.239   2.452   0.000   3.691
  253        1.239   2.455   0.000   3.695
  254        1.240   2.443   0.000   3.683
  255        1.239   2.453   0.000   3.692
  256        1.243   2.448   0.000   3.691
  257        1.240   2.450   0.000   3.690
  258        1.239   2.455   0.000   3.695
  259        1.255   2.416   0.000   3.671
  260        1.243   2.447   0.000   3.691
  261        1.239   2.448   0.000   3.688
  262        1.245   2.435   0.000   3.680
  263        1.247   2.443   0.000   3.690
  264        1.240   2.450   0.000   3.690
  265        1.245   2.460   0.000   3.705
  266        1.252   2.400   0.000   3.652
  267        1.240   2.454   0.000   3.694
  268        1.241   2.458   0.000   3.699
  269        1.240   2.456   0.000   3.696
  270        1.239   2.458   0.000   3.697
  271        1.240   2.454   0.000   3.694
  272        1.239   2.455   0.000   3.694
  273        1.239   2.453   0.000   3.692
  274        1.242   2.451   0.000   3.693
  275        1.239   2.454   0.000   3.694
  276        1.239   2.452   0.000   3.691
  277        1.239   2.451   0.000   3.690
  278        1.239   2.452   0.000   3.691
  279        1.240   2.447   0.000   3.687
  280        1.242   2.448   0.000   3.690
  281        1.240   2.448   0.000   3.688
  282        1.240   2.445   0.000   3.685
  283        1.240   2.458   0.000   3.697
  284        1.240   2.447   0.000   3.687
  285        1.239   2.453   0.000   3.692
  286        1.240   2.453   0.000   3.693
  287        1.240   2.448   0.000   3.687
  288        1.239   2.452   0.000   3.691
  289        1.240   2.457   0.000   3.697
  290        1.240   2.449   0.000   3.689
  291        1.239   2.455   0.000   3.694
  292        1.239   2.456   0.000   3.695
  293        1.239   2.454   0.000   3.693
  294        1.239   2.456   0.000   3.695
  295        1.239   2.457   0.000   3.696
  296        1.239   2.448   0.000   3.688
  297        1.239   2.449   0.000   3.688
  298        1.240   2.454   0.000   3.694
  299        1.240   2.453   0.000   3.692
  300        1.239   2.448   0.000   3.688
--------------------------------------------------
tot        337.233 575.458  56.479 969.170



 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      0.1358: real time      0.1365
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8067: real time      1.8172
    FORCOR:  cpu time      1.2077: real time      1.2113
    FORHAR:  cpu time      0.0713: real time      0.0715
    MIXING:  cpu time      0.0030: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.94420944 eV

  energy  without entropy=    -1810.94420944  energy(sigma->0) =    -1810.94420944
 
 d Force = 0.6728983E+00[-0.127E+00, 0.147E+01]  d Energy = 0.6679645E+00 0.493E-02
 d Force = 0.4876989E-01[-0.221E+01, 0.231E+01]  d Ewald  = 0.3895294E-01 0.982E-02


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


    POTLOK:  cpu time      1.1593: real time      1.1626


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.309849    0.235339
  FORCE total and by dimension    4.076189    1.296113
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.667965  1 .order   -0.672898   -1.472992    0.127196
  (g-gl).g = 0.141E+01      g.g   = 0.142E+01  gl.gl    = 0.325E+01
 g(Force)  = 0.142E+01   g(Stress)= 0.000E+00 ortho     = 0.186E-01
 gamma     =   0.43366
 trial     =   1.03174
 opt step  =   0.94831  (harmonic =   0.94973) maximal distance =0.03958862
 next E    = -1810.949355   (d E  =  -0.67311)


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


    WAVPRE:  cpu time      0.0647: real time      0.0718
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135877.82 KBytes
  max/ min on nodes  :       6979.61       4309.73

    ORTHCH:  cpu time      0.7259: real time      0.7307
     LOOP+:  cpu time     46.6399: real time     47.5186


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


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0090: real time      1.0114
     EDDAV:  cpu time      7.2461: real time      7.3069
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1379: real time      0.1386
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.5444: real time      8.6094

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) :-0.2709174E-02  (-0.1844640E+00)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8691385 magnetization      -0.0000196

  free energy =  -0.181094683697E+04  energy without entropy=  -0.181094683697E+04


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




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


    POTLOK:  cpu time      0.1635: real time      0.1645
    SETDIJ:  cpu time      1.0063: real time      1.0088
    EDDIAG:  cpu time      0.7675: real time      0.7775
  RMM-DIIS:  cpu time      3.4589: real time      3.4823
    ORTHCH:  cpu time      0.1566: real time      0.1575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1400: real time      0.1408
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6967: real time      5.7351

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2157866E-02  (-0.2876558E-02)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8686989 magnetization      -0.0000159

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0221
  1.0221

  free energy =  -0.181094899484E+04  energy without entropy=  -0.181094899484E+04


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




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


    POTLOK:  cpu time      0.1487: real time      0.1497
    SETDIJ:  cpu time      1.0129: real time      1.0156
    EDDIAG:  cpu time      0.7473: real time      0.7519
  RMM-DIIS:  cpu time      3.5606: real time      3.5853
    ORTHCH:  cpu time      0.1561: real time      0.1570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1364: real time      0.1371
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7663: real time      5.8008

 eigenvalue-minimisations  :  3487
 total energy-change (2. order) :-0.9922379E-04  (-0.3698891E-03)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8684807 magnetization      -0.0000056

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

  free energy =  -0.181094909406E+04  energy without entropy=  -0.181094909406E+04


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




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


    POTLOK:  cpu time      0.1485: real time      0.1495
    SETDIJ:  cpu time      1.0081: real time      1.0107
    EDDIAG:  cpu time      0.7528: real time      0.7598
  RMM-DIIS:  cpu time      2.6906: real time      2.7127
    ORTHCH:  cpu time      0.1581: real time      0.1592
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.7588: real time      4.7925

 eigenvalue-minimisations  :  2543
 total energy-change (2. order) : 0.1146037E-03  (-0.6503626E-04)
 number of electron    1199.9999963 magnetization       0.0000000
 augmentation part      -31.8684807 magnetization      -0.0000056

  free energy =  -0.181094897946E+04  energy without entropy=  -0.181094897946E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.007   1.393   0.377   2.777
    2        1.005   1.382   0.372   2.759
    3        1.005   1.383   0.373   2.761
    4        1.007   1.401   0.381   2.790
    5        1.004   1.373   0.368   2.744
    6        1.007   1.395   0.378   2.779
    7        1.008   1.400   0.380   2.788
    8        1.005   1.381   0.371   2.756
    9        1.006   1.392   0.377   2.775
   10        1.008   1.403   0.382   2.793
   11        1.002   1.369   0.366   2.737
   12        1.005   1.385   0.373   2.764
   13        1.010   1.404   0.381   2.795
   14        1.006   1.393   0.377   2.776
   15        1.004   1.381   0.372   2.756
   16        1.013   1.417   0.394   2.824
   17        1.006   1.394   0.377   2.777
   18        1.008   1.401   0.381   2.790
   19        1.049   1.404   0.398   2.850
   20        1.004   1.384   0.381   2.768
   21        1.005   1.379   0.371   2.755
   22        1.022   1.357   0.368   2.748
   23        1.020   1.413   0.388   2.822
   24        1.001   1.364   0.365   2.731
   25        1.011   1.411   0.387   2.808
   26        1.002   1.327   0.355   2.685
   27        1.006   1.387   0.374   2.767
   28        1.009   1.401   0.381   2.791
   29        1.003   1.372   0.368   2.743
   30        1.005   1.384   0.373   2.762
   31        1.013   1.388   0.382   2.783
   32        1.007   1.395   0.379   2.780
   33        1.007   1.393   0.377   2.777
   34        1.035   1.446   0.435   2.915
   35        0.997   1.345   0.359   2.702
   36        1.007   1.386   0.373   2.765
   37        1.034   1.354   0.375   2.763
   38        1.023   1.400   0.381   2.804
   39        1.002   1.368   0.367   2.738
   40        1.013   1.415   0.388   2.816
   41        1.010   1.386   0.373   2.769
   42        1.008   1.400   0.380   2.788
   43        1.011   1.406   0.383   2.799
   44        1.006   1.388   0.375   2.769
   45        1.007   1.401   0.381   2.788
   46        1.004   1.377   0.370   2.750
   47        1.004   1.376   0.370   2.750
   48        1.005   1.389   0.375   2.770
   49        1.013   1.396   0.385   2.794
   50        1.007   1.396   0.379   2.783
   51        1.007   1.394   0.377   2.778
   52        1.011   1.409   0.394   2.814
   53        1.007   1.392   0.377   2.775
   54        1.007   1.396   0.378   2.782
   55        1.008   1.399   0.381   2.788
   56        1.002   1.332   0.356   2.690
   57        1.006   1.390   0.376   2.772
   58        1.007   1.396   0.379   2.782
   59        1.007   1.398   0.379   2.784
   60        1.007   1.402   0.381   2.791
   61        1.005   1.385   0.374   2.764
   62        1.005   1.382   0.372   2.759
   63        1.004   1.383   0.373   2.760
   64        1.011   1.408   0.383   2.802
   65        1.006   1.389   0.375   2.770
   66        1.006   1.392   0.376   2.775
   67        1.008   1.398   0.380   2.786
   68        1.005   1.389   0.376   2.770
   69        1.007   1.395   0.378   2.780
   70        1.011   1.412   0.384   2.807
   71        1.004   1.377   0.370   2.751
   72        1.004   1.382   0.372   2.758
   73        1.007   1.391   0.376   2.774
   74        1.004   1.380   0.372   2.756
   75        1.005   1.389   0.376   2.770
   76        1.003   1.377   0.370   2.750
   77        1.007   1.397   0.379   2.783
   78        1.006   1.394   0.377   2.777
   79        1.008   1.403   0.383   2.794
   80        1.007   1.407   0.387   2.801
   81        1.006   1.388   0.375   2.769
   82        1.006   1.389   0.376   2.771
   83        1.000   1.349   0.359   2.708
   84        1.008   1.398   0.379   2.785
   85        1.006   1.389   0.375   2.769
   86        1.007   1.388   0.376   2.771
   87        1.005   1.383   0.372   2.760
   88        1.003   1.375   0.369   2.746
   89        1.006   1.392   0.377   2.775
   90        1.006   1.392   0.377   2.774
   91        1.005   1.383   0.372   2.761
   92        1.007   1.396   0.379   2.783
   93        1.007   1.396   0.378   2.781
   94        1.016   1.422   0.399   2.838
   95        1.014   1.412   0.396   2.823
   96        1.006   1.385   0.373   2.763
   97        1.003   1.328   0.359   2.689
   98        1.012   1.260   0.377   2.648
   99        1.004   1.381   0.374   2.759
  100        1.005   1.375   0.370   2.750
  101        1.018   1.393   0.382   2.793
  102        1.009   1.409   0.385   2.803
  103        1.007   1.394   0.377   2.779
  104        1.007   1.389   0.376   2.772
  105        1.006   1.389   0.375   2.770
  106        1.004   1.374   0.368   2.746
  107        1.007   1.396   0.379   2.782
  108        1.005   1.386   0.374   2.764
  109        1.009   1.381   0.377   2.767
  110        1.008   1.395   0.388   2.790
  111        1.004   1.379   0.370   2.753
  112        1.004   1.377   0.381   2.763
  113        1.004   1.336   0.365   2.704
  114        1.008   1.392   0.376   2.776
  115        1.005   1.384   0.375   2.764
  116        1.012   1.359   0.369   2.740
  117        1.008   1.402   0.381   2.791
  118        1.007   1.394   0.378   2.779
  119        1.008   1.398   0.379   2.785
  120        1.008   1.400   0.380   2.787
  121        1.005   1.384   0.373   2.762
  122        1.006   1.387   0.374   2.766
  123        1.006   1.390   0.376   2.772
  124        1.005   1.384   0.373   2.763
  125        1.007   1.402   0.382   2.791
  126        1.004   1.379   0.371   2.754
  127        1.007   1.401   0.381   2.789
  128        1.005   1.382   0.374   2.760
  129        1.005   1.384   0.373   2.763
  130        1.004   1.384   0.374   2.762
  131        1.008   1.399   0.381   2.789
  132        1.003   1.370   0.366   2.740
  133        1.006   1.388   0.375   2.769
  134        1.009   1.401   0.380   2.789
  135        1.005   1.384   0.373   2.762
  136        1.004   1.378   0.370   2.752
  137        1.008   1.399   0.379   2.786
  138        1.004   1.381   0.372   2.757
  139        1.004   1.381   0.372   2.757
  140        1.001   1.364   0.365   2.731
  141        1.007   1.394   0.377   2.779
  142        1.008   1.401   0.381   2.790
  143        1.004   1.376   0.370   2.750
  144        1.007   1.393   0.377   2.777
  145        1.006   1.390   0.375   2.771
  146        1.010   1.412   0.385   2.807
  147        1.004   1.379   0.371   2.754
  148        1.003   1.374   0.368   2.746
  149        1.007   1.401   0.381   2.789
  150        1.004   1.384   0.373   2.761
  151        1.239   2.451   0.000   3.691
  152        1.239   2.454   0.000   3.693
  153        1.239   2.448   0.000   3.688
  154        1.239   2.457   0.000   3.697
  155        1.240   2.445   0.000   3.685
  156        1.240   2.448   0.000   3.688
  157        1.239   2.457   0.000   3.696
  158        1.240   2.442   0.000   3.682
  159        1.240   2.451   0.000   3.691
  160        1.239   2.449   0.000   3.688
  161        1.239   2.456   0.000   3.695
  162        1.239   2.449   0.000   3.689
  163        1.239   2.447   0.000   3.686
  164        1.239   2.458   0.000   3.696
  165        1.239   2.452   0.000   3.691
  166        1.240   2.457   0.000   3.697
  167        1.239   2.457   0.000   3.696
  168        1.240   2.449   0.000   3.689
  169        1.242   2.440   0.000   3.683
  170        1.246   2.454   0.000   3.700
  171        1.240   2.445   0.000   3.686
  172        1.241   2.444   0.000   3.685
  173        1.255   2.408   0.000   3.663
  174        1.241   2.463   0.000   3.705
  175        1.240   2.447   0.000   3.687
  176        1.243   2.455   0.000   3.698
  177        1.241   2.444   0.000   3.684
  178        1.240   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.691
  180        1.239   2.451   0.000   3.690
  181        1.241   2.445   0.000   3.686
  182        1.239   2.451   0.000   3.690
  183        1.240   2.453   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.247   2.440   0.000   3.688
  186        1.241   2.437   0.000   3.678
  187        1.242   2.439   0.000   3.681
  188        1.258   2.409   0.000   3.667
  189        1.241   2.463   0.000   3.705
  190        1.240   2.460   0.000   3.699
  191        1.245   2.442   0.000   3.686
  192        1.240   2.447   0.000   3.687
  193        1.240   2.452   0.000   3.691
  194        1.240   2.451   0.000   3.691
  195        1.239   2.454   0.000   3.693
  196        1.239   2.446   0.000   3.686
  197        1.239   2.449   0.000   3.688
  198        1.240   2.447   0.000   3.686
  199        1.240   2.450   0.000   3.690
  200        1.239   2.458   0.000   3.697
  201        1.240   2.447   0.000   3.687
  202        1.240   2.449   0.000   3.689
  203        1.240   2.450   0.000   3.690
  204        1.240   2.441   0.000   3.681
  205        1.239   2.455   0.000   3.694
  206        1.244   2.450   0.000   3.694
  207        1.240   2.441   0.000   3.682
  208        1.239   2.455   0.000   3.694
  209        1.240   2.449   0.000   3.689
  210        1.239   2.456   0.000   3.695
  211        1.239   2.444   0.000   3.683
  212        1.240   2.448   0.000   3.688
  213        1.239   2.453   0.000   3.692
  214        1.240   2.455   0.000   3.694
  215        1.239   2.453   0.000   3.692
  216        1.239   2.455   0.000   3.695
  217        1.240   2.454   0.000   3.693
  218        1.240   2.449   0.000   3.688
  219        1.240   2.451   0.000   3.690
  220        1.239   2.449   0.000   3.688
  221        1.239   2.457   0.000   3.697
  222        1.239   2.450   0.000   3.689
  223        1.239   2.448   0.000   3.688
  224        1.240   2.456   0.000   3.696
  225        1.239   2.449   0.000   3.688
  226        1.242   2.453   0.000   3.695
  227        1.240   2.450   0.000   3.689
  228        1.239   2.452   0.000   3.691
  229        1.243   2.466   0.000   3.709
  230        1.239   2.446   0.000   3.685
  231        1.240   2.445   0.000   3.685
  232        1.242   2.451   0.000   3.693
  233        1.240   2.451   0.000   3.691
  234        1.239   2.455   0.000   3.695
  235        1.240   2.458   0.000   3.698
  236        1.240   2.446   0.000   3.686
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.452   0.000   3.691
  240        1.239   2.452   0.000   3.691
  241        1.239   2.455   0.000   3.694
  242        1.239   2.448   0.000   3.687
  243        1.239   2.456   0.000   3.695
  244        1.258   2.431   0.000   3.689
  245        1.244   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.252   2.413   0.000   3.666
  248        1.248   2.446   0.000   3.694
  249        1.240   2.451   0.000   3.691
  250        1.241   2.453   0.000   3.695
  251        1.252   2.394   0.000   3.647
  252        1.239   2.452   0.000   3.691
  253        1.239   2.456   0.000   3.695
  254        1.240   2.442   0.000   3.683
  255        1.239   2.453   0.000   3.692
  256        1.243   2.448   0.000   3.691
  257        1.240   2.450   0.000   3.689
  258        1.239   2.455   0.000   3.695
  259        1.255   2.416   0.000   3.670
  260        1.243   2.447   0.000   3.691
  261        1.239   2.448   0.000   3.687
  262        1.245   2.436   0.000   3.681
  263        1.247   2.442   0.000   3.689
  264        1.240   2.450   0.000   3.690
  265        1.245   2.459   0.000   3.704
  266        1.252   2.400   0.000   3.652
  267        1.240   2.454   0.000   3.693
  268        1.241   2.458   0.000   3.699
  269        1.240   2.456   0.000   3.696
  270        1.239   2.458   0.000   3.697
  271        1.240   2.454   0.000   3.693
  272        1.239   2.454   0.000   3.694
  273        1.239   2.454   0.000   3.693
  274        1.242   2.450   0.000   3.692
  275        1.239   2.454   0.000   3.694
  276        1.239   2.451   0.000   3.691
  277        1.239   2.451   0.000   3.690
  278        1.239   2.452   0.000   3.691
  279        1.240   2.448   0.000   3.687
  280        1.242   2.449   0.000   3.691
  281        1.240   2.448   0.000   3.688
  282        1.240   2.445   0.000   3.685
  283        1.240   2.457   0.000   3.697
  284        1.240   2.447   0.000   3.687
  285        1.239   2.453   0.000   3.692
  286        1.240   2.453   0.000   3.693
  287        1.240   2.448   0.000   3.687
  288        1.239   2.452   0.000   3.691
  289        1.240   2.457   0.000   3.697
  290        1.240   2.450   0.000   3.689
  291        1.239   2.455   0.000   3.694
  292        1.239   2.455   0.000   3.695
  293        1.239   2.454   0.000   3.694
  294        1.239   2.456   0.000   3.695
  295        1.239   2.456   0.000   3.696
  296        1.239   2.448   0.000   3.688
  297        1.239   2.449   0.000   3.688
  298        1.240   2.453   0.000   3.693
  299        1.240   2.452   0.000   3.692
  300        1.239   2.449   0.000   3.688
--------------------------------------------------
tot        337.232 575.448  56.477 969.158



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000  -0.000  -0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000   0.000  -0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53       -0.000   0.000  -0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000  -0.000   0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000  -0.000
   96       -0.000   0.000  -0.000  -0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.1391
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8504: real time      1.8659
    FORCOR:  cpu time      1.1927: real time      1.1963
    FORHAR:  cpu time      0.0708: real time      0.0710
    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  =     -1810.94897946 eV

  energy  without entropy=    -1810.94897946  energy(sigma->0) =    -1810.94897946
 
 d Force = 0.5041026E-02[-0.203E-03, 0.103E-01]  d Energy = 0.4770021E-02 0.271E-03
 d Force = 0.1640056E+00[ 0.149E+00, 0.179E+00]  d Ewald  = 0.1640143E+00-0.872E-05


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


    POTLOK:  cpu time      1.1593: real time      1.1629


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.166832    0.215836
  FORCE total and by dimension    3.738388    1.158866
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.0677
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135876.61 KBytes
  max/ min on nodes  :       6984.66       4306.41

    ORTHCH:  cpu time      0.7329: real time      0.7372
     LOOP+:  cpu time     30.0703: real time     30.2957


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


    POTLOK:  cpu time      0.1478: real time      0.1488
    SETDIJ:  cpu time      1.0013: real time      1.0039
     EDDAV:  cpu time      6.1603: real time      6.2005
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1388: real time      0.1395
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.4520: real time      7.4965

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2489832E+00  (-0.1065972E+02)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8524965 magnetization       0.0000694

  free energy =  -0.181119807723E+04  energy without entropy=  -0.181119807723E+04


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




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


    POTLOK:  cpu time      0.1502: real time      0.1512
    SETDIJ:  cpu time      1.0131: real time      1.0159
    EDDIAG:  cpu time      0.7499: real time      0.7546
  RMM-DIIS:  cpu time      3.4661: real time      3.4898
    ORTHCH:  cpu time      0.1568: real time      0.1578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1374: real time      0.1381
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6771: real time      5.7109

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1261167E+00  (-0.1698270E+00)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8457185 magnetization       0.0000396

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0383
  1.0383

  free energy =  -0.181132419389E+04  energy without entropy=  -0.181132419389E+04


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




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


    POTLOK:  cpu time      0.1691: real time      0.1701
    SETDIJ:  cpu time      1.0044: real time      1.0069
    EDDIAG:  cpu time      0.8181: real time      0.8230
  RMM-DIIS:  cpu time      3.5998: real time      3.6250
    ORTHCH:  cpu time      0.1675: real time      0.1685
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1381: real time      0.1387
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.9007: real time      5.9360

 eigenvalue-minimisations  :  3523
 total energy-change (2. order) :-0.8488047E-02  (-0.2277319E-01)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8454727 magnetization       0.0000010

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2712
  1.2712  1.2712

  free energy =  -0.181133268194E+04  energy without entropy=  -0.181133268194E+04


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




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


    POTLOK:  cpu time      0.1494: real time      0.1505
    SETDIJ:  cpu time      1.0130: real time      1.0155
    EDDIAG:  cpu time      0.7395: real time      0.7441
  RMM-DIIS:  cpu time      3.4953: real time      3.5316
    ORTHCH:  cpu time      0.1565: real time      0.1573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1362: real time      0.1368
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6938: real time      5.7397

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.5734368E-02  (-0.3577480E-02)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8537556 magnetization       0.0000033

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4466
  2.1739  0.9167  1.2492

  free energy =  -0.181132694757E+04  energy without entropy=  -0.181132694757E+04


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




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


    POTLOK:  cpu time      0.1683: real time      0.1699
    SETDIJ:  cpu time      0.9999: real time      1.0026
    EDDIAG:  cpu time      0.7445: real time      0.7494
  RMM-DIIS:  cpu time      3.5796: real time      3.6049
    ORTHCH:  cpu time      0.1578: real time      0.1588
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1385: real time      0.1392
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7922: real time      5.8285

 eigenvalue-minimisations  :  3513
 total energy-change (2. order) :-0.2065693E-03  (-0.1091417E-02)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8568375 magnetization       0.0000155

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4556
  2.2263  1.3599  1.3599  0.8761

  free energy =  -0.181132715414E+04  energy without entropy=  -0.181132715414E+04


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




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


    POTLOK:  cpu time      0.1583: real time      0.1598
    SETDIJ:  cpu time      1.0126: real time      1.0154
    EDDIAG:  cpu time      0.7458: real time      0.7508
  RMM-DIIS:  cpu time      3.4201: real time      3.4453
    ORTHCH:  cpu time      0.1573: real time      0.1582
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1362: real time      0.1369
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6345: real time      5.6706

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) :-0.1549942E-03  (-0.2265500E-03)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8540037 magnetization       0.0000084

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4414
  2.5784  1.4326  1.3447  0.9967  0.8544

  free energy =  -0.181132730914E+04  energy without entropy=  -0.181132730914E+04


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




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


    POTLOK:  cpu time      0.1494: real time      0.1503
    SETDIJ:  cpu time      0.9998: real time      1.0048
    EDDIAG:  cpu time      0.7479: real time      0.7530
  RMM-DIIS:  cpu time      2.3890: real time      2.4066
    ORTHCH:  cpu time      0.1564: real time      0.1575
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.4440: real time      4.4737

 eigenvalue-minimisations  :  2226
 total energy-change (2. order) :-0.2615343E-04  (-0.3059554E-04)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8540037 magnetization       0.0000084

  free energy =  -0.181132733529E+04  energy without entropy=  -0.181132733529E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.008   1.398   0.379   2.785
    2        1.005   1.389   0.375   2.770
    3        1.006   1.390   0.376   2.771
    4        1.007   1.401   0.381   2.789
    5        1.005   1.380   0.371   2.756
    6        1.007   1.398   0.379   2.784
    7        1.007   1.397   0.379   2.783
    8        1.006   1.393   0.377   2.776
    9        1.006   1.389   0.375   2.771
   10        1.008   1.400   0.380   2.788
   11        1.004   1.379   0.371   2.754
   12        1.007   1.396   0.378   2.782
   13        1.010   1.407   0.382   2.799
   14        1.007   1.397   0.379   2.783
   15        1.004   1.381   0.371   2.757
   16        1.013   1.415   0.393   2.821
   17        1.006   1.390   0.375   2.771
   18        1.009   1.404   0.382   2.795
   19        1.047   1.398   0.394   2.839
   20        1.000   1.365   0.372   2.737
   21        1.005   1.380   0.372   2.756
   22        1.019   1.348   0.364   2.732
   23        1.020   1.408   0.386   2.814
   24        1.002   1.369   0.368   2.739
   25        1.010   1.406   0.384   2.800
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.378   2.779
   28        1.008   1.399   0.380   2.788
   29        1.005   1.384   0.373   2.763
   30        1.006   1.392   0.377   2.775
   31        1.013   1.401   0.388   2.802
   32        1.006   1.393   0.377   2.776
   33        1.006   1.387   0.374   2.767
   34        1.038   1.447   0.435   2.921
   35        0.998   1.351   0.362   2.711
   36        1.008   1.398   0.379   2.785
   37        1.039   1.369   0.383   2.792
   38        1.025   1.408   0.385   2.818
   39        1.001   1.358   0.362   2.720
   40        1.014   1.424   0.393   2.831
   41        1.008   1.370   0.365   2.742
   42        1.008   1.400   0.381   2.789
   43        1.011   1.405   0.382   2.798
   44        1.007   1.397   0.379   2.783
   45        1.005   1.384   0.373   2.762
   46        1.004   1.380   0.371   2.755
   47        1.006   1.392   0.377   2.775
   48        1.006   1.391   0.376   2.772
   49        1.014   1.405   0.390   2.809
   50        1.007   1.396   0.379   2.782
   51        1.006   1.392   0.377   2.775
   52        1.008   1.402   0.390   2.800
   53        1.006   1.389   0.375   2.770
   54        1.007   1.393   0.377   2.776
   55        1.007   1.392   0.378   2.777
   56        1.003   1.330   0.356   2.689
   57        1.007   1.395   0.378   2.780
   58        1.005   1.386   0.374   2.765
   59        1.007   1.398   0.380   2.785
   60        1.007   1.399   0.380   2.785
   61        1.006   1.391   0.376   2.773
   62        1.005   1.386   0.374   2.764
   63        1.005   1.386   0.374   2.765
   64        1.010   1.403   0.381   2.793
   65        1.004   1.382   0.372   2.758
   66        1.007   1.400   0.380   2.787
   67        1.009   1.407   0.385   2.801
   68        1.007   1.398   0.380   2.784
   69        1.005   1.385   0.373   2.763
   70        1.011   1.412   0.384   2.807
   71        1.004   1.377   0.370   2.750
   72        1.004   1.380   0.371   2.756
   73        1.008   1.401   0.380   2.790
   74        1.005   1.386   0.374   2.766
   75        1.004   1.376   0.370   2.750
   76        1.003   1.374   0.369   2.746
   77        1.006   1.394   0.378   2.779
   78        1.007   1.395   0.378   2.779
   79        1.007   1.398   0.381   2.786
   80        1.006   1.404   0.385   2.795
   81        1.006   1.389   0.375   2.770
   82        1.006   1.389   0.377   2.772
   83        0.999   1.344   0.356   2.699
   84        1.008   1.396   0.378   2.782
   85        1.006   1.391   0.376   2.773
   86        1.007   1.396   0.379   2.782
   87        1.004   1.376   0.369   2.749
   88        1.004   1.378   0.370   2.751
   89        1.007   1.398   0.380   2.785
   90        1.004   1.379   0.371   2.754
   91        1.005   1.385   0.373   2.762
   92        1.008   1.400   0.380   2.788
   93        1.006   1.389   0.375   2.770
   94        1.014   1.411   0.393   2.817
   95        1.011   1.407   0.394   2.812
   96        1.004   1.376   0.369   2.749
   97        1.001   1.326   0.358   2.686
   98        1.013   1.271   0.382   2.665
   99        1.003   1.375   0.371   2.749
  100        1.007   1.391   0.377   2.775
  101        1.015   1.394   0.382   2.792
  102        1.009   1.414   0.387   2.810
  103        1.007   1.396   0.378   2.781
  104        1.007   1.390   0.376   2.773
  105        1.005   1.380   0.371   2.755
  106        1.004   1.380   0.371   2.755
  107        1.006   1.384   0.373   2.763
  108        1.007   1.399   0.380   2.786
  109        1.011   1.386   0.380   2.778
  110        1.007   1.386   0.383   2.775
  111        1.005   1.383   0.372   2.760
  112        1.004   1.382   0.383   2.769
  113        1.007   1.347   0.369   2.723
  114        1.008   1.397   0.378   2.784
  115        1.004   1.380   0.373   2.757
  116        1.017   1.389   0.384   2.790
  117        1.008   1.402   0.381   2.791
  118        1.006   1.393   0.378   2.777
  119        1.008   1.395   0.378   2.780
  120        1.006   1.389   0.375   2.771
  121        1.005   1.383   0.372   2.760
  122        1.004   1.377   0.370   2.751
  123        1.005   1.389   0.375   2.769
  124        1.006   1.388   0.375   2.769
  125        1.006   1.394   0.378   2.778
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.382   0.373   2.761
  129        1.005   1.382   0.372   2.760
  130        1.004   1.382   0.373   2.760
  131        1.008   1.403   0.383   2.795
  132        1.004   1.375   0.369   2.748
  133        1.006   1.390   0.376   2.771
  134        1.008   1.399   0.380   2.787
  135        1.004   1.381   0.372   2.758
  136        1.005   1.385   0.373   2.763
  137        1.007   1.397   0.378   2.783
  138        1.004   1.379   0.371   2.754
  139        1.004   1.381   0.372   2.757
  140        1.004   1.382   0.373   2.759
  141        1.005   1.382   0.372   2.758
  142        1.006   1.393   0.377   2.777
  143        1.004   1.380   0.372   2.757
  144        1.006   1.387   0.374   2.767
  145        1.007   1.395   0.377   2.779
  146        1.007   1.394   0.377   2.778
  147        1.004   1.381   0.372   2.756
  148        1.005   1.386   0.374   2.765
  149        1.007   1.395   0.378   2.780
  150        1.004   1.380   0.371   2.755
  151        1.239   2.453   0.000   3.692
  152        1.239   2.454   0.000   3.694
  153        1.239   2.450   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.240   2.449   0.000   3.689
  156        1.240   2.448   0.000   3.687
  157        1.239   2.456   0.000   3.695
  158        1.240   2.445   0.000   3.685
  159        1.240   2.448   0.000   3.688
  160        1.239   2.452   0.000   3.692
  161        1.239   2.452   0.000   3.692
  162        1.239   2.449   0.000   3.688
  163        1.239   2.450   0.000   3.689
  164        1.239   2.457   0.000   3.696
  165        1.239   2.453   0.000   3.692
  166        1.240   2.454   0.000   3.694
  167        1.239   2.459   0.000   3.698
  168        1.240   2.450   0.000   3.690
  169        1.242   2.440   0.000   3.682
  170        1.246   2.459   0.000   3.704
  171        1.240   2.447   0.000   3.687
  172        1.241   2.444   0.000   3.684
  173        1.255   2.402   0.000   3.657
  174        1.241   2.464   0.000   3.706
  175        1.240   2.449   0.000   3.689
  176        1.243   2.452   0.000   3.695
  177        1.240   2.445   0.000   3.685
  178        1.239   2.454   0.000   3.693
  179        1.239   2.456   0.000   3.695
  180        1.240   2.449   0.000   3.689
  181        1.241   2.446   0.000   3.687
  182        1.239   2.454   0.000   3.693
  183        1.240   2.453   0.000   3.693
  184        1.240   2.454   0.000   3.693
  185        1.248   2.436   0.000   3.684
  186        1.241   2.440   0.000   3.681
  187        1.242   2.442   0.000   3.684
  188        1.257   2.403   0.000   3.660
  189        1.241   2.462   0.000   3.704
  190        1.239   2.455   0.000   3.694
  191        1.244   2.443   0.000   3.687
  192        1.240   2.447   0.000   3.687
  193        1.240   2.452   0.000   3.691
  194        1.240   2.448   0.000   3.688
  195        1.239   2.452   0.000   3.692
  196        1.239   2.448   0.000   3.688
  197        1.239   2.447   0.000   3.686
  198        1.239   2.453   0.000   3.692
  199        1.240   2.448   0.000   3.689
  200        1.239   2.454   0.000   3.694
  201        1.240   2.449   0.000   3.689
  202        1.240   2.450   0.000   3.690
  203        1.240   2.451   0.000   3.690
  204        1.240   2.445   0.000   3.686
  205        1.239   2.454   0.000   3.693
  206        1.242   2.462   0.000   3.704
  207        1.240   2.443   0.000   3.683
  208        1.239   2.453   0.000   3.692
  209        1.240   2.446   0.000   3.686
  210        1.239   2.453   0.000   3.693
  211        1.239   2.450   0.000   3.689
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.691
  216        1.239   2.450   0.000   3.690
  217        1.240   2.453   0.000   3.693
  218        1.240   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.458   0.000   3.697
  222        1.239   2.450   0.000   3.689
  223        1.239   2.451   0.000   3.690
  224        1.239   2.454   0.000   3.693
  225        1.239   2.450   0.000   3.690
  226        1.242   2.451   0.000   3.693
  227        1.239   2.452   0.000   3.692
  228        1.239   2.454   0.000   3.694
  229        1.243   2.465   0.000   3.707
  230        1.239   2.449   0.000   3.689
  231        1.240   2.446   0.000   3.686
  232        1.242   2.452   0.000   3.693
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.691
  235        1.240   2.451   0.000   3.691
  236        1.240   2.449   0.000   3.689
  237        1.239   2.450   0.000   3.689
  238        1.239   2.451   0.000   3.690
  239        1.239   2.453   0.000   3.693
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.452   0.000   3.691
  243        1.239   2.454   0.000   3.693
  244        1.258   2.426   0.000   3.684
  245        1.244   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.252   2.405   0.000   3.657
  248        1.248   2.456   0.000   3.704
  249        1.240   2.446   0.000   3.686
  250        1.241   2.453   0.000   3.694
  251        1.252   2.396   0.000   3.648
  252        1.239   2.453   0.000   3.693
  253        1.239   2.457   0.000   3.696
  254        1.240   2.445   0.000   3.685
  255        1.239   2.450   0.000   3.689
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.453   0.000   3.692
  259        1.252   2.423   0.000   3.674
  260        1.243   2.448   0.000   3.691
  261        1.239   2.449   0.000   3.688
  262        1.246   2.441   0.000   3.686
  263        1.247   2.441   0.000   3.688
  264        1.240   2.452   0.000   3.691
  265        1.244   2.459   0.000   3.703
  266        1.252   2.400   0.000   3.652
  267        1.240   2.452   0.000   3.692
  268        1.241   2.458   0.000   3.699
  269        1.240   2.453   0.000   3.693
  270        1.239   2.456   0.000   3.696
  271        1.240   2.455   0.000   3.695
  272        1.239   2.454   0.000   3.694
  273        1.239   2.452   0.000   3.692
  274        1.242   2.452   0.000   3.694
  275        1.239   2.452   0.000   3.691
  276        1.239   2.454   0.000   3.693
  277        1.239   2.454   0.000   3.692
  278        1.239   2.451   0.000   3.690
  279        1.240   2.448   0.000   3.688
  280        1.242   2.453   0.000   3.695
  281        1.240   2.448   0.000   3.688
  282        1.240   2.447   0.000   3.686
  283        1.240   2.456   0.000   3.696
  284        1.240   2.447   0.000   3.687
  285        1.239   2.452   0.000   3.692
  286        1.239   2.455   0.000   3.695
  287        1.240   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.691
  289        1.240   2.454   0.000   3.694
  290        1.240   2.449   0.000   3.688
  291        1.239   2.453   0.000   3.692
  292        1.239   2.457   0.000   3.696
  293        1.239   2.453   0.000   3.692
  294        1.239   2.451   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.450   0.000   3.689
  297        1.239   2.452   0.000   3.691
  298        1.240   2.457   0.000   3.697
  299        1.240   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.216 575.547  56.501 969.263



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000  -0.000  -0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000   0.000  -0.000
   65        0.000  -0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000   0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000  -0.000  -0.000  -0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000  -0.000  -0.000
  140       -0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1337: real time      0.1344
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8128: real time      1.8250
    FORCOR:  cpu time      1.2013: real time      1.2049
    FORHAR:  cpu time      0.0704: real time      0.0706
    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  =     -1811.32733529 eV

  energy  without entropy=    -1811.32733529  energy(sigma->0) =    -1811.32733529
 
 d Force = 0.3762234E+00[ 0.669E-01, 0.686E+00]  d Energy = 0.3783558E+00-0.213E-02
 d Force =-0.1676590E+01[-0.256E+01,-0.796E+00]  d Ewald  =-0.1675421E+01-0.117E-02


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


    POTLOK:  cpu time      1.1599: real time      1.1639


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.525111    0.141568
  FORCE total and by dimension    2.452029    0.515879
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.378356  1 .order   -0.376223   -0.685559   -0.066887
  (g-gl).g = 0.684E+00      g.g   = 0.674E+00  gl.gl    = 0.142E+01
 g(Force)  = 0.674E+00   g(Stress)= 0.000E+00 ortho     = 0.244E-02
 gamma     =   0.48189
 trial     =   1.01505
 opt step  =   1.12234  (harmonic =   1.12480) maximal distance =0.02911115
 next E    = -1811.330873   (d E  =  -0.38189)


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


    WAVPRE:  cpu time      0.0674: real time      0.0743
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135880.38 KBytes
  max/ min on nodes  :       6983.53       4306.07

    ORTHCH:  cpu time      0.7226: real time      0.7271
     LOOP+:  cpu time     45.8822: real time     46.1850


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


    POTLOK:  cpu time      0.1482: real time      0.1493
    SETDIJ:  cpu time      1.0042: real time      1.0071
     EDDAV:  cpu time      7.0786: real time      7.1268
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1390: real time      0.1399
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.3739: real time      8.4268

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.2395304E-02  (-0.1196300E+00)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8532866 magnetization       0.0000153

  free energy =  -0.181132970444E+04  energy without entropy=  -0.181132970444E+04


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




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


    POTLOK:  cpu time      0.1490: real time      0.1500
    SETDIJ:  cpu time      1.0120: real time      1.0149
    EDDIAG:  cpu time      0.7902: real time      0.8015
  RMM-DIIS:  cpu time      3.4684: real time      3.4925
    ORTHCH:  cpu time      0.1563: real time      0.1574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1356: real time      0.1363
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7154: real time      5.7564

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1450013E-02  (-0.1944315E-02)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8535928 magnetization       0.0000107

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0352
  1.0352

  free energy =  -0.181133115445E+04  energy without entropy=  -0.181133115445E+04


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




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


    POTLOK:  cpu time      0.1574: real time      0.1626
    SETDIJ:  cpu time      0.9980: real time      1.0008
    EDDIAG:  cpu time      0.7967: real time      0.8017
  RMM-DIIS:  cpu time      3.6559: real time      3.6812
    ORTHCH:  cpu time      0.1573: real time      0.1582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1381: real time      0.1388
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9070: real time      5.9470

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.1209915E-03  (-0.2787314E-03)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8537393 magnetization       0.0000040

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2709
  1.2709  1.2709

  free energy =  -0.181133127545E+04  energy without entropy=  -0.181133127545E+04


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




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


    POTLOK:  cpu time      0.1504: real time      0.1514
    SETDIJ:  cpu time      1.0063: real time      1.0113
    EDDIAG:  cpu time      0.7448: real time      0.7494
  RMM-DIIS:  cpu time      2.4514: real time      2.4694
    ORTHCH:  cpu time      0.1577: real time      0.1586
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5114: real time      4.5409

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.6391067E-04  (-0.4009956E-04)
 number of electron    1199.9999951 magnetization       0.0000000
 augmentation part      -31.8537393 magnetization       0.0000040

  free energy =  -0.181133121154E+04  energy without entropy=  -0.181133121154E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.008   1.399   0.379   2.786
    2        1.006   1.389   0.376   2.771
    3        1.006   1.390   0.376   2.772
    4        1.007   1.401   0.381   2.789
    5        1.005   1.381   0.371   2.757
    6        1.007   1.398   0.380   2.785
    7        1.007   1.397   0.379   2.783
    8        1.006   1.394   0.378   2.778
    9        1.006   1.389   0.375   2.770
   10        1.008   1.400   0.380   2.788
   11        1.004   1.380   0.372   2.755
   12        1.007   1.397   0.379   2.784
   13        1.010   1.407   0.382   2.799
   14        1.007   1.398   0.379   2.784
   15        1.004   1.381   0.371   2.757
   16        1.013   1.415   0.393   2.821
   17        1.006   1.389   0.375   2.770
   18        1.009   1.404   0.382   2.795
   19        1.047   1.397   0.394   2.838
   20        1.000   1.363   0.371   2.734
   21        1.005   1.380   0.372   2.756
   22        1.019   1.347   0.364   2.730
   23        1.020   1.407   0.386   2.813
   24        1.002   1.370   0.368   2.740
   25        1.010   1.405   0.384   2.799
   26        1.002   1.322   0.353   2.678
   27        1.007   1.395   0.378   2.780
   28        1.008   1.399   0.380   2.787
   29        1.005   1.386   0.374   2.765
   30        1.006   1.393   0.377   2.777
   31        1.013   1.403   0.388   2.804
   32        1.006   1.392   0.377   2.776
   33        1.006   1.387   0.374   2.766
   34        1.039   1.448   0.435   2.922
   35        0.998   1.351   0.362   2.712
   36        1.008   1.400   0.379   2.787
   37        1.040   1.371   0.385   2.796
   38        1.025   1.409   0.386   2.820
   39        1.001   1.357   0.361   2.719
   40        1.014   1.425   0.393   2.832
   41        1.007   1.368   0.364   2.739
   42        1.008   1.400   0.381   2.789
   43        1.011   1.405   0.382   2.798
   44        1.007   1.397   0.379   2.784
   45        1.005   1.383   0.372   2.759
   46        1.004   1.380   0.372   2.756
   47        1.006   1.394   0.378   2.777
   48        1.006   1.391   0.376   2.773
   49        1.014   1.406   0.390   2.811
   50        1.007   1.396   0.379   2.782
   51        1.006   1.392   0.377   2.775
   52        1.008   1.401   0.389   2.798
   53        1.006   1.388   0.375   2.769
   54        1.007   1.392   0.376   2.775
   55        1.007   1.391   0.378   2.776
   56        1.003   1.330   0.356   2.689
   57        1.007   1.395   0.378   2.781
   58        1.005   1.385   0.374   2.764
   59        1.007   1.398   0.380   2.785
   60        1.007   1.398   0.380   2.785
   61        1.006   1.391   0.376   2.774
   62        1.005   1.386   0.374   2.765
   63        1.005   1.387   0.374   2.766
   64        1.010   1.402   0.380   2.792
   65        1.004   1.381   0.371   2.756
   66        1.007   1.401   0.381   2.789
   67        1.009   1.408   0.385   2.803
   68        1.007   1.399   0.380   2.786
   69        1.005   1.383   0.373   2.761
   70        1.011   1.412   0.384   2.807
   71        1.004   1.377   0.370   2.750
   72        1.004   1.380   0.371   2.755
   73        1.008   1.403   0.381   2.792
   74        1.005   1.387   0.375   2.767
   75        1.003   1.375   0.369   2.747
   76        1.003   1.374   0.369   2.746
   77        1.006   1.394   0.378   2.778
   78        1.007   1.395   0.378   2.779
   79        1.007   1.398   0.381   2.785
   80        1.006   1.403   0.385   2.794
   81        1.006   1.389   0.375   2.770
   82        1.006   1.389   0.377   2.772
   83        0.999   1.343   0.356   2.698
   84        1.008   1.396   0.378   2.782
   85        1.006   1.391   0.377   2.774
   86        1.007   1.397   0.379   2.783
   87        1.004   1.375   0.369   2.748
   88        1.004   1.378   0.370   2.752
   89        1.007   1.399   0.380   2.786
   90        1.004   1.378   0.370   2.752
   91        1.005   1.385   0.373   2.762
   92        1.008   1.400   0.380   2.788
   93        1.006   1.388   0.375   2.769
   94        1.013   1.410   0.393   2.815
   95        1.011   1.406   0.393   2.811
   96        1.004   1.375   0.369   2.747
   97        1.001   1.326   0.358   2.685
   98        1.013   1.272   0.383   2.667
   99        1.003   1.374   0.371   2.748
  100        1.007   1.393   0.378   2.778
  101        1.015   1.395   0.382   2.792
  102        1.009   1.414   0.388   2.811
  103        1.007   1.396   0.378   2.781
  104        1.007   1.390   0.376   2.774
  105        1.004   1.379   0.371   2.753
  106        1.004   1.380   0.371   2.756
  107        1.005   1.383   0.373   2.761
  108        1.007   1.400   0.381   2.788
  109        1.011   1.387   0.381   2.779
  110        1.006   1.385   0.382   2.774
  111        1.005   1.383   0.372   2.761
  112        1.004   1.383   0.383   2.770
  113        1.008   1.348   0.370   2.725
  114        1.008   1.398   0.379   2.785
  115        1.004   1.379   0.373   2.756
  116        1.017   1.392   0.386   2.795
  117        1.008   1.402   0.381   2.791
  118        1.006   1.393   0.378   2.777
  119        1.008   1.395   0.377   2.780
  120        1.006   1.388   0.375   2.769
  121        1.005   1.383   0.372   2.760
  122        1.004   1.376   0.369   2.749
  123        1.005   1.388   0.375   2.769
  124        1.006   1.389   0.375   2.770
  125        1.006   1.393   0.377   2.777
  126        1.005   1.387   0.374   2.766
  127        1.005   1.385   0.373   2.763
  128        1.005   1.382   0.373   2.761
  129        1.005   1.382   0.372   2.759
  130        1.004   1.382   0.373   2.759
  131        1.008   1.404   0.383   2.795
  132        1.004   1.376   0.369   2.749
  133        1.006   1.390   0.376   2.771
  134        1.008   1.399   0.380   2.787
  135        1.004   1.381   0.372   2.757
  136        1.005   1.386   0.374   2.764
  137        1.007   1.397   0.378   2.783
  138        1.004   1.379   0.371   2.753
  139        1.004   1.381   0.372   2.757
  140        1.005   1.384   0.374   2.762
  141        1.004   1.381   0.371   2.756
  142        1.006   1.392   0.377   2.775
  143        1.004   1.381   0.372   2.757
  144        1.006   1.387   0.374   2.766
  145        1.007   1.395   0.378   2.780
  146        1.007   1.392   0.376   2.774
  147        1.004   1.381   0.372   2.757
  148        1.005   1.388   0.374   2.767
  149        1.007   1.395   0.378   2.779
  150        1.004   1.379   0.371   2.754
  151        1.239   2.453   0.000   3.693
  152        1.239   2.454   0.000   3.694
  153        1.239   2.450   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.240   2.449   0.000   3.689
  156        1.240   2.448   0.000   3.687
  157        1.239   2.456   0.000   3.695
  158        1.240   2.445   0.000   3.685
  159        1.240   2.448   0.000   3.688
  160        1.239   2.453   0.000   3.692
  161        1.239   2.452   0.000   3.691
  162        1.239   2.449   0.000   3.688
  163        1.239   2.450   0.000   3.689
  164        1.239   2.457   0.000   3.696
  165        1.239   2.453   0.000   3.692
  166        1.240   2.453   0.000   3.694
  167        1.239   2.459   0.000   3.698
  168        1.240   2.450   0.000   3.690
  169        1.242   2.440   0.000   3.682
  170        1.246   2.459   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.444   0.000   3.684
  173        1.255   2.401   0.000   3.656
  174        1.241   2.465   0.000   3.706
  175        1.240   2.449   0.000   3.689
  176        1.243   2.452   0.000   3.695
  177        1.241   2.445   0.000   3.685
  178        1.239   2.454   0.000   3.693
  179        1.239   2.456   0.000   3.696
  180        1.240   2.449   0.000   3.689
  181        1.241   2.446   0.000   3.687
  182        1.239   2.454   0.000   3.693
  183        1.240   2.453   0.000   3.693
  184        1.240   2.454   0.000   3.694
  185        1.248   2.435   0.000   3.683
  186        1.241   2.441   0.000   3.681
  187        1.242   2.443   0.000   3.684
  188        1.257   2.402   0.000   3.660
  189        1.241   2.462   0.000   3.704
  190        1.239   2.454   0.000   3.694
  191        1.244   2.443   0.000   3.687
  192        1.240   2.447   0.000   3.687
  193        1.240   2.452   0.000   3.691
  194        1.240   2.448   0.000   3.688
  195        1.239   2.452   0.000   3.692
  196        1.239   2.448   0.000   3.688
  197        1.239   2.446   0.000   3.686
  198        1.239   2.454   0.000   3.693
  199        1.240   2.448   0.000   3.688
  200        1.239   2.454   0.000   3.693
  201        1.240   2.450   0.000   3.689
  202        1.240   2.450   0.000   3.690
  203        1.240   2.451   0.000   3.690
  204        1.240   2.446   0.000   3.686
  205        1.239   2.454   0.000   3.693
  206        1.242   2.463   0.000   3.705
  207        1.240   2.443   0.000   3.683
  208        1.239   2.453   0.000   3.692
  209        1.240   2.446   0.000   3.686
  210        1.239   2.453   0.000   3.693
  211        1.239   2.450   0.000   3.689
  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   3.689
  215        1.239   2.451   0.000   3.691
  216        1.239   2.450   0.000   3.689
  217        1.240   2.453   0.000   3.693
  218        1.240   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.450   0.000   3.690
  221        1.239   2.458   0.000   3.697
  222        1.239   2.450   0.000   3.689
  223        1.239   2.451   0.000   3.690
  224        1.239   2.454   0.000   3.693
  225        1.239   2.450   0.000   3.690
  226        1.242   2.451   0.000   3.693
  227        1.239   2.453   0.000   3.692
  228        1.239   2.455   0.000   3.694
  229        1.243   2.465   0.000   3.707
  230        1.239   2.450   0.000   3.689
  231        1.240   2.446   0.000   3.686
  232        1.242   2.452   0.000   3.694
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.691
  235        1.240   2.451   0.000   3.690
  236        1.240   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.689
  238        1.239   2.451   0.000   3.690
  239        1.239   2.454   0.000   3.693
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.452   0.000   3.691
  243        1.239   2.454   0.000   3.693
  244        1.258   2.426   0.000   3.684
  245        1.244   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.252   2.404   0.000   3.656
  248        1.248   2.457   0.000   3.705
  249        1.240   2.446   0.000   3.686
  250        1.241   2.453   0.000   3.694
  251        1.252   2.396   0.000   3.648
  252        1.239   2.454   0.000   3.693
  253        1.239   2.457   0.000   3.696
  254        1.240   2.445   0.000   3.685
  255        1.239   2.450   0.000   3.689
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.694
  258        1.239   2.453   0.000   3.692
  259        1.251   2.424   0.000   3.675
  260        1.243   2.448   0.000   3.691
  261        1.239   2.449   0.000   3.688
  262        1.246   2.441   0.000   3.687
  263        1.247   2.441   0.000   3.687
  264        1.240   2.452   0.000   3.691
  265        1.244   2.458   0.000   3.703
  266        1.252   2.400   0.000   3.652
  267        1.240   2.452   0.000   3.692
  268        1.241   2.458   0.000   3.699
  269        1.240   2.453   0.000   3.693
  270        1.239   2.456   0.000   3.695
  271        1.240   2.456   0.000   3.695
  272        1.239   2.454   0.000   3.694
  273        1.239   2.452   0.000   3.691
  274        1.242   2.452   0.000   3.694
  275        1.239   2.451   0.000   3.691
  276        1.239   2.454   0.000   3.694
  277        1.239   2.454   0.000   3.693
  278        1.239   2.450   0.000   3.690
  279        1.240   2.448   0.000   3.688
  280        1.242   2.453   0.000   3.695
  281        1.240   2.448   0.000   3.688
  282        1.240   2.447   0.000   3.686
  283        1.240   2.456   0.000   3.696
  284        1.240   2.447   0.000   3.687
  285        1.239   2.452   0.000   3.691
  286        1.239   2.455   0.000   3.695
  287        1.240   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.691
  289        1.240   2.454   0.000   3.694
  290        1.240   2.449   0.000   3.688
  291        1.239   2.453   0.000   3.692
  292        1.239   2.457   0.000   3.696
  293        1.239   2.453   0.000   3.692
  294        1.239   2.451   0.000   3.690
  295        1.239   2.458   0.000   3.698
  296        1.239   2.450   0.000   3.690
  297        1.239   2.452   0.000   3.691
  298        1.240   2.457   0.000   3.697
  299        1.240   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.216 575.557  56.504 969.277



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40        0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000   0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -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      0.1360
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8054: real time      1.8197
    FORCOR:  cpu time      1.2076: real time      1.2114
    FORHAR:  cpu time      0.0707: real time      0.0710
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.33121154 eV

  energy  without entropy=    -1811.33121154  energy(sigma->0) =    -1811.33121154
 
 d Force = 0.3777918E-02[ 0.486E-03, 0.707E-02]  d Energy = 0.3876245E-02-0.983E-04
 d Force =-0.2802039E+00[-0.290E+00,-0.270E+00]  d Ewald  =-0.2802045E+00 0.617E-06


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


    POTLOK:  cpu time      1.1572: real time      1.1613


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.641622    0.154584
  FORCE total and by dimension    2.677481    0.632402
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6969: real time     11.0127
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135882.16 KBytes
  max/ min on nodes  :       6984.39       4306.55

    ORTHCH:  cpu time      0.7256: real time      0.7299
     LOOP+:  cpu time     40.4079: real time     40.9361


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


    POTLOK:  cpu time      0.1491: real time      0.1502
    SETDIJ:  cpu time      1.0054: real time      1.0082
     EDDAV:  cpu time      7.3088: real time      7.3671
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1392: real time      0.1399
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.6060: real time      8.6691

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1310340E+00  (-0.6297993E+01)
 number of electron    1199.9999936 magnetization       0.0000000
 augmentation part      -31.8486344 magnetization       0.0000423

  free energy =  -0.181146230942E+04  energy without entropy=  -0.181146230942E+04


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




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


    POTLOK:  cpu time      0.1767: real time      0.1778
    SETDIJ:  cpu time      1.0141: real time      1.0168
    EDDIAG:  cpu time      0.8222: real time      0.8292
  RMM-DIIS:  cpu time      3.4633: real time      3.4874
    ORTHCH:  cpu time      0.1578: real time      0.1587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1399: real time      0.1407
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7780: real time      5.8145

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7488299E-01  (-0.9985125E-01)
 number of electron    1199.9999936 magnetization       0.0000000
 augmentation part      -31.8429201 magnetization       0.0000270

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0107
  1.0107

  free energy =  -0.181153719241E+04  energy without entropy=  -0.181153719241E+04


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




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


    POTLOK:  cpu time      0.1641: real time      0.1651
    SETDIJ:  cpu time      0.9987: real time      1.0015
    EDDIAG:  cpu time      0.7412: real time      0.7462
  RMM-DIIS:  cpu time      3.6273: real time      3.6535
    ORTHCH:  cpu time      0.1638: real time      0.1649
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1394: real time      0.1401
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8380: real time      5.8749

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.6719171E-02  (-0.1449531E-01)
 number of electron    1199.9999936 magnetization       0.0000000
 augmentation part      -31.8433564 magnetization       0.0000182

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2027
  1.2027  1.2027

  free energy =  -0.181154391158E+04  energy without entropy=  -0.181154391158E+04


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




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


    POTLOK:  cpu time      0.1545: real time      0.1753
    SETDIJ:  cpu time      1.0055: real time      1.0080
    EDDIAG:  cpu time      0.7419: real time      0.7467
  RMM-DIIS:  cpu time      3.4500: real time      3.4731
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1390: real time      0.1398
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6518: real time      5.7047

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.3508237E-02  (-0.1944931E-02)
 number of electron    1199.9999936 magnetization      -0.0000000
 augmentation part      -31.8490092 magnetization       0.0000152

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4456
  2.1283  0.9201  1.2885

  free energy =  -0.181154040335E+04  energy without entropy=  -0.181154040335E+04


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




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


    POTLOK:  cpu time      0.1474: real time      0.1483
    SETDIJ:  cpu time      1.0046: real time      1.0086
    EDDIAG:  cpu time      0.7403: real time      0.7451
  RMM-DIIS:  cpu time      3.4791: real time      3.5047
    ORTHCH:  cpu time      0.1613: real time      0.1622
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1394: real time      0.1400
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6768: real time      5.7136

 eigenvalue-minimisations  :  3405
 total energy-change (2. order) : 0.2186320E-03  (-0.6914606E-03)
 number of electron    1199.9999936 magnetization       0.0000000
 augmentation part      -31.8514192 magnetization       0.0000155

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  2.1401  0.8792  1.3545  1.3545

  free energy =  -0.181154018471E+04  energy without entropy=  -0.181154018471E+04


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




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


    POTLOK:  cpu time      0.1483: real time      0.1493
    SETDIJ:  cpu time      0.9982: real time      1.0033
    EDDIAG:  cpu time      0.7445: real time      0.7492
  RMM-DIIS:  cpu time      3.3377: real time      3.3605
    ORTHCH:  cpu time      0.1592: real time      0.1601
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.3888: real time      5.4233

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.1313176E-03  (-0.1823206E-03)
 number of electron    1199.9999936 magnetization       0.0000000
 augmentation part      -31.8514192 magnetization       0.0000155

  free energy =  -0.181154031603E+04  energy without entropy=  -0.181154031603E+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   1.385   0.374   2.763
    3        1.007   1.394   0.378   2.778
    4        1.007   1.400   0.381   2.788
    5        1.006   1.390   0.375   2.771
    6        1.007   1.394   0.378   2.778
    7        1.007   1.395   0.378   2.780
    8        1.006   1.393   0.377   2.777
    9        1.006   1.390   0.376   2.772
   10        1.007   1.393   0.376   2.776
   11        1.005   1.385   0.374   2.763
   12        1.006   1.393   0.377   2.777
   13        1.011   1.409   0.384   2.804
   14        1.006   1.395   0.378   2.779
   15        1.005   1.384   0.373   2.762
   16        1.012   1.411   0.391   2.814
   17        1.005   1.387   0.374   2.767
   18        1.008   1.400   0.380   2.788
   19        1.046   1.394   0.392   2.832
   20        1.001   1.373   0.376   2.751
   21        1.004   1.376   0.370   2.751
   22        1.018   1.347   0.364   2.728
   23        1.021   1.411   0.388   2.819
   24        1.002   1.366   0.366   2.734
   25        1.010   1.404   0.383   2.797
   26        1.002   1.317   0.350   2.669
   27        1.007   1.395   0.378   2.779
   28        1.009   1.401   0.381   2.790
   29        1.006   1.390   0.376   2.772
   30        1.006   1.390   0.376   2.772
   31        1.014   1.407   0.391   2.812
   32        1.007   1.395   0.378   2.780
   33        1.006   1.388   0.374   2.768
   34        1.037   1.441   0.432   2.911
   35        0.999   1.356   0.365   2.720
   36        1.009   1.404   0.381   2.795
   37        1.036   1.358   0.377   2.771
   38        1.026   1.415   0.389   2.829
   39        1.002   1.366   0.366   2.734
   40        1.013   1.421   0.391   2.825
   41        1.007   1.373   0.367   2.747
   42        1.007   1.398   0.380   2.785
   43        1.010   1.405   0.382   2.798
   44        1.007   1.396   0.379   2.782
   45        1.005   1.383   0.372   2.761
   46        1.005   1.383   0.373   2.760
   47        1.007   1.399   0.380   2.786
   48        1.006   1.388   0.374   2.768
   49        1.014   1.407   0.390   2.811
   50        1.006   1.389   0.375   2.770
   51        1.005   1.386   0.373   2.764
   52        1.009   1.405   0.391   2.805
   53        1.006   1.388   0.375   2.769
   54        1.006   1.390   0.375   2.772
   55        1.008   1.397   0.381   2.786
   56        1.002   1.323   0.353   2.678
   57        1.007   1.396   0.379   2.782
   58        1.005   1.384   0.373   2.761
   59        1.006   1.393   0.377   2.776
   60        1.006   1.388   0.375   2.768
   61        1.006   1.392   0.377   2.775
   62        1.006   1.390   0.376   2.771
   63        1.005   1.386   0.374   2.765
   64        1.010   1.405   0.381   2.796
   65        1.004   1.381   0.372   2.757
   66        1.006   1.389   0.375   2.770
   67        1.008   1.403   0.383   2.794
   68        1.006   1.394   0.378   2.778
   69        1.005   1.382   0.372   2.758
   70        1.011   1.415   0.386   2.813
   71        1.004   1.384   0.373   2.761
   72        1.005   1.383   0.372   2.760
   73        1.008   1.405   0.382   2.796
   74        1.005   1.383   0.373   2.760
   75        1.004   1.380   0.371   2.755
   76        1.003   1.377   0.370   2.750
   77        1.006   1.394   0.378   2.779
   78        1.006   1.393   0.377   2.777
   79        1.007   1.399   0.381   2.787
   80        1.006   1.403   0.384   2.793
   81        1.005   1.386   0.374   2.765
   82        1.006   1.387   0.376   2.769
   83        0.999   1.343   0.356   2.698
   84        1.008   1.397   0.379   2.784
   85        1.005   1.388   0.375   2.769
   86        1.007   1.398   0.380   2.785
   87        1.004   1.375   0.369   2.748
   88        1.005   1.387   0.374   2.766
   89        1.007   1.396   0.379   2.782
   90        1.004   1.380   0.371   2.755
   91        1.005   1.390   0.375   2.770
   92        1.009   1.405   0.383   2.797
   93        1.006   1.389   0.375   2.771
   94        1.013   1.405   0.390   2.807
   95        1.012   1.408   0.394   2.813
   96        1.004   1.377   0.370   2.751
   97        1.001   1.320   0.355   2.676
   98        1.012   1.264   0.379   2.655
   99        1.002   1.370   0.369   2.742
  100        1.008   1.396   0.380   2.783
  101        1.017   1.394   0.382   2.793
  102        1.008   1.408   0.384   2.800
  103        1.007   1.393   0.377   2.777
  104        1.008   1.397   0.379   2.784
  105        1.004   1.378   0.370   2.752
  106        1.005   1.382   0.372   2.760
  107        1.005   1.384   0.373   2.762
  108        1.007   1.395   0.378   2.780
  109        1.011   1.391   0.383   2.785
  110        1.006   1.382   0.381   2.769
  111        1.005   1.388   0.375   2.768
  112        1.006   1.384   0.383   2.773
  113        1.005   1.337   0.363   2.705
  114        1.009   1.400   0.379   2.788
  115        1.004   1.381   0.373   2.759
  116        1.016   1.397   0.388   2.801
  117        1.008   1.404   0.382   2.795
  118        1.006   1.391   0.376   2.773
  119        1.008   1.393   0.376   2.777
  120        1.006   1.387   0.374   2.767
  121        1.005   1.387   0.374   2.767
  122        1.004   1.381   0.372   2.757
  123        1.005   1.384   0.373   2.762
  124        1.006   1.387   0.374   2.767
  125        1.005   1.382   0.372   2.759
  126        1.006   1.390   0.376   2.772
  127        1.005   1.385   0.373   2.763
  128        1.004   1.380   0.373   2.757
  129        1.006   1.387   0.374   2.767
  130        1.005   1.384   0.374   2.763
  131        1.009   1.408   0.385   2.802
  132        1.005   1.380   0.371   2.756
  133        1.006   1.392   0.377   2.774
  134        1.008   1.403   0.382   2.793
  135        1.004   1.381   0.372   2.757
  136        1.005   1.389   0.375   2.770
  137        1.007   1.399   0.379   2.785
  138        1.005   1.384   0.373   2.762
  139        1.005   1.384   0.373   2.761
  140        1.005   1.387   0.375   2.768
  141        1.005   1.382   0.372   2.759
  142        1.005   1.385   0.373   2.763
  143        1.005   1.381   0.372   2.758
  144        1.005   1.385   0.373   2.764
  145        1.007   1.396   0.378   2.780
  146        1.007   1.394   0.377   2.778
  147        1.004   1.384   0.373   2.761
  148        1.006   1.392   0.377   2.774
  149        1.007   1.396   0.378   2.781
  150        1.004   1.384   0.373   2.762
  151        1.239   2.455   0.000   3.694
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.456   0.000   3.695
  155        1.240   2.451   0.000   3.690
  156        1.240   2.446   0.000   3.685
  157        1.239   2.455   0.000   3.694
  158        1.240   2.445   0.000   3.685
  159        1.240   2.449   0.000   3.689
  160        1.239   2.455   0.000   3.695
  161        1.239   2.453   0.000   3.692
  162        1.239   2.448   0.000   3.688
  163        1.239   2.452   0.000   3.691
  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   2.459   0.000   3.698
  168        1.240   2.449   0.000   3.689
  169        1.242   2.440   0.000   3.682
  170        1.246   2.453   0.000   3.699
  171        1.240   2.446   0.000   3.686
  172        1.241   2.443   0.000   3.684
  173        1.255   2.400   0.000   3.655
  174        1.241   2.466   0.000   3.707
  175        1.240   2.454   0.000   3.694
  176        1.243   2.460   0.000   3.702
  177        1.241   2.442   0.000   3.683
  178        1.239   2.454   0.000   3.693
  179        1.239   2.458   0.000   3.698
  180        1.239   2.451   0.000   3.690
  181        1.241   2.448   0.000   3.689
  182        1.239   2.454   0.000   3.693
  183        1.240   2.453   0.000   3.692
  184        1.240   2.454   0.000   3.694
  185        1.249   2.427   0.000   3.676
  186        1.241   2.441   0.000   3.681
  187        1.242   2.441   0.000   3.683
  188        1.258   2.406   0.000   3.664
  189        1.241   2.464   0.000   3.705
  190        1.239   2.453   0.000   3.692
  191        1.245   2.444   0.000   3.688
  192        1.240   2.445   0.000   3.684
  193        1.240   2.450   0.000   3.690
  194        1.240   2.449   0.000   3.689
  195        1.239   2.453   0.000   3.692
  196        1.239   2.450   0.000   3.689
  197        1.239   2.449   0.000   3.688
  198        1.239   2.457   0.000   3.696
  199        1.241   2.448   0.000   3.688
  200        1.239   2.454   0.000   3.693
  201        1.240   2.452   0.000   3.692
  202        1.240   2.451   0.000   3.691
  203        1.239   2.449   0.000   3.689
  204        1.240   2.451   0.000   3.691
  205        1.239   2.451   0.000   3.691
  206        1.242   2.461   0.000   3.703
  207        1.240   2.443   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.446   0.000   3.685
  210        1.239   2.453   0.000   3.692
  211        1.239   2.453   0.000   3.692
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.454   0.000   3.693
  216        1.239   2.447   0.000   3.687
  217        1.240   2.450   0.000   3.689
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.693
  220        1.239   2.451   0.000   3.691
  221        1.239   2.454   0.000   3.693
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   0.000   3.691
  224        1.239   2.454   0.000   3.693
  225        1.239   2.451   0.000   3.691
  226        1.242   2.447   0.000   3.689
  227        1.239   2.454   0.000   3.693
  228        1.239   2.454   0.000   3.694
  229        1.242   2.463   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   2.450   0.000   3.692
  233        1.240   2.453   0.000   3.693
  234        1.239   2.454   0.000   3.693
  235        1.240   2.451   0.000   3.691
  236        1.240   2.450   0.000   3.690
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.453   0.000   3.692
  240        1.239   2.451   0.000   3.691
  241        1.239   2.459   0.000   3.697
  242        1.239   2.451   0.000   3.690
  243        1.239   2.452   0.000   3.692
  244        1.258   2.424   0.000   3.682
  245        1.244   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.252   2.406   0.000   3.658
  248        1.248   2.452   0.000   3.700
  249        1.240   2.448   0.000   3.688
  250        1.241   2.454   0.000   3.696
  251        1.252   2.398   0.000   3.650
  252        1.239   2.456   0.000   3.695
  253        1.239   2.459   0.000   3.698
  254        1.240   2.446   0.000   3.686
  255        1.239   2.448   0.000   3.688
  256        1.243   2.453   0.000   3.696
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.249   2.429   0.000   3.678
  260        1.243   2.447   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.247   2.439   0.000   3.686
  263        1.246   2.444   0.000   3.690
  264        1.239   2.453   0.000   3.693
  265        1.244   2.457   0.000   3.701
  266        1.252   2.402   0.000   3.653
  267        1.239   2.451   0.000   3.691
  268        1.240   2.458   0.000   3.699
  269        1.240   2.449   0.000   3.689
  270        1.239   2.452   0.000   3.691
  271        1.240   2.453   0.000   3.693
  272        1.239   2.452   0.000   3.691
  273        1.239   2.453   0.000   3.692
  274        1.242   2.453   0.000   3.695
  275        1.239   2.451   0.000   3.690
  276        1.239   2.454   0.000   3.693
  277        1.239   2.455   0.000   3.694
  278        1.239   2.451   0.000   3.691
  279        1.240   2.450   0.000   3.690
  280        1.242   2.455   0.000   3.697
  281        1.240   2.449   0.000   3.689
  282        1.239   2.448   0.000   3.687
  283        1.239   2.456   0.000   3.695
  284        1.240   2.446   0.000   3.686
  285        1.239   2.449   0.000   3.688
  286        1.239   2.458   0.000   3.697
  287        1.239   2.450   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.240   2.454   0.000   3.693
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.456   0.000   3.695
  293        1.239   2.453   0.000   3.692
  294        1.239   2.449   0.000   3.689
  295        1.239   2.456   0.000   3.695
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.691
  298        1.240   2.456   0.000   3.696
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.207 575.571  56.502 969.280



 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      0.1332: real time      0.1339
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8440: real time      1.8550
    FORCOR:  cpu time      1.2322: real time      1.2393
    FORHAR:  cpu time      0.0777: real time      0.0780
    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  =     -1811.54031603 eV

  energy  without entropy=    -1811.54031603  energy(sigma->0) =    -1811.54031603
 
 d Force = 0.2087903E+00[ 0.568E-01, 0.361E+00]  d Energy = 0.2091045E+00-0.314E-03
 d Force =-0.3736861E+00[-0.659E+00,-0.882E-01]  d Ewald  =-0.3740067E+00 0.321E-03


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


    POTLOK:  cpu time      1.1619: real time      1.1700


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.265557    0.100202
  FORCE total and by dimension    1.735556    0.247600
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.209104  1 .order   -0.208790   -0.360827   -0.056754
  (g-gl).g = 0.338E+00      g.g   = 0.346E+00  gl.gl    = 0.674E+00
 g(Force)  = 0.346E+00   g(Stress)= 0.000E+00 ortho     = 0.453E-02
 gamma     =   0.50098
 trial     =   1.03651
 opt step  =   1.22997  (harmonic =   1.22997) maximal distance =0.03338434
 next E    = -1811.545298   (d E  =  -0.21409)


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


    WAVPRE:  cpu time      0.0608: real time      0.0659
    FEWALD:  cpu time      0.0096: real time      0.0096

 real space projection operators:
  total allocation   :     135887.04 KBytes
  max/ min on nodes  :       6984.23       4306.76

    ORTHCH:  cpu time      0.7223: real time      0.7265
     LOOP+:  cpu time     42.2804: real time     42.5843


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


    POTLOK:  cpu time      0.1506: real time      0.1518
    SETDIJ:  cpu time      1.0086: real time      1.0112
     EDDAV:  cpu time      6.7379: real time      6.7811
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1378: real time      0.1385
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.0384: real time      8.0862

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.2780731E-02  (-0.2196163E+00)
 number of electron    1199.9999934 magnetization       0.0000000
 augmentation part      -31.8489831 magnetization       0.0000216

  free energy =  -0.181154296545E+04  energy without entropy=  -0.181154296544E+04


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




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


    POTLOK:  cpu time      0.1488: real time      0.1498
    SETDIJ:  cpu time      1.0053: real time      1.0077
    EDDIAG:  cpu time      0.7529: real time      0.7576
  RMM-DIIS:  cpu time      3.4519: real time      3.4805
    ORTHCH:  cpu time      0.1622: real time      0.1631
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1387: real time      0.1394
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6636: real time      5.7019

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2703463E-02  (-0.3512361E-02)
 number of electron    1199.9999934 magnetization       0.0000000
 augmentation part      -31.8490844 magnetization       0.0000138

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

  free energy =  -0.181154566891E+04  energy without entropy=  -0.181154566891E+04


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




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


    POTLOK:  cpu time      0.1496: real time      0.1507
    SETDIJ:  cpu time      1.0035: real time      1.0119
    EDDIAG:  cpu time      0.9480: real time      0.9530
  RMM-DIIS:  cpu time      3.6530: real time      3.6837
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1448: real time      0.1455
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.0608: real time      6.1075

 eigenvalue-minimisations  :  3579
 total energy-change (2. order) :-0.2870150E-03  (-0.5284530E-03)
 number of electron    1199.9999934 magnetization       0.0000000
 augmentation part      -31.8493724 magnetization       0.0000073

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2417
  1.2417  1.2417

  free energy =  -0.181154595592E+04  energy without entropy=  -0.181154595592E+04


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




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


    POTLOK:  cpu time      0.1729: real time      0.1745
    SETDIJ:  cpu time      1.0078: real time      1.0106
    EDDIAG:  cpu time      0.7491: real time      0.7538
  RMM-DIIS:  cpu time      2.7676: real time      2.7865
    ORTHCH:  cpu time      0.1583: real time      0.1596
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.8565: real time      4.8859

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.1164303E-03  (-0.7146596E-04)
 number of electron    1199.9999934 magnetization       0.0000000
 augmentation part      -31.8493724 magnetization       0.0000073

  free energy =  -0.181154583949E+04  energy without entropy=  -0.181154583949E+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   1.384   0.373   2.762
    3        1.007   1.395   0.378   2.779
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.774
    6        1.006   1.393   0.377   2.777
    7        1.007   1.395   0.378   2.780
    8        1.006   1.393   0.377   2.777
    9        1.006   1.390   0.376   2.772
   10        1.007   1.391   0.376   2.774
   11        1.005   1.386   0.374   2.764
   12        1.006   1.393   0.377   2.776
   13        1.011   1.410   0.384   2.805
   14        1.006   1.394   0.378   2.778
   15        1.005   1.385   0.373   2.762
   16        1.012   1.410   0.391   2.812
   17        1.005   1.387   0.374   2.766
   18        1.008   1.399   0.380   2.786
   19        1.046   1.393   0.392   2.831
   20        1.001   1.376   0.377   2.754
   21        1.004   1.376   0.370   2.750
   22        1.017   1.346   0.364   2.727
   23        1.021   1.411   0.388   2.820
   24        1.002   1.366   0.366   2.733
   25        1.010   1.404   0.383   2.797
   26        1.002   1.316   0.350   2.668
   27        1.007   1.395   0.378   2.779
   28        1.009   1.401   0.381   2.791
   29        1.006   1.391   0.376   2.773
   30        1.006   1.390   0.375   2.771
   31        1.014   1.408   0.391   2.813
   32        1.007   1.395   0.378   2.780
   33        1.006   1.388   0.374   2.768
   34        1.037   1.440   0.431   2.909
   35        0.999   1.357   0.366   2.722
   36        1.009   1.405   0.382   2.796
   37        1.035   1.355   0.376   2.766
   38        1.026   1.416   0.389   2.830
   39        1.002   1.368   0.367   2.737
   40        1.013   1.420   0.390   2.823
   41        1.007   1.374   0.367   2.749
   42        1.007   1.398   0.380   2.785
   43        1.010   1.405   0.382   2.798
   44        1.007   1.396   0.379   2.782
   45        1.005   1.383   0.372   2.761
   46        1.005   1.383   0.373   2.761
   47        1.007   1.400   0.381   2.788
   48        1.005   1.387   0.374   2.767
   49        1.014   1.407   0.391   2.811
   50        1.005   1.387   0.375   2.767
   51        1.005   1.384   0.373   2.762
   52        1.010   1.406   0.391   2.807
   53        1.006   1.388   0.375   2.769
   54        1.006   1.390   0.375   2.771
   55        1.008   1.398   0.382   2.788
   56        1.002   1.322   0.352   2.676
   57        1.007   1.396   0.379   2.782
   58        1.005   1.383   0.373   2.760
   59        1.006   1.392   0.377   2.775
   60        1.005   1.386   0.374   2.765
   61        1.006   1.392   0.377   2.775
   62        1.006   1.391   0.376   2.773
   63        1.005   1.386   0.374   2.765
   64        1.010   1.405   0.382   2.797
   65        1.004   1.381   0.372   2.757
   66        1.005   1.387   0.374   2.766
   67        1.008   1.402   0.382   2.792
   68        1.006   1.393   0.377   2.777
   69        1.005   1.381   0.372   2.757
   70        1.011   1.416   0.387   2.814
   71        1.005   1.385   0.374   2.763
   72        1.005   1.384   0.373   2.761
   73        1.009   1.405   0.382   2.796
   74        1.005   1.382   0.372   2.759
   75        1.004   1.381   0.371   2.757
   76        1.003   1.377   0.371   2.751
   77        1.006   1.394   0.378   2.779
   78        1.006   1.393   0.377   2.776
   79        1.007   1.399   0.381   2.787
   80        1.006   1.403   0.384   2.793
   81        1.005   1.385   0.373   2.764
   82        1.006   1.387   0.376   2.768
   83        0.999   1.343   0.356   2.698
   84        1.008   1.397   0.379   2.784
   85        1.005   1.388   0.375   2.768
   86        1.007   1.398   0.380   2.786
   87        1.004   1.375   0.369   2.748
   88        1.005   1.389   0.375   2.769
   89        1.007   1.396   0.379   2.781
   90        1.004   1.381   0.371   2.756
   91        1.006   1.391   0.376   2.772
   92        1.009   1.406   0.384   2.799
   93        1.006   1.390   0.375   2.771
   94        1.012   1.404   0.390   2.806
   95        1.012   1.408   0.394   2.814
   96        1.004   1.378   0.370   2.752
   97        1.001   1.319   0.354   2.674
   98        1.012   1.262   0.378   2.652
   99        1.002   1.370   0.369   2.740
  100        1.008   1.397   0.380   2.784
  101        1.017   1.394   0.382   2.793
  102        1.008   1.406   0.384   2.798
  103        1.006   1.393   0.377   2.776
  104        1.008   1.398   0.380   2.786
  105        1.004   1.378   0.370   2.752
  106        1.005   1.383   0.373   2.760
  107        1.005   1.384   0.373   2.762
  108        1.006   1.394   0.378   2.778
  109        1.011   1.391   0.383   2.786
  110        1.006   1.382   0.381   2.768
  111        1.006   1.388   0.375   2.769
  112        1.006   1.384   0.384   2.774
  113        1.004   1.335   0.362   2.701
  114        1.009   1.400   0.380   2.788
  115        1.004   1.381   0.373   2.759
  116        1.016   1.398   0.388   2.802
  117        1.008   1.405   0.382   2.795
  118        1.006   1.390   0.376   2.772
  119        1.008   1.392   0.376   2.776
  120        1.006   1.387   0.374   2.767
  121        1.006   1.388   0.375   2.768
  122        1.005   1.382   0.372   2.759
  123        1.004   1.383   0.373   2.761
  124        1.005   1.387   0.374   2.767
  125        1.004   1.380   0.372   2.756
  126        1.006   1.391   0.376   2.773
  127        1.005   1.385   0.373   2.763
  128        1.004   1.380   0.373   2.757
  129        1.006   1.388   0.375   2.768
  130        1.005   1.385   0.374   2.763
  131        1.009   1.409   0.386   2.804
  132        1.005   1.381   0.372   2.757
  133        1.006   1.392   0.377   2.775
  134        1.008   1.404   0.382   2.794
  135        1.004   1.381   0.372   2.757
  136        1.005   1.390   0.376   2.771
  137        1.008   1.399   0.379   2.786
  138        1.005   1.385   0.374   2.763
  139        1.005   1.384   0.373   2.762
  140        1.005   1.388   0.375   2.769
  141        1.005   1.383   0.372   2.760
  142        1.005   1.383   0.373   2.761
  143        1.005   1.381   0.372   2.758
  144        1.005   1.385   0.373   2.763
  145        1.007   1.396   0.378   2.780
  146        1.007   1.394   0.377   2.779
  147        1.005   1.384   0.373   2.762
  148        1.006   1.393   0.377   2.776
  149        1.007   1.396   0.379   2.782
  150        1.005   1.385   0.374   2.763
  151        1.239   2.456   0.000   3.695
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.456   0.000   3.695
  155        1.240   2.451   0.000   3.691
  156        1.240   2.445   0.000   3.685
  157        1.239   2.455   0.000   3.694
  158        1.240   2.445   0.000   3.685
  159        1.240   2.450   0.000   3.689
  160        1.239   2.456   0.000   3.695
  161        1.239   2.453   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   2.454   0.000   3.693
  165        1.239   2.451   0.000   3.691
  166        1.240   2.453   0.000   3.693
  167        1.239   2.459   0.000   3.697
  168        1.240   2.449   0.000   3.689
  169        1.242   2.440   0.000   3.682
  170        1.246   2.452   0.000   3.698
  171        1.240   2.445   0.000   3.686
  172        1.241   2.443   0.000   3.683
  173        1.255   2.399   0.000   3.655
  174        1.241   2.466   0.000   3.707
  175        1.240   2.455   0.000   3.695
  176        1.242   2.461   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.454   0.000   3.693
  179        1.239   2.459   0.000   3.698
  180        1.239   2.451   0.000   3.690
  181        1.241   2.449   0.000   3.689
  182        1.239   2.454   0.000   3.693
  183        1.240   2.452   0.000   3.692
  184        1.240   2.454   0.000   3.694
  185        1.249   2.425   0.000   3.675
  186        1.241   2.441   0.000   3.681
  187        1.242   2.441   0.000   3.683
  188        1.258   2.406   0.000   3.664
  189        1.241   2.464   0.000   3.705
  190        1.239   2.452   0.000   3.692
  191        1.245   2.444   0.000   3.688
  192        1.240   2.444   0.000   3.684
  193        1.240   2.450   0.000   3.689
  194        1.240   2.449   0.000   3.689
  195        1.239   2.453   0.000   3.692
  196        1.239   2.450   0.000   3.689
  197        1.239   2.449   0.000   3.689
  198        1.239   2.458   0.000   3.697
  199        1.241   2.448   0.000   3.688
  200        1.239   2.454   0.000   3.693
  201        1.240   2.452   0.000   3.692
  202        1.240   2.451   0.000   3.691
  203        1.239   2.449   0.000   3.688
  204        1.240   2.452   0.000   3.692
  205        1.239   2.451   0.000   3.690
  206        1.242   2.461   0.000   3.703
  207        1.240   2.443   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.446   0.000   3.685
  210        1.239   2.452   0.000   3.692
  211        1.239   2.453   0.000   3.692
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.454   0.000   3.693
  216        1.239   2.447   0.000   3.686
  217        1.240   2.449   0.000   3.689
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.693
  220        1.239   2.452   0.000   3.691
  221        1.239   2.454   0.000   3.693
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   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   2.446   0.000   3.688
  227        1.239   2.454   0.000   3.693
  228        1.239   2.454   0.000   3.693
  229        1.242   2.462   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   2.450   0.000   3.691
  233        1.240   2.453   0.000   3.693
  234        1.239   2.454   0.000   3.694
  235        1.240   2.451   0.000   3.691
  236        1.240   2.451   0.000   3.691
  237        1.239   2.448   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.453   0.000   3.692
  240        1.239   2.451   0.000   3.691
  241        1.239   2.459   0.000   3.698
  242        1.239   2.451   0.000   3.690
  243        1.239   2.452   0.000   3.691
  244        1.258   2.424   0.000   3.681
  245        1.243   2.443   0.000   3.687
  246        1.240   2.445   0.000   3.685
  247        1.252   2.406   0.000   3.658
  248        1.248   2.451   0.000   3.699
  249        1.240   2.448   0.000   3.688
  250        1.241   2.455   0.000   3.696
  251        1.252   2.398   0.000   3.650
  252        1.239   2.456   0.000   3.695
  253        1.239   2.459   0.000   3.698
  254        1.240   2.446   0.000   3.686
  255        1.239   2.448   0.000   3.687
  256        1.243   2.454   0.000   3.696
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.249   2.430   0.000   3.679
  260        1.243   2.447   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.247   2.438   0.000   3.685
  263        1.246   2.444   0.000   3.690
  264        1.239   2.454   0.000   3.693
  265        1.244   2.457   0.000   3.701
  266        1.252   2.402   0.000   3.654
  267        1.239   2.451   0.000   3.690
  268        1.240   2.458   0.000   3.699
  269        1.240   2.449   0.000   3.689
  270        1.239   2.451   0.000   3.691
  271        1.240   2.453   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.453   0.000   3.692
  274        1.242   2.453   0.000   3.695
  275        1.239   2.451   0.000   3.690
  276        1.239   2.453   0.000   3.693
  277        1.239   2.455   0.000   3.694
  278        1.239   2.451   0.000   3.691
  279        1.240   2.451   0.000   3.690
  280        1.242   2.455   0.000   3.697
  281        1.240   2.449   0.000   3.689
  282        1.239   2.448   0.000   3.687
  283        1.239   2.456   0.000   3.695
  284        1.240   2.446   0.000   3.686
  285        1.239   2.448   0.000   3.688
  286        1.239   2.458   0.000   3.698
  287        1.239   2.450   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.240   2.454   0.000   3.693
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.456   0.000   3.695
  293        1.239   2.453   0.000   3.693
  294        1.239   2.449   0.000   3.688
  295        1.239   2.456   0.000   3.695
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.691
  298        1.240   2.456   0.000   3.696
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.206 575.573  56.503 969.282



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000  -0.000  -0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000   0.000   0.000  -0.000
   72        0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1373: real time      0.1384
    FORLOC:  cpu time      0.0569: real time      0.0571
    FORNL :  cpu time      1.8752: real time      1.8858
    FORCOR:  cpu time      1.2396: real time      1.2452
    FORHAR:  cpu time      0.0706: real time      0.0708
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.54583949 eV

  energy  without entropy=    -1811.54583949  energy(sigma->0) =    -1811.54583949
 
 d Force = 0.5504348E-02[ 0.416E-03, 0.106E-01]  d Energy = 0.5523462E-02-0.191E-04
 d Force =-0.1329420E+00[-0.143E+00,-0.123E+00]  d Ewald  =-0.1329447E+00 0.266E-05


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


    POTLOK:  cpu time      1.1562: real time      1.1598


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.342524    0.115246
  FORCE total and by dimension    1.996122    0.308195
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.0664
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135861.67 KBytes
  max/ min on nodes  :       6983.98       4309.14

    ORTHCH:  cpu time      0.7208: real time      0.7253
     LOOP+:  cpu time     29.9810: real time     30.2040


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


    POTLOK:  cpu time      0.1481: real time      0.1491
    SETDIJ:  cpu time      1.0095: real time      1.0122
     EDDAV:  cpu time      6.0471: real time      6.0873
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1364: real time      0.1371
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.3447: real time      7.3894

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6067809E-01  (-0.4614837E+01)
 number of electron    1199.9999927 magnetization       0.0000000
 augmentation part      -31.8465244 magnetization      -0.0000081

  free energy =  -0.181160663402E+04  energy without entropy=  -0.181160663402E+04


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




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


    POTLOK:  cpu time      0.1668: real time      0.1678
    SETDIJ:  cpu time      1.0161: real time      1.0203
    EDDIAG:  cpu time      0.7701: real time      0.7751
  RMM-DIIS:  cpu time      3.4578: real time      3.4818
    ORTHCH:  cpu time      0.1513: real time      0.2484
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.1372: real time      0.1385
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7029: real time      5.8355

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5536188E-01  (-0.7212164E-01)
 number of electron    1199.9999927 magnetization       0.0000000
 augmentation part      -31.8422324 magnetization      -0.0000059

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0126
  1.0126

  free energy =  -0.181166199590E+04  energy without entropy=  -0.181166199589E+04


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




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


    POTLOK:  cpu time      0.2486: real time      0.2503
    SETDIJ:  cpu time      1.0127: real time      1.0154
    EDDIAG:  cpu time      0.7396: real time      0.7446
  RMM-DIIS:  cpu time      3.6428: real time      3.6705
    ORTHCH:  cpu time      0.1662: real time      0.1674
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1364: real time      0.1372
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.9501: real time      5.9890

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.4683806E-02  (-0.1015993E-01)
 number of electron    1199.9999927 magnetization       0.0000000
 augmentation part      -31.8420918 magnetization      -0.0000100

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2231
  1.2231  1.2231

  free energy =  -0.181166667970E+04  energy without entropy=  -0.181166667970E+04


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




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


    POTLOK:  cpu time      0.1495: real time      0.1504
    SETDIJ:  cpu time      1.0021: real time      1.0049
    EDDIAG:  cpu time      0.7470: real time      0.7520
  RMM-DIIS:  cpu time      3.4707: real time      3.4973
    ORTHCH:  cpu time      0.1571: real time      0.1581
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1367: real time      0.1374
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6672: real time      5.7043

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2512155E-02  (-0.1475885E-02)
 number of electron    1199.9999927 magnetization       0.0000000
 augmentation part      -31.8460480 magnetization      -0.0000111

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4413
  2.1203  0.9118  1.2917

  free energy =  -0.181166416755E+04  energy without entropy=  -0.181166416754E+04


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




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


    POTLOK:  cpu time      0.1786: real time      0.1832
    SETDIJ:  cpu time      1.0095: real time      1.0122
    EDDIAG:  cpu time      0.7432: real time      0.7480
  RMM-DIIS:  cpu time      3.5912: real time      3.6185
    ORTHCH:  cpu time      0.1660: real time      0.1670
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1373: real time      0.1379
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8296: real time      5.8708

 eigenvalue-minimisations  :  3466
 total energy-change (2. order) : 0.3012690E-04  (-0.4894808E-03)
 number of electron    1199.9999927 magnetization       0.0000000
 augmentation part      -31.8475658 magnetization      -0.0000048

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  2.1380  1.3898  1.3898  0.8730

  free energy =  -0.181166413742E+04  energy without entropy=  -0.181166413742E+04


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




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


    POTLOK:  cpu time      0.1496: real time      0.1506
    SETDIJ:  cpu time      1.0094: real time      1.0122
    EDDIAG:  cpu time      0.7585: real time      0.7636
  RMM-DIIS:  cpu time      3.0109: real time      3.0372
    ORTHCH:  cpu time      0.1584: real time      0.1594
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.0875: real time      5.1237

 eigenvalue-minimisations  :  2842
 total energy-change (2. order) :-0.8228331E-04  (-0.1098772E-03)
 number of electron    1199.9999927 magnetization       0.0000000
 augmentation part      -31.8475658 magnetization      -0.0000048

  free energy =  -0.181166421970E+04  energy without entropy=  -0.181166421970E+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   2.754
    3        1.007   1.395   0.378   2.780
    4        1.006   1.397   0.379   2.782
    5        1.006   1.391   0.376   2.774
    6        1.006   1.393   0.377   2.777
    7        1.007   1.394   0.378   2.778
    8        1.006   1.390   0.376   2.772
    9        1.006   1.392   0.377   2.775
   10        1.007   1.394   0.377   2.779
   11        1.004   1.382   0.372   2.759
   12        1.005   1.387   0.374   2.767
   13        1.010   1.403   0.381   2.794
   14        1.005   1.388   0.375   2.769
   15        1.005   1.388   0.375   2.769
   16        1.011   1.404   0.388   2.803
   17        1.005   1.386   0.374   2.765
   18        1.007   1.392   0.377   2.776
   19        1.045   1.394   0.392   2.831
   20        1.002   1.379   0.379   2.760
   21        1.004   1.378   0.371   2.753
   22        1.018   1.353   0.367   2.738
   23        1.021   1.411   0.388   2.820
   24        1.002   1.366   0.366   2.734
   25        1.011   1.413   0.387   2.811
   26        1.002   1.317   0.350   2.669
   27        1.007   1.395   0.378   2.779
   28        1.010   1.409   0.385   2.803
   29        1.005   1.386   0.374   2.766
   30        1.005   1.384   0.373   2.762
   31        1.013   1.404   0.389   2.806
   32        1.007   1.396   0.378   2.781
   33        1.006   1.391   0.376   2.773
   34        1.039   1.442   0.432   2.913
   35        0.998   1.355   0.365   2.719
   36        1.009   1.402   0.380   2.790
   37        1.036   1.364   0.380   2.780
   38        1.025   1.414   0.388   2.827
   39        1.003   1.376   0.371   2.749
   40        1.012   1.415   0.388   2.815
   41        1.008   1.380   0.370   2.759
   42        1.006   1.392   0.377   2.776
   43        1.011   1.410   0.384   2.805
   44        1.006   1.390   0.376   2.772
   45        1.006   1.387   0.374   2.767
   46        1.005   1.385   0.374   2.764
   47        1.006   1.394   0.377   2.777
   48        1.005   1.386   0.374   2.765
   49        1.014   1.404   0.390   2.807
   50        1.005   1.388   0.375   2.768
   51        1.005   1.385   0.373   2.764
   52        1.009   1.404   0.390   2.803
   53        1.007   1.396   0.379   2.781
   54        1.007   1.394   0.377   2.778
   55        1.009   1.400   0.382   2.790
   56        1.002   1.321   0.352   2.674
   57        1.006   1.388   0.375   2.769
   58        1.005   1.387   0.374   2.766
   59        1.005   1.384   0.373   2.762
   60        1.005   1.383   0.372   2.760
   61        1.006   1.390   0.375   2.771
   62        1.006   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.767
   64        1.011   1.410   0.384   2.805
   65        1.005   1.386   0.374   2.766
   66        1.004   1.380   0.371   2.754
   67        1.007   1.394   0.378   2.778
   68        1.006   1.391   0.376   2.773
   69        1.005   1.384   0.373   2.761
   70        1.011   1.411   0.384   2.806
   71        1.005   1.386   0.374   2.765
   72        1.005   1.388   0.374   2.768
   73        1.008   1.400   0.380   2.787
   74        1.004   1.377   0.370   2.751
   75        1.005   1.388   0.375   2.768
   76        1.003   1.379   0.371   2.753
   77        1.006   1.395   0.379   2.780
   78        1.006   1.389   0.375   2.770
   79        1.007   1.401   0.382   2.790
   80        1.006   1.400   0.383   2.788
   81        1.005   1.381   0.371   2.756
   82        1.005   1.383   0.374   2.763
   83        0.999   1.349   0.359   2.707
   84        1.008   1.401   0.380   2.789
   85        1.006   1.391   0.376   2.772
   86        1.008   1.402   0.382   2.793
   87        1.004   1.377   0.370   2.751
   88        1.006   1.395   0.378   2.779
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.767
   91        1.006   1.393   0.377   2.777
   92        1.009   1.407   0.384   2.800
   93        1.006   1.392   0.377   2.775
   94        1.014   1.409   0.392   2.815
   95        1.010   1.393   0.386   2.789
   96        1.004   1.379   0.371   2.754
   97        1.001   1.320   0.355   2.676
   98        1.012   1.260   0.377   2.649
   99        1.002   1.372   0.370   2.745
  100        1.007   1.391   0.378   2.776
  101        1.018   1.395   0.382   2.795
  102        1.007   1.398   0.380   2.785
  103        1.006   1.393   0.377   2.777
  104        1.010   1.408   0.385   2.803
  105        1.005   1.382   0.372   2.759
  106        1.005   1.382   0.373   2.760
  107        1.006   1.390   0.376   2.773
  108        1.006   1.389   0.375   2.770
  109        1.011   1.395   0.385   2.791
  110        1.005   1.378   0.379   2.762
  111        1.005   1.389   0.376   2.770
  112        1.005   1.378   0.380   2.764
  113        1.007   1.344   0.367   2.718
  114        1.009   1.402   0.381   2.792
  115        1.004   1.381   0.373   2.759
  116        1.016   1.394   0.386   2.796
  117        1.008   1.402   0.382   2.792
  118        1.005   1.386   0.374   2.766
  119        1.007   1.390   0.375   2.773
  120        1.006   1.387   0.374   2.767
  121        1.006   1.390   0.376   2.771
  122        1.005   1.386   0.374   2.766
  123        1.005   1.387   0.374   2.766
  124        1.005   1.384   0.373   2.762
  125        1.005   1.384   0.373   2.762
  126        1.006   1.390   0.376   2.772
  127        1.006   1.391   0.376   2.773
  128        1.004   1.379   0.372   2.755
  129        1.007   1.397   0.379   2.783
  130        1.005   1.386   0.374   2.766
  131        1.008   1.402   0.382   2.792
  132        1.005   1.382   0.372   2.759
  133        1.006   1.390   0.376   2.772
  134        1.008   1.402   0.381   2.791
  135        1.005   1.381   0.372   2.757
  136        1.006   1.392   0.377   2.774
  137        1.008   1.402   0.381   2.791
  138        1.005   1.389   0.375   2.770
  139        1.005   1.388   0.375   2.769
  140        1.006   1.389   0.375   2.769
  141        1.005   1.386   0.374   2.765
  142        1.005   1.383   0.372   2.760
  143        1.005   1.383   0.373   2.760
  144        1.005   1.385   0.373   2.764
  145        1.006   1.390   0.375   2.771
  146        1.007   1.400   0.380   2.787
  147        1.004   1.383   0.373   2.760
  148        1.006   1.390   0.376   2.772
  149        1.006   1.395   0.378   2.779
  150        1.005   1.388   0.375   2.769
  151        1.239   2.456   0.000   3.695
  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        1.240   2.449   0.000   3.689
  156        1.240   2.447   0.000   3.687
  157        1.239   2.453   0.000   3.692
  158        1.240   2.444   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.454   0.000   3.694
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.690
  163        1.239   2.452   0.000   3.692
  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   2.458   0.000   3.697
  168        1.240   2.449   0.000   3.689
  169        1.242   2.439   0.000   3.681
  170        1.246   2.456   0.000   3.702
  171        1.240   2.447   0.000   3.687
  172        1.241   2.441   0.000   3.682
  173        1.256   2.399   0.000   3.655
  174        1.241   2.463   0.000   3.704
  175        1.239   2.455   0.000   3.694
  176        1.242   2.460   0.000   3.703
  177        1.241   2.440   0.000   3.681
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.453   0.000   3.692
  181        1.241   2.450   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.692
  185        1.250   2.426   0.000   3.675
  186        1.241   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.258   2.402   0.000   3.660
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.693
  191        1.245   2.442   0.000   3.686
  192        1.240   2.445   0.000   3.685
  193        1.240   2.450   0.000   3.689
  194        1.240   2.452   0.000   3.691
  195        1.239   2.452   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   2.455   0.000   3.694
  199        1.240   2.448   0.000   3.688
  200        1.239   2.453   0.000   3.692
  201        1.240   2.452   0.000   3.691
  202        1.240   2.452   0.000   3.692
  203        1.239   2.447   0.000   3.687
  204        1.240   2.451   0.000   3.691
  205        1.239   2.452   0.000   3.691
  206        1.242   2.463   0.000   3.705
  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   3.689
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.691
  212        1.239   2.451   0.000   3.690
  213        1.239   2.452   0.000   3.692
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.240   2.449   0.000   3.688
  217        1.240   2.448   0.000   3.688
  218        1.239   2.450   0.000   3.689
  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   2.452   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   2.448   0.000   3.690
  227        1.239   2.452   0.000   3.691
  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   3.687
  232        1.241   2.451   0.000   3.692
  233        1.240   2.453   0.000   3.693
  234        1.239   2.455   0.000   3.695
  235        1.240   2.454   0.000   3.694
  236        1.240   2.448   0.000   3.688
  237        1.239   2.448   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.452   0.000   3.691
  240        1.239   2.451   0.000   3.691
  241        1.239   2.459   0.000   3.697
  242        1.239   2.449   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.258   2.422   0.000   3.680
  245        1.243   2.445   0.000   3.689
  246        1.240   2.445   0.000   3.685
  247        1.251   2.408   0.000   3.660
  248        1.248   2.451   0.000   3.699
  249        1.240   2.451   0.000   3.691
  250        1.241   2.456   0.000   3.697
  251        1.252   2.401   0.000   3.653
  252        1.239   2.454   0.000   3.693
  253        1.239   2.458   0.000   3.697
  254        1.240   2.445   0.000   3.686
  255        1.239   2.449   0.000   3.688
  256        1.242   2.454   0.000   3.697
  257        1.239   2.452   0.000   3.692
  258        1.239   2.452   0.000   3.692
  259        1.248   2.433   0.000   3.681
  260        1.243   2.448   0.000   3.691
  261        1.239   2.453   0.000   3.692
  262        1.248   2.434   0.000   3.683
  263        1.245   2.447   0.000   3.693
  264        1.239   2.456   0.000   3.695
  265        1.244   2.456   0.000   3.700
  266        1.252   2.401   0.000   3.653
  267        1.239   2.454   0.000   3.693
  268        1.240   2.458   0.000   3.699
  269        1.240   2.450   0.000   3.690
  270        1.239   2.449   0.000   3.688
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.695
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.454   0.000   3.693
  278        1.239   2.451   0.000   3.691
  279        1.239   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        1.239   2.449   0.000   3.688
  283        1.239   2.458   0.000   3.697
  284        1.240   2.444   0.000   3.685
  285        1.240   2.447   0.000   3.687
  286        1.239   2.458   0.000   3.697
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.240   2.456   0.000   3.695
  290        1.239   2.454   0.000   3.694
  291        1.239   2.450   0.000   3.689
  292        1.239   2.454   0.000   3.693
  293        1.239   2.452   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   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.240   2.455   0.000   3.695
  299        1.240   2.452   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.201 575.590  56.506 969.297



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000   0.000  -0.000   0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000   0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000   0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132       -0.000   0.000  -0.000  -0.000
  133       -0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1359: real time      0.1366
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8132: real time      1.8240
    FORCOR:  cpu time      1.2012: real time      1.2048
    FORHAR:  cpu time      0.0703: real time      0.0706
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.66421970 eV

  energy  without entropy=    -1811.66421970  energy(sigma->0) =    -1811.66421970
 
 d Force = 0.1177636E+00[ 0.275E-01, 0.208E+00]  d Energy = 0.1183802E+00-0.617E-03
 d Force = 0.1206179E+00[-0.909E-01, 0.332E+00]  d Ewald  = 0.1206570E+00-0.391E-04


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


    POTLOK:  cpu time      1.1518: real time      1.1553


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.198277    0.075834
  FORCE total and by dimension    1.313489    0.169699
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.118380  1 .order   -0.117764   -0.207979   -0.027548
  (g-gl).g = 0.195E+00      g.g   = 0.192E+00  gl.gl    = 0.346E+00
 g(Force)  = 0.192E+00   g(Stress)= 0.000E+00 ortho     = 0.215E-02
 gamma     =   0.56275
 trial     =   1.07520
 opt step  =   1.23936  (harmonic =   1.23936) maximal distance =0.02291850
 next E    = -1811.665706   (d E  =  -0.11987)


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


    WAVPRE:  cpu time      0.0609: real time      0.0916
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135862.36 KBytes
  max/ min on nodes  :       6984.42       4309.79

    ORTHCH:  cpu time      0.7181: real time      0.7226
     LOOP+:  cpu time     40.8321: real time     41.2271


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


    POTLOK:  cpu time      0.1479: real time      0.1490
    SETDIJ:  cpu time      1.0141: real time      1.0169
     EDDAV:  cpu time      6.9572: real time      7.0036
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1411: real time      0.1418
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.2639: real time      8.3149

 eigenvalue-minimisations  :  4056
 total energy-change (2. order) :-0.9013906E-03  (-0.1076929E+00)
 number of electron    1199.9999926 magnetization       0.0000000
 augmentation part      -31.8459337 magnetization       0.0000020

  free energy =  -0.181166503881E+04  energy without entropy=  -0.181166503881E+04


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




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


    POTLOK:  cpu time      0.1599: real time      0.1610
    SETDIJ:  cpu time      1.0025: real time      1.0053
    EDDIAG:  cpu time      0.7476: real time      0.7524
  RMM-DIIS:  cpu time      3.4425: real time      3.4726
    ORTHCH:  cpu time      0.1578: real time      0.1587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1786: real time      0.1794
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6927: real time      5.7333

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1348083E-02  (-0.1715976E-02)
 number of electron    1199.9999926 magnetization       0.0000000
 augmentation part      -31.8461142 magnetization       0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0070
  1.0070

  free energy =  -0.181166638689E+04  energy without entropy=  -0.181166638689E+04


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




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


    POTLOK:  cpu time      0.1777: real time      0.1799
    SETDIJ:  cpu time      1.0017: real time      1.0046
    EDDIAG:  cpu time      0.8212: real time      0.8286
  RMM-DIIS:  cpu time      3.3815: real time      3.4074
    ORTHCH:  cpu time      0.1617: real time      0.1627
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1414: real time      0.1422
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6890: real time      5.7291

 eigenvalue-minimisations  :  3241
 total energy-change (2. order) :-0.1409817E-03  (-0.2560150E-03)
 number of electron    1199.9999926 magnetization       0.0000000
 augmentation part      -31.8462703 magnetization       0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2115
  1.2115  1.2115

  free energy =  -0.181166652788E+04  energy without entropy=  -0.181166652787E+04


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




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


    POTLOK:  cpu time      0.1494: real time      0.1505
    SETDIJ:  cpu time      1.0062: real time      1.0093
    EDDIAG:  cpu time      0.7473: real time      0.7523
  RMM-DIIS:  cpu time      2.9659: real time      2.9895
    ORTHCH:  cpu time      0.1576: real time      0.1601
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.0274: real time      5.0627

 eigenvalue-minimisations  :  2214
 total energy-change (2. order) : 0.5586410E-04  (-0.3379567E-04)
 number of electron    1199.9999926 magnetization       0.0000000
 augmentation part      -31.8462703 magnetization       0.0000005

  free energy =  -0.181166647201E+04  energy without entropy=  -0.181166647201E+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        1.007   1.395   0.378   2.780
    4        1.006   1.396   0.379   2.782
    5        1.007   1.391   0.376   2.774
    6        1.006   1.393   0.377   2.777
    7        1.007   1.394   0.378   2.778
    8        1.006   1.390   0.375   2.771
    9        1.006   1.392   0.377   2.775
   10        1.007   1.395   0.377   2.779
   11        1.004   1.382   0.372   2.758
   12        1.005   1.386   0.374   2.766
   13        1.010   1.402   0.380   2.792
   14        1.005   1.387   0.375   2.767
   15        1.005   1.389   0.375   2.770
   16        1.011   1.403   0.387   2.801
   17        1.005   1.386   0.374   2.765
   18        1.007   1.391   0.376   2.774
   19        1.044   1.394   0.392   2.831
   20        1.002   1.380   0.379   2.761
   21        1.004   1.378   0.371   2.753
   22        1.018   1.354   0.367   2.739
   23        1.021   1.411   0.388   2.820
   24        1.002   1.366   0.366   2.734
   25        1.011   1.414   0.388   2.813
   26        1.002   1.317   0.350   2.669
   27        1.007   1.395   0.378   2.779
   28        1.010   1.410   0.385   2.805
   29        1.005   1.386   0.374   2.765
   30        1.005   1.383   0.372   2.760
   31        1.013   1.403   0.389   2.805
   32        1.007   1.396   0.378   2.781
   33        1.006   1.392   0.376   2.774
   34        1.039   1.442   0.433   2.914
   35        0.998   1.355   0.365   2.719
   36        1.008   1.401   0.380   2.789
   37        1.036   1.365   0.381   2.782
   38        1.025   1.414   0.388   2.827
   39        1.003   1.377   0.371   2.751
   40        1.012   1.414   0.387   2.814
   41        1.008   1.381   0.371   2.761
   42        1.006   1.392   0.376   2.774
   43        1.011   1.411   0.385   2.806
   44        1.006   1.389   0.375   2.771
   45        1.006   1.388   0.375   2.768
   46        1.005   1.385   0.374   2.764
   47        1.006   1.393   0.377   2.776
   48        1.005   1.386   0.374   2.764
   49        1.013   1.404   0.389   2.807
   50        1.005   1.388   0.375   2.768
   51        1.005   1.386   0.373   2.764
   52        1.009   1.403   0.389   2.802
   53        1.007   1.397   0.379   2.783
   54        1.007   1.394   0.377   2.779
   55        1.009   1.400   0.382   2.791
   56        1.001   1.321   0.352   2.674
   57        1.006   1.387   0.374   2.767
   58        1.005   1.387   0.374   2.767
   59        1.005   1.383   0.373   2.761
   60        1.005   1.382   0.372   2.759
   61        1.006   1.389   0.375   2.770
   62        1.006   1.390   0.376   2.771
   63        1.005   1.388   0.374   2.767
   64        1.011   1.411   0.385   2.807
   65        1.005   1.387   0.375   2.767
   66        1.004   1.378   0.370   2.753
   67        1.007   1.392   0.377   2.776
   68        1.006   1.391   0.376   2.773
   69        1.005   1.384   0.373   2.762
   70        1.011   1.410   0.384   2.805
   71        1.005   1.387   0.374   2.766
   72        1.006   1.388   0.375   2.769
   73        1.008   1.399   0.379   2.786
   74        1.004   1.377   0.370   2.750
   75        1.006   1.389   0.375   2.770
   76        1.003   1.379   0.371   2.754
   77        1.006   1.395   0.379   2.780
   78        1.006   1.389   0.375   2.770
   79        1.007   1.401   0.382   2.791
   80        1.005   1.400   0.383   2.788
   81        1.004   1.380   0.371   2.755
   82        1.005   1.383   0.374   2.762
   83        0.999   1.350   0.359   2.709
   84        1.008   1.401   0.380   2.790
   85        1.006   1.391   0.377   2.773
   86        1.008   1.403   0.382   2.794
   87        1.004   1.378   0.370   2.752
   88        1.006   1.396   0.378   2.780
   89        1.006   1.393   0.377   2.776
   90        1.005   1.389   0.375   2.769
   91        1.006   1.394   0.377   2.777
   92        1.009   1.407   0.384   2.800
   93        1.006   1.393   0.377   2.776
   94        1.014   1.410   0.392   2.816
   95        1.009   1.391   0.385   2.785
   96        1.004   1.379   0.371   2.754
   97        1.001   1.320   0.355   2.676
   98        1.012   1.260   0.377   2.649
   99        1.002   1.373   0.371   2.745
  100        1.007   1.390   0.377   2.774
  101        1.018   1.395   0.382   2.795
  102        1.007   1.397   0.379   2.783
  103        1.006   1.393   0.377   2.777
  104        1.010   1.410   0.385   2.806
  105        1.005   1.382   0.372   2.760
  106        1.005   1.382   0.373   2.760
  107        1.006   1.391   0.377   2.775
  108        1.005   1.388   0.375   2.768
  109        1.011   1.396   0.385   2.792
  110        1.005   1.378   0.378   2.761
  111        1.006   1.390   0.376   2.771
  112        1.005   1.378   0.380   2.762
  113        1.007   1.346   0.367   2.720
  114        1.009   1.402   0.381   2.792
  115        1.004   1.381   0.373   2.758
  116        1.016   1.393   0.386   2.795
  117        1.008   1.402   0.381   2.791
  118        1.005   1.385   0.374   2.764
  119        1.007   1.390   0.375   2.772
  120        1.006   1.387   0.374   2.766
  121        1.006   1.390   0.376   2.771
  122        1.005   1.387   0.375   2.767
  123        1.005   1.387   0.375   2.767
  124        1.005   1.384   0.373   2.762
  125        1.005   1.384   0.374   2.763
  126        1.006   1.390   0.376   2.772
  127        1.006   1.392   0.376   2.774
  128        1.004   1.378   0.372   2.754
  129        1.007   1.398   0.380   2.785
  130        1.005   1.387   0.374   2.766
  131        1.008   1.400   0.381   2.790
  132        1.005   1.382   0.372   2.759
  133        1.006   1.390   0.376   2.772
  134        1.008   1.401   0.381   2.791
  135        1.005   1.381   0.372   2.757
  136        1.006   1.392   0.377   2.775
  137        1.008   1.403   0.381   2.792
  138        1.005   1.390   0.376   2.771
  139        1.006   1.389   0.375   2.770
  140        1.006   1.389   0.375   2.769
  141        1.005   1.386   0.374   2.766
  142        1.005   1.383   0.372   2.760
  143        1.005   1.383   0.373   2.760
  144        1.005   1.385   0.374   2.764
  145        1.005   1.389   0.375   2.769
  146        1.008   1.400   0.380   2.788
  147        1.004   1.383   0.373   2.760
  148        1.006   1.390   0.376   2.771
  149        1.006   1.394   0.378   2.779
  150        1.005   1.389   0.375   2.769
  151        1.239   2.456   0.000   3.695
  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   3.694
  155        1.240   2.449   0.000   3.689
  156        1.240   2.447   0.000   3.687
  157        1.239   2.453   0.000   3.692
  158        1.240   2.444   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.454   0.000   3.693
  161        1.239   2.455   0.000   3.694
  162        1.239   2.451   0.000   3.690
  163        1.239   2.452   0.000   3.692
  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   3.695
  167        1.239   2.458   0.000   3.696
  168        1.240   2.449   0.000   3.689
  169        1.242   2.439   0.000   3.681
  170        1.246   2.457   0.000   3.703
  171        1.240   2.447   0.000   3.687
  172        1.241   2.441   0.000   3.682
  173        1.256   2.399   0.000   3.655
  174        1.241   2.463   0.000   3.704
  175        1.239   2.455   0.000   3.694
  176        1.242   2.460   0.000   3.702
  177        1.241   2.440   0.000   3.681
  178        1.239   2.453   0.000   3.692
  179        1.239   2.456   0.000   3.696
  180        1.239   2.453   0.000   3.692
  181        1.240   2.451   0.000   3.691
  182        1.239   2.453   0.000   3.691
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.692
  185        1.250   2.426   0.000   3.676
  186        1.241   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.258   2.401   0.000   3.659
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.441   0.000   3.686
  192        1.240   2.445   0.000   3.685
  193        1.240   2.450   0.000   3.689
  194        1.240   2.452   0.000   3.691
  195        1.239   2.452   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   2.454   0.000   3.693
  199        1.240   2.448   0.000   3.688
  200        1.239   2.452   0.000   3.692
  201        1.240   2.452   0.000   3.691
  202        1.240   2.452   0.000   3.692
  203        1.239   2.447   0.000   3.686
  204        1.240   2.451   0.000   3.691
  205        1.239   2.452   0.000   3.691
  206        1.242   2.463   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   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.453   0.000   3.692
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.449   0.000   3.688
  217        1.240   2.448   0.000   3.687
  218        1.239   2.450   0.000   3.689
  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   2.452   0.000   3.691
  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   2.448   0.000   3.690
  227        1.239   2.452   0.000   3.691
  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   3.687
  232        1.241   2.451   0.000   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.455   0.000   3.695
  235        1.239   2.454   0.000   3.694
  236        1.240   2.448   0.000   3.688
  237        1.239   2.448   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.452   0.000   3.691
  240        1.239   2.451   0.000   3.691
  241        1.239   2.459   0.000   3.697
  242        1.239   2.449   0.000   3.688
  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        1.240   2.445   0.000   3.685
  247        1.251   2.408   0.000   3.660
  248        1.248   2.451   0.000   3.699
  249        1.240   2.451   0.000   3.691
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.654
  252        1.239   2.453   0.000   3.693
  253        1.239   2.458   0.000   3.697
  254        1.240   2.445   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   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.692
  259        1.248   2.434   0.000   3.681
  260        1.243   2.448   0.000   3.691
  261        1.239   2.453   0.000   3.692
  262        1.248   2.433   0.000   3.682
  263        1.245   2.448   0.000   3.693
  264        1.239   2.456   0.000   3.695
  265        1.244   2.456   0.000   3.700
  266        1.252   2.401   0.000   3.653
  267        1.239   2.454   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.450   0.000   3.690
  270        1.239   2.449   0.000   3.688
  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   2.452   0.000   3.695
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.689
  277        1.239   2.454   0.000   3.693
  278        1.239   2.451   0.000   3.691
  279        1.239   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        1.239   2.449   0.000   3.688
  283        1.239   2.458   0.000   3.697
  284        1.240   2.444   0.000   3.685
  285        1.240   2.447   0.000   3.687
  286        1.239   2.458   0.000   3.697
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.692
  289        1.240   2.456   0.000   3.696
  290        1.239   2.454   0.000   3.694
  291        1.239   2.450   0.000   3.689
  292        1.239   2.453   0.000   3.693
  293        1.239   2.452   0.000   3.692
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.689
  298        1.240   2.455   0.000   3.695
  299        1.240   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.201 575.592  56.507 969.300



 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      0.1310: real time      0.1317
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8082: real time      1.8192
    FORCOR:  cpu time      1.2030: real time      1.2066
    FORHAR:  cpu time      0.0705: real time      0.0707
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.66647201 eV

  energy  without entropy=    -1811.66647201  energy(sigma->0) =    -1811.66647201
 
 d Force = 0.2212840E-02[ 0.220E-03, 0.421E-02]  d Energy = 0.2252308E-02-0.395E-04
 d Force =-0.1881762E-01[-0.238E-01,-0.139E-01]  d Ewald  =-0.1882032E-01 0.270E-05


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


    POTLOK:  cpu time      1.1593: real time      1.1636


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.245815    0.085373
  FORCE total and by dimension    1.478709    0.216913
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0618: real time      0.9189
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135851.14 KBytes
  max/ min on nodes  :       6983.05       4310.44

    ORTHCH:  cpu time      0.7160: real time      0.7206
     LOOP+:  cpu time     29.9228: real time     30.9752


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


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0108: real time      1.0136
     EDDAV:  cpu time      6.0743: real time      6.1212
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1463: real time      0.1471
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.3831: real time      7.4346

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.3373842E-01  (-0.2708154E+01)
 number of electron    1199.9999922 magnetization       0.0000000
 augmentation part      -31.8451364 magnetization       0.0000184

  free energy =  -0.181170026629E+04  energy without entropy=  -0.181170026629E+04


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




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


    POTLOK:  cpu time      0.1530: real time      0.1717
    SETDIJ:  cpu time      1.0058: real time      1.0086
    EDDIAG:  cpu time      0.7563: real time      0.7613
  RMM-DIIS:  cpu time      3.4861: real time      3.5105
    ORTHCH:  cpu time      0.1837: real time      0.1847
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1544: real time      0.1552
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7432: real time      5.7958

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3301803E-01  (-0.4244017E-01)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8425227 magnetization       0.0000214

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

  free energy =  -0.181173328433E+04  energy without entropy=  -0.181173328431E+04


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




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


    POTLOK:  cpu time      0.1753: real time      0.1807
    SETDIJ:  cpu time      1.0042: real time      1.0067
    EDDIAG:  cpu time      0.8066: real time      0.8170
  RMM-DIIS:  cpu time      3.6309: real time      3.6584
    ORTHCH:  cpu time      0.1576: real time      0.1586
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1404: real time      0.1411
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.9194: real time      5.9667

 eigenvalue-minimisations  :  3553
 total energy-change (2. order) :-0.3148829E-02  (-0.6128911E-02)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8426741 magnetization      -0.0000065

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2143
  1.2143  1.2143

  free energy =  -0.181173643316E+04  energy without entropy=  -0.181173643314E+04


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




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


    POTLOK:  cpu time      0.1499: real time      0.1508
    SETDIJ:  cpu time      1.0073: real time      1.0097
    EDDIAG:  cpu time      0.7443: real time      0.7490
  RMM-DIIS:  cpu time      3.4613: real time      3.4870
    ORTHCH:  cpu time      0.1669: real time      0.1680
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1390: real time      0.1397
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6724: real time      5.7080

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) : 0.1440022E-02  (-0.7981531E-03)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8452713 magnetization      -0.0000082

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4412
  2.1227  0.9305  1.2703

  free energy =  -0.181173499314E+04  energy without entropy=  -0.181173499313E+04


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




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


    POTLOK:  cpu time      0.1476: real time      0.1485
    SETDIJ:  cpu time      1.0036: real time      1.0063
    EDDIAG:  cpu time      0.7409: real time      0.7459
  RMM-DIIS:  cpu time      3.4784: real time      3.5083
    ORTHCH:  cpu time      0.1578: real time      0.1587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1392: real time      0.1399
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.6718: real time      5.7121

 eigenvalue-minimisations  :  3421
 total energy-change (2. order) : 0.7961179E-04  (-0.2707411E-03)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8462184 magnetization      -0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  2.2095  1.3101  1.3101  0.8787

  free energy =  -0.181173491352E+04  energy without entropy=  -0.181173491352E+04


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




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


    POTLOK:  cpu time      0.1488: real time      0.1497
    SETDIJ:  cpu time      1.0066: real time      1.0092
    EDDIAG:  cpu time      0.7825: real time      0.7876
  RMM-DIIS:  cpu time      2.6353: real time      2.6540
    ORTHCH:  cpu time      0.1570: real time      0.1580
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.7309: real time      4.7590

 eigenvalue-minimisations  :  2473
 total energy-change (2. order) :-0.4584083E-04  (-0.6527625E-04)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8462184 magnetization      -0.0000009

  free energy =  -0.181173495937E+04  energy without entropy=  -0.181173495935E+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   1.377   0.370   2.751
    3        1.006   1.392   0.377   2.775
    4        1.006   1.396   0.379   2.782
    5        1.007   1.391   0.376   2.773
    6        1.007   1.394   0.378   2.779
    7        1.007   1.394   0.378   2.779
    8        1.006   1.390   0.376   2.772
    9        1.006   1.392   0.377   2.774
   10        1.008   1.403   0.381   2.792
   11        1.004   1.380   0.371   2.755
   12        1.005   1.385   0.373   2.763
   13        1.009   1.401   0.380   2.790
   14        1.005   1.386   0.374   2.765
   15        1.005   1.389   0.375   2.769
   16        1.012   1.407   0.389   2.808
   17        1.005   1.386   0.374   2.765
   18        1.007   1.392   0.376   2.775
   19        1.047   1.404   0.397   2.848
   20        1.002   1.379   0.378   2.759
   21        1.005   1.381   0.372   2.758
   22        1.018   1.360   0.370   2.748
   23        1.020   1.410   0.387   2.817
   24        1.002   1.368   0.367   2.736
   25        1.011   1.415   0.389   2.815
   26        1.002   1.321   0.352   2.675
   27        1.007   1.394   0.377   2.778
   28        1.010   1.408   0.384   2.802
   29        1.004   1.380   0.371   2.756
   30        1.005   1.385   0.373   2.763
   31        1.013   1.400   0.388   2.800
   32        1.006   1.393   0.377   2.776
   33        1.007   1.395   0.378   2.779
   34        1.038   1.435   0.429   2.903
   35        0.998   1.355   0.366   2.719
   36        1.008   1.401   0.379   2.788
   37        1.037   1.365   0.381   2.783
   38        1.024   1.412   0.388   2.824
   39        1.003   1.376   0.371   2.749
   40        1.012   1.412   0.386   2.810
   41        1.008   1.379   0.370   2.757
   42        1.007   1.393   0.377   2.777
   43        1.011   1.411   0.385   2.808
   44        1.006   1.388   0.375   2.769
   45        1.005   1.388   0.375   2.768
   46        1.005   1.385   0.374   2.765
   47        1.005   1.387   0.374   2.766
   48        1.004   1.382   0.372   2.758
   49        1.013   1.400   0.388   2.801
   50        1.006   1.390   0.376   2.772
   51        1.006   1.389   0.375   2.770
   52        1.009   1.400   0.388   2.797
   53        1.007   1.399   0.380   2.787
   54        1.007   1.398   0.379   2.784
   55        1.008   1.397   0.381   2.785
   56        1.001   1.323   0.353   2.678
   57        1.006   1.388   0.375   2.769
   58        1.006   1.394   0.378   2.778
   59        1.005   1.384   0.373   2.762
   60        1.005   1.385   0.373   2.764
   61        1.005   1.390   0.376   2.771
   62        1.006   1.391   0.376   2.773
   63        1.005   1.386   0.374   2.765
   64        1.011   1.409   0.384   2.804
   65        1.006   1.391   0.377   2.774
   66        1.005   1.382   0.372   2.759
   67        1.006   1.390   0.376   2.773
   68        1.006   1.392   0.376   2.775
   69        1.005   1.384   0.373   2.762
   70        1.010   1.407   0.383   2.800
   71        1.005   1.386   0.374   2.765
   72        1.006   1.389   0.375   2.770
   73        1.008   1.400   0.380   2.788
   74        1.004   1.378   0.370   2.753
   75        1.006   1.389   0.375   2.770
   76        1.004   1.381   0.372   2.756
   77        1.006   1.393   0.378   2.776
   78        1.005   1.387   0.374   2.767
   79        1.007   1.399   0.381   2.788
   80        1.006   1.403   0.384   2.793
   81        1.005   1.381   0.371   2.757
   82        1.005   1.381   0.373   2.758
   83        1.000   1.349   0.359   2.708
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.776
   86        1.008   1.400   0.381   2.788
   87        1.004   1.378   0.370   2.752
   88        1.006   1.392   0.376   2.774
   89        1.006   1.393   0.377   2.776
   90        1.006   1.392   0.377   2.774
   91        1.006   1.394   0.377   2.778
   92        1.008   1.400   0.380   2.788
   93        1.007   1.394   0.378   2.778
   94        1.012   1.404   0.389   2.806
   95        1.011   1.398   0.389   2.798
   96        1.004   1.378   0.371   2.753
   97        1.001   1.320   0.354   2.675
   98        1.010   1.258   0.377   2.645
   99        1.003   1.378   0.373   2.753
  100        1.006   1.387   0.375   2.768
  101        1.018   1.396   0.383   2.797
  102        1.006   1.394   0.378   2.778
  103        1.006   1.392   0.377   2.775
  104        1.010   1.407   0.384   2.800
  105        1.005   1.385   0.373   2.764
  106        1.004   1.381   0.372   2.757
  107        1.007   1.393   0.378   2.778
  108        1.005   1.387   0.374   2.767
  109        1.011   1.396   0.385   2.792
  110        1.005   1.380   0.380   2.764
  111        1.005   1.387   0.375   2.767
  112        1.005   1.377   0.379   2.760
  113        1.007   1.346   0.367   2.719
  114        1.009   1.401   0.381   2.791
  115        1.005   1.383   0.374   2.761
  116        1.016   1.389   0.383   2.787
  117        1.008   1.402   0.381   2.791
  118        1.006   1.389   0.375   2.770
  119        1.008   1.395   0.377   2.780
  120        1.005   1.384   0.373   2.762
  121        1.005   1.385   0.373   2.764
  122        1.006   1.391   0.376   2.773
  123        1.005   1.388   0.375   2.769
  124        1.004   1.380   0.371   2.756
  125        1.005   1.389   0.376   2.771
  126        1.005   1.386   0.374   2.765
  127        1.006   1.390   0.376   2.772
  128        1.004   1.377   0.371   2.752
  129        1.007   1.395   0.378   2.780
  130        1.005   1.387   0.375   2.767
  131        1.007   1.397   0.380   2.784
  132        1.005   1.381   0.371   2.757
  133        1.006   1.392   0.377   2.774
  134        1.009   1.404   0.383   2.796
  135        1.005   1.380   0.371   2.756
  136        1.006   1.391   0.376   2.773
  137        1.008   1.404   0.382   2.794
  138        1.005   1.389   0.375   2.770
  139        1.006   1.390   0.376   2.771
  140        1.005   1.388   0.375   2.768
  141        1.006   1.389   0.375   2.770
  142        1.005   1.385   0.373   2.763
  143        1.004   1.378   0.371   2.753
  144        1.006   1.389   0.375   2.770
  145        1.005   1.383   0.372   2.760
  146        1.008   1.400   0.380   2.788
  147        1.005   1.384   0.373   2.761
  148        1.005   1.388   0.375   2.767
  149        1.007   1.399   0.380   2.786
  150        1.005   1.389   0.375   2.769
  151        1.239   2.455   0.000   3.694
  152        1.239   2.454   0.000   3.693
  153        1.239   2.449   0.000   3.688
  154        1.239   2.454   0.000   3.694
  155        1.240   2.448   0.000   3.688
  156        1.240   2.449   0.000   3.689
  157        1.239   2.452   0.000   3.692
  158        1.240   2.446   0.000   3.685
  159        1.240   2.450   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   2.451   0.000   3.691
  163        1.239   2.452   0.000   3.691
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.455   0.000   3.695
  167        1.239   2.455   0.000   3.694
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.454   0.000   3.701
  171        1.240   2.448   0.000   3.688
  172        1.241   2.441   0.000   3.682
  173        1.256   2.402   0.000   3.658
  174        1.241   2.463   0.000   3.704
  175        1.239   2.453   0.000   3.692
  176        1.242   2.461   0.000   3.703
  177        1.241   2.441   0.000   3.681
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.453   0.000   3.692
  181        1.240   2.451   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.452   0.000   3.692
  184        1.239   2.453   0.000   3.693
  185        1.249   2.427   0.000   3.676
  186        1.241   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.258   2.403   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.453   0.000   3.693
  191        1.245   2.440   0.000   3.685
  192        1.240   2.447   0.000   3.687
  193        1.240   2.451   0.000   3.691
  194        1.240   2.454   0.000   3.694
  195        1.239   2.450   0.000   3.690
  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   2.449   0.000   3.690
  200        1.239   2.452   0.000   3.691
  201        1.240   2.451   0.000   3.691
  202        1.240   2.453   0.000   3.693
  203        1.239   2.448   0.000   3.687
  204        1.240   2.451   0.000   3.691
  205        1.239   2.451   0.000   3.691
  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   2.452   0.000   3.691
  210        1.240   2.449   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.453   0.000   3.692
  214        1.240   2.449   0.000   3.689
  215        1.239   2.452   0.000   3.691
  216        1.239   2.451   0.000   3.690
  217        1.240   2.450   0.000   3.690
  218        1.239   2.449   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.452   0.000   3.691
  221        1.239   2.457   0.000   3.696
  222        1.239   2.452   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   2.448   0.000   3.691
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.462   0.000   3.704
  230        1.239   2.449   0.000   3.688
  231        1.240   2.447   0.000   3.687
  232        1.241   2.453   0.000   3.694
  233        1.240   2.452   0.000   3.692
  234        1.239   2.455   0.000   3.694
  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   2.454   0.000   3.693
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   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   2.453   0.000   3.692
  244        1.259   2.423   0.000   3.681
  245        1.243   2.443   0.000   3.687
  246        1.240   2.446   0.000   3.685
  247        1.251   2.408   0.000   3.659
  248        1.248   2.449   0.000   3.697
  249        1.240   2.453   0.000   3.693
  250        1.241   2.457   0.000   3.698
  251        1.252   2.402   0.000   3.654
  252        1.239   2.451   0.000   3.690
  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        1.242   2.453   0.000   3.696
  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   2.453   0.000   3.692
  262        1.250   2.430   0.000   3.680
  263        1.245   2.449   0.000   3.694
  264        1.239   2.456   0.000   3.695
  265        1.243   2.457   0.000   3.700
  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   2.451   0.000   3.691
  270        1.239   2.449   0.000   3.689
  271        1.240   2.453   0.000   3.693
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.452   0.000   3.695
  275        1.239   2.453   0.000   3.692
  276        1.239   2.450   0.000   3.689
  277        1.239   2.452   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   2.452   0.000   3.695
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.690
  283        1.239   2.457   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   2.453   0.000   3.692
  289        1.239   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.450   0.000   3.689
  292        1.239   2.453   0.000   3.693
  293        1.239   2.452   0.000   3.692
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.453   0.000   3.692
  300        1.239   2.453   0.000   3.692
--------------------------------------------------
tot        337.197 575.583  56.503 969.283



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000  -0.000  -0.000
   62        0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000  -0.000   0.000
   70       -0.000   0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000  -0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137        0.000  -0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1363: real time      0.1370
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8184: real time      1.8364
    FORCOR:  cpu time      1.2134: real time      1.2167
    FORHAR:  cpu time      0.0702: real time      0.0704
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.73495937 eV

  energy  without entropy=    -1811.73495935  energy(sigma->0) =    -1811.73495936
 
 d Force = 0.6829602E-01[ 0.189E-01, 0.118E+00]  d Energy = 0.6848735E-01-0.191E-03
 d Force = 0.1674687E+00[ 0.494E-01, 0.285E+00]  d Ewald  = 0.1675016E+00-0.329E-04


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


    POTLOK:  cpu time      1.1551: real time      1.1586


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.237703    0.063300
  FORCE total and by dimension    1.096396    0.188717
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.068487  1 .order   -0.068296   -0.117689   -0.018903
  (g-gl).g = 0.105E+00      g.g   = 0.105E+00  gl.gl    = 0.192E+00
 g(Force)  = 0.105E+00   g(Stress)= 0.000E+00 ortho     = 0.134E-02
 gamma     =   0.54385
 trial     =   1.10804
 opt step  =   1.32006  (harmonic =   1.32006) maximal distance =0.01696508
 next E    = -1811.736577   (d E  =  -0.07010)


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


    WAVPRE:  cpu time      0.0610: real time      0.0664
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135848.52 KBytes
  max/ min on nodes  :       6982.52       4311.01

    ORTHCH:  cpu time      0.7204: real time      0.7247
     LOOP+:  cpu time     40.3938: real time     40.7179


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


    POTLOK:  cpu time      0.1484: real time      0.1495
    SETDIJ:  cpu time      1.0027: real time      1.0052
     EDDAV:  cpu time      6.6258: real time      6.6744
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1377: real time      0.1384
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.9182: real time      7.9712

 eigenvalue-minimisations  :  3792
 total energy-change (2. order) :-0.6374685E-03  (-0.9932401E-01)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8452318 magnetization       0.0000116

  free energy =  -0.181173555099E+04  energy without entropy=  -0.181173555098E+04


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




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


    POTLOK:  cpu time      0.1520: real time      0.1668
    SETDIJ:  cpu time      1.0051: real time      1.0081
    EDDIAG:  cpu time      0.7487: real time      0.7539
  RMM-DIIS:  cpu time      3.4754: real time      3.4994
    ORTHCH:  cpu time      0.1584: real time      0.1593
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1390: real time      0.1398
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6830: real time      5.7316

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1264047E-02  (-0.1586872E-02)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8452627 magnetization       0.0000098

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0114
  1.0114

  free energy =  -0.181173681504E+04  energy without entropy=  -0.181173681503E+04


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




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


    POTLOK:  cpu time      0.1493: real time      0.1503
    SETDIJ:  cpu time      1.0091: real time      1.0120
    EDDIAG:  cpu time      0.7494: real time      0.7541
  RMM-DIIS:  cpu time      3.2978: real time      3.3218
    ORTHCH:  cpu time      0.1568: real time      0.1577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1360: real time      0.1367
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5023: real time      5.5364

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) :-0.1399298E-03  (-0.2382192E-03)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8453941 magnetization       0.0000057

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2217
  1.2217  1.2217

  free energy =  -0.181173695497E+04  energy without entropy=  -0.181173695496E+04


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




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


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0024: real time      1.0051
    EDDIAG:  cpu time      0.7407: real time      0.7455
  RMM-DIIS:  cpu time      2.4853: real time      2.5104
    ORTHCH:  cpu time      0.1580: real time      0.1590
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.5354: real time      4.5701

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.4937596E-04  (-0.3092530E-04)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8453941 magnetization       0.0000057

  free energy =  -0.181173690559E+04  energy without entropy=  -0.181173690558E+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   1.377   0.370   2.750
    3        1.006   1.392   0.376   2.774
    4        1.006   1.396   0.379   2.782
    5        1.007   1.391   0.376   2.773
    6        1.007   1.394   0.378   2.779
    7        1.007   1.394   0.378   2.779
    8        1.006   1.391   0.376   2.773
    9        1.006   1.392   0.377   2.774
   10        1.009   1.404   0.382   2.795
   11        1.004   1.380   0.371   2.755
   12        1.005   1.385   0.373   2.763
   13        1.009   1.401   0.380   2.790
   14        1.005   1.386   0.374   2.765
   15        1.005   1.389   0.375   2.769
   16        1.012   1.408   0.390   2.809
   17        1.005   1.386   0.374   2.765
   18        1.007   1.392   0.376   2.775
   19        1.048   1.406   0.398   2.851
   20        1.002   1.378   0.378   2.758
   21        1.005   1.381   0.372   2.759
   22        1.019   1.361   0.371   2.750
   23        1.020   1.409   0.387   2.816
   24        1.002   1.368   0.367   2.737
   25        1.011   1.416   0.389   2.816
   26        1.002   1.322   0.353   2.677
   27        1.007   1.394   0.377   2.778
   28        1.010   1.408   0.384   2.802
   29        1.004   1.379   0.371   2.754
   30        1.005   1.385   0.373   2.764
   31        1.013   1.399   0.387   2.799
   32        1.006   1.392   0.377   2.776
   33        1.007   1.395   0.378   2.780
   34        1.038   1.434   0.429   2.901
   35        0.998   1.355   0.366   2.719
   36        1.008   1.401   0.379   2.788
   37        1.037   1.365   0.381   2.784
   38        1.024   1.412   0.387   2.824
   39        1.003   1.375   0.370   2.749
   40        1.011   1.411   0.386   2.809
   41        1.008   1.379   0.370   2.757
   42        1.007   1.393   0.377   2.777
   43        1.011   1.412   0.385   2.808
   44        1.006   1.388   0.375   2.769
   45        1.005   1.387   0.375   2.767
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.764
   48        1.004   1.381   0.371   2.757
   49        1.013   1.400   0.387   2.800
   50        1.006   1.391   0.376   2.773
   51        1.006   1.389   0.375   2.771
   52        1.009   1.399   0.387   2.796
   53        1.008   1.400   0.380   2.787
   54        1.007   1.398   0.379   2.785
   55        1.008   1.396   0.381   2.784
   56        1.001   1.324   0.353   2.678
   57        1.006   1.389   0.375   2.770
   58        1.006   1.395   0.378   2.780
   59        1.005   1.384   0.373   2.763
   60        1.005   1.386   0.374   2.765
   61        1.005   1.390   0.376   2.771
   62        1.006   1.391   0.376   2.773
   63        1.005   1.386   0.374   2.765
   64        1.011   1.409   0.384   2.804
   65        1.006   1.392   0.377   2.775
   66        1.005   1.383   0.372   2.760
   67        1.006   1.390   0.376   2.772
   68        1.006   1.392   0.377   2.775
   69        1.005   1.384   0.373   2.761
   70        1.010   1.407   0.382   2.799
   71        1.005   1.386   0.374   2.764
   72        1.006   1.389   0.375   2.770
   73        1.008   1.401   0.380   2.788
   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   2.775
   78        1.005   1.387   0.374   2.767
   79        1.007   1.399   0.381   2.787
   80        1.006   1.403   0.384   2.794
   81        1.005   1.381   0.372   2.757
   82        1.005   1.381   0.373   2.758
   83        1.000   1.349   0.359   2.707
   84        1.009   1.403   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   1.378   0.370   2.753
   88        1.006   1.391   0.376   2.772
   89        1.006   1.393   0.377   2.776
   90        1.006   1.393   0.377   2.775
   91        1.006   1.394   0.377   2.778
   92        1.008   1.398   0.379   2.785
   93        1.007   1.394   0.378   2.779
   94        1.012   1.403   0.389   2.803
   95        1.011   1.400   0.390   2.800
   96        1.004   1.378   0.371   2.752
   97        1.001   1.320   0.354   2.675
   98        1.010   1.258   0.377   2.645
   99        1.003   1.379   0.373   2.755
  100        1.006   1.386   0.375   2.767
  101        1.018   1.396   0.383   2.797
  102        1.006   1.393   0.377   2.777
  103        1.006   1.392   0.377   2.775
  104        1.010   1.406   0.383   2.799
  105        1.005   1.385   0.374   2.764
  106        1.004   1.381   0.372   2.757
  107        1.007   1.394   0.378   2.778
  108        1.005   1.387   0.374   2.767
  109        1.011   1.396   0.385   2.792
  110        1.005   1.380   0.380   2.765
  111        1.005   1.387   0.374   2.766
  112        1.005   1.376   0.379   2.760
  113        1.006   1.346   0.367   2.719
  114        1.009   1.401   0.381   2.790
  115        1.005   1.383   0.374   2.762
  116        1.015   1.388   0.383   2.786
  117        1.007   1.402   0.381   2.791
  118        1.006   1.389   0.376   2.771
  119        1.008   1.396   0.378   2.781
  120        1.005   1.384   0.373   2.762
  121        1.005   1.384   0.373   2.762
  122        1.006   1.391   0.377   2.774
  123        1.006   1.389   0.375   2.769
  124        1.004   1.379   0.371   2.754
  125        1.006   1.390   0.377   2.773
  126        1.005   1.385   0.373   2.764
  127        1.006   1.390   0.376   2.771
  128        1.004   1.377   0.371   2.752
  129        1.007   1.395   0.378   2.780
  130        1.005   1.387   0.375   2.768
  131        1.007   1.397   0.380   2.783
  132        1.005   1.380   0.371   2.756
  133        1.006   1.392   0.377   2.775
  134        1.009   1.405   0.383   2.797
  135        1.005   1.380   0.371   2.755
  136        1.006   1.391   0.376   2.772
  137        1.008   1.405   0.382   2.795
  138        1.005   1.389   0.375   2.770
  139        1.006   1.390   0.376   2.772
  140        1.005   1.387   0.375   2.767
  141        1.006   1.390   0.376   2.771
  142        1.005   1.385   0.373   2.764
  143        1.004   1.378   0.371   2.752
  144        1.006   1.390   0.376   2.771
  145        1.005   1.382   0.372   2.758
  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        1.007   1.400   0.380   2.787
  150        1.006   1.389   0.375   2.769
  151        1.239   2.455   0.000   3.694
  152        1.239   2.454   0.000   3.693
  153        1.239   2.449   0.000   3.688
  154        1.239   2.454   0.000   3.694
  155        1.240   2.448   0.000   3.687
  156        1.240   2.449   0.000   3.689
  157        1.239   2.452   0.000   3.692
  158        1.240   2.446   0.000   3.686
  159        1.240   2.450   0.000   3.689
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.451   0.000   3.691
  163        1.239   2.451   0.000   3.691
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.455   0.000   3.695
  167        1.239   2.455   0.000   3.693
  168        1.240   2.451   0.000   3.691
  169        1.242   2.442   0.000   3.683
  170        1.247   2.454   0.000   3.700
  171        1.240   2.448   0.000   3.688
  172        1.241   2.441   0.000   3.682
  173        1.256   2.403   0.000   3.659
  174        1.241   2.463   0.000   3.704
  175        1.240   2.452   0.000   3.692
  176        1.242   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   2.452   0.000   3.692
  181        1.240   2.451   0.000   3.691
  182        1.239   2.453   0.000   3.692
  183        1.240   2.452   0.000   3.692
  184        1.239   2.453   0.000   3.693
  185        1.249   2.428   0.000   3.677
  186        1.241   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.258   2.403   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.240   2.453   0.000   3.692
  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   3.691
  194        1.240   2.454   0.000   3.694
  195        1.239   2.450   0.000   3.689
  196        1.239   2.448   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   2.452   0.000   3.691
  201        1.240   2.451   0.000   3.690
  202        1.240   2.453   0.000   3.693
  203        1.239   2.448   0.000   3.688
  204        1.240   2.451   0.000   3.691
  205        1.239   2.451   0.000   3.690
  206        1.243   2.459   0.000   3.701
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.452   0.000   3.691
  210        1.240   2.449   0.000   3.689
  211        1.239   2.451   0.000   3.691
  212        1.239   2.451   0.000   3.690
  213        1.239   2.453   0.000   3.692
  214        1.240   2.449   0.000   3.689
  215        1.239   2.452   0.000   3.691
  216        1.239   2.451   0.000   3.690
  217        1.240   2.451   0.000   3.690
  218        1.239   2.449   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.452   0.000   3.691
  221        1.239   2.458   0.000   3.696
  222        1.239   2.452   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   2.448   0.000   3.691
  227        1.239   2.450   0.000   3.689
  228        1.239   2.453   0.000   3.693
  229        1.242   2.461   0.000   3.704
  230        1.239   2.449   0.000   3.688
  231        1.240   2.447   0.000   3.687
  232        1.241   2.454   0.000   3.695
  233        1.240   2.452   0.000   3.692
  234        1.239   2.455   0.000   3.694
  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   2.454   0.000   3.693
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   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        1.259   2.423   0.000   3.682
  245        1.243   2.443   0.000   3.686
  246        1.240   2.446   0.000   3.686
  247        1.251   2.408   0.000   3.659
  248        1.248   2.449   0.000   3.697
  249        1.240   2.453   0.000   3.693
  250        1.241   2.457   0.000   3.698
  251        1.252   2.402   0.000   3.654
  252        1.239   2.450   0.000   3.690
  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   3.690
  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   2.453   0.000   3.692
  262        1.250   2.429   0.000   3.679
  263        1.245   2.449   0.000   3.694
  264        1.239   2.456   0.000   3.696
  265        1.243   2.457   0.000   3.700
  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   2.451   0.000   3.691
  270        1.239   2.449   0.000   3.689
  271        1.240   2.453   0.000   3.693
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.450   0.000   3.689
  277        1.239   2.452   0.000   3.691
  278        1.239   2.453   0.000   3.693
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.690
  283        1.239   2.457   0.000   3.696
  284        1.240   2.443   0.000   3.683
  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   2.453   0.000   3.693
  289        1.239   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.450   0.000   3.689
  292        1.239   2.453   0.000   3.693
  293        1.239   2.453   0.000   3.692
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.453   0.000   3.692
  300        1.239   2.453   0.000   3.692
--------------------------------------------------
tot        337.196 575.581  56.503 969.280



 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      0.1375: real time      0.1384
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8015: real time      1.8203
    FORCOR:  cpu time      1.2026: real time      1.2063
    FORHAR:  cpu time      0.0703: real time      0.0706
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.73690559 eV

  energy  without entropy=    -1811.73690558  energy(sigma->0) =    -1811.73690559
 
 d Force = 0.1902102E-02[ 0.187E-03, 0.362E-02]  d Energy = 0.1946228E-02-0.441E-04
 d Force = 0.5136066E-02[ 0.810E-03, 0.946E-02]  d Ewald  = 0.5137859E-02-0.179E-05


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


    POTLOK:  cpu time      1.1604: real time      1.1639


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.311085    0.073466
  FORCE total and by dimension    1.272471    0.248611
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.0669
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135847.27 KBytes
  max/ min on nodes  :       6980.98       4310.22

    ORTHCH:  cpu time      0.7619: real time      0.7663
     LOOP+:  cpu time     28.9334: real time     29.1459


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


    POTLOK:  cpu time      0.1481: real time      0.1492
    SETDIJ:  cpu time      1.0057: real time      1.0085
     EDDAV:  cpu time      6.1512: real time      6.1939
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1371: real time      0.1378
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.4456: real time      7.4930

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.1529659E-01  (-0.2607683E+01)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8429327 magnetization       0.0000146

  free energy =  -0.181175225156E+04  energy without entropy=  -0.181175225155E+04


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




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


    POTLOK:  cpu time      0.1559: real time      0.1725
    SETDIJ:  cpu time      1.0160: real time      1.0189
    EDDIAG:  cpu time      0.7706: real time      0.7755
  RMM-DIIS:  cpu time      3.4690: real time      3.4930
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1399: real time      0.1408
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7132: real time      5.7634

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3131802E-01  (-0.4039797E-01)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8401620 magnetization       0.0000344

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0135
  1.0135

  free energy =  -0.181178356958E+04  energy without entropy=  -0.181178356957E+04


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




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


    POTLOK:  cpu time      0.1491: real time      0.1501
    SETDIJ:  cpu time      1.0014: real time      1.0044
    EDDIAG:  cpu time      0.7397: real time      0.7445
  RMM-DIIS:  cpu time      3.6020: real time      3.6338
    ORTHCH:  cpu time      0.1620: real time      0.1630
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1366: real time      0.1373
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7950: real time      5.8373

 eigenvalue-minimisations  :  3549
 total energy-change (2. order) :-0.3283575E-02  (-0.5977506E-02)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8403574 magnetization       0.0000328

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1845
  1.1845  1.1845

  free energy =  -0.181178685316E+04  energy without entropy=  -0.181178685314E+04


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




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


    POTLOK:  cpu time      0.1490: real time      0.1500
    SETDIJ:  cpu time      1.0066: real time      1.0096
    EDDIAG:  cpu time      0.7590: real time      0.7642
  RMM-DIIS:  cpu time      3.4565: real time      3.4875
    ORTHCH:  cpu time      0.1746: real time      0.1756
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1379: real time      0.1386
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6873: real time      5.7292

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.1275319E-02  (-0.7525520E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8426332 magnetization       0.0000219

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4516
  2.1382  0.9320  1.2846

  free energy =  -0.181178557784E+04  energy without entropy=  -0.181178557783E+04


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




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


    POTLOK:  cpu time      0.1496: real time      0.1505
    SETDIJ:  cpu time      1.0009: real time      1.0045
    EDDIAG:  cpu time      0.7406: real time      0.7454
  RMM-DIIS:  cpu time      3.4239: real time      3.4510
    ORTHCH:  cpu time      0.1565: real time      0.1574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1359: real time      0.1366
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6118: real time      5.6498

 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.1345897E-03  (-0.2649138E-03)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8435736 magnetization       0.0000137

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4227
  2.1964  0.8787  1.3079  1.3079

  free energy =  -0.181178544325E+04  energy without entropy=  -0.181178544324E+04


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1496
    SETDIJ:  cpu time      1.0059: real time      1.0087
    EDDIAG:  cpu time      0.7591: real time      0.7640
  RMM-DIIS:  cpu time      2.7491: real time      2.7694
    ORTHCH:  cpu time      0.1591: real time      0.1600
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.8225: real time      4.8526

 eigenvalue-minimisations  :  2505
 total energy-change (2. order) :-0.4844483E-04  (-0.6952668E-04)
 number of electron    1199.9999925 magnetization      -0.0000000
 augmentation part      -31.8435736 magnetization       0.0000137

  free energy =  -0.181178549169E+04  energy without entropy=  -0.181178549168E+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        1.003   1.376   0.370   2.749
    3        1.006   1.390   0.376   2.771
    4        1.007   1.399   0.381   2.787
    5        1.007   1.392   0.376   2.775
    6        1.006   1.393   0.377   2.777
    7        1.007   1.399   0.380   2.786
    8        1.007   1.393   0.377   2.777
    9        1.006   1.389   0.375   2.770
   10        1.009   1.406   0.383   2.799
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.764
   13        1.010   1.403   0.381   2.794
   14        1.005   1.386   0.374   2.765
   15        1.005   1.388   0.374   2.768
   16        1.012   1.409   0.390   2.812
   17        1.005   1.384   0.373   2.762
   18        1.007   1.396   0.378   2.781
   19        1.045   1.402   0.395   2.842
   20        1.001   1.372   0.376   2.749
   21        1.005   1.383   0.373   2.761
   22        1.018   1.361   0.371   2.750
   23        1.021   1.412   0.388   2.820
   24        1.002   1.367   0.366   2.735
   25        1.011   1.415   0.389   2.815
   26        1.002   1.325   0.354   2.680
   27        1.006   1.391   0.376   2.774
   28        1.009   1.406   0.383   2.798
   29        1.004   1.378   0.370   2.753
   30        1.006   1.389   0.375   2.770
   31        1.013   1.399   0.387   2.799
   32        1.006   1.392   0.377   2.775
   33        1.007   1.394   0.378   2.778
   34        1.040   1.434   0.429   2.902
   35        0.998   1.356   0.366   2.719
   36        1.009   1.404   0.381   2.794
   37        1.036   1.357   0.377   2.771
   38        1.025   1.415   0.389   2.829
   39        1.002   1.370   0.368   2.740
   40        1.011   1.413   0.387   2.811
   41        1.008   1.376   0.369   2.753
   42        1.007   1.395   0.378   2.780
   43        1.011   1.412   0.385   2.808
   44        1.006   1.390   0.376   2.773
   45        1.005   1.386   0.374   2.766
   46        1.005   1.385   0.374   2.764
   47        1.005   1.385   0.373   2.763
   48        1.004   1.380   0.371   2.755
   49        1.012   1.398   0.387   2.797
   50        1.006   1.393   0.378   2.777
   51        1.006   1.392   0.376   2.775
   52        1.009   1.397   0.386   2.793
   53        1.007   1.397   0.379   2.784
   54        1.007   1.399   0.380   2.786
   55        1.007   1.392   0.378   2.777
   56        1.001   1.324   0.354   2.679
   57        1.007   1.395   0.378   2.779
   58        1.006   1.396   0.379   2.781
   59        1.006   1.387   0.374   2.767
   60        1.006   1.389   0.375   2.770
   61        1.006   1.390   0.376   2.772
   62        1.006   1.390   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.010   1.406   0.382   2.798
   65        1.006   1.392   0.377   2.774
   66        1.005   1.388   0.375   2.768
   67        1.007   1.394   0.378   2.778
   68        1.007   1.395   0.378   2.779
   69        1.005   1.386   0.374   2.766
   70        1.010   1.405   0.382   2.797
   71        1.005   1.384   0.373   2.761
   72        1.006   1.389   0.375   2.770
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.006   1.388   0.375   2.769
   76        1.004   1.382   0.372   2.758
   77        1.005   1.385   0.374   2.763
   78        1.006   1.390   0.375   2.771
   79        1.007   1.398   0.380   2.785
   80        1.005   1.398   0.382   2.786
   81        1.005   1.385   0.373   2.763
   82        1.005   1.382   0.373   2.760
   83        1.000   1.348   0.358   2.706
   84        1.009   1.402   0.381   2.791
   85        1.006   1.392   0.376   2.774
   86        1.007   1.397   0.379   2.783
   87        1.004   1.379   0.371   2.754
   88        1.005   1.385   0.373   2.764
   89        1.006   1.394   0.378   2.778
   90        1.006   1.391   0.376   2.773
   91        1.006   1.393   0.377   2.776
   92        1.008   1.396   0.379   2.782
   93        1.006   1.393   0.377   2.776
   94        1.013   1.411   0.393   2.817
   95        1.010   1.400   0.390   2.800
   96        1.004   1.379   0.371   2.754
   97        1.001   1.318   0.354   2.673
   98        1.008   1.265   0.382   2.655
   99        1.003   1.381   0.375   2.759
  100        1.006   1.385   0.375   2.765
  101        1.018   1.398   0.384   2.800
  102        1.007   1.397   0.379   2.783
  103        1.006   1.392   0.377   2.775
  104        1.009   1.403   0.382   2.795
  105        1.005   1.384   0.373   2.763
  106        1.004   1.380   0.371   2.755
  107        1.007   1.393   0.378   2.777
  108        1.005   1.387   0.374   2.766
  109        1.010   1.392   0.383   2.786
  110        1.005   1.385   0.382   2.772
  111        1.005   1.384   0.373   2.761
  112        1.006   1.381   0.381   2.767
  113        1.007   1.353   0.370   2.729
  114        1.008   1.398   0.379   2.785
  115        1.005   1.384   0.374   2.763
  116        1.016   1.389   0.383   2.788
  117        1.008   1.403   0.382   2.792
  118        1.006   1.394   0.378   2.778
  119        1.008   1.399   0.380   2.787
  120        1.005   1.384   0.373   2.762
  121        1.005   1.382   0.372   2.758
  122        1.006   1.392   0.377   2.775
  123        1.005   1.386   0.373   2.764
  124        1.004   1.378   0.370   2.752
  125        1.006   1.390   0.376   2.772
  126        1.005   1.385   0.373   2.763
  127        1.005   1.386   0.374   2.766
  128        1.004   1.378   0.372   2.754
  129        1.006   1.391   0.376   2.773
  130        1.005   1.387   0.374   2.766
  131        1.007   1.397   0.380   2.785
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.777
  134        1.008   1.403   0.382   2.794
  135        1.005   1.381   0.371   2.757
  136        1.005   1.387   0.375   2.767
  137        1.008   1.401   0.380   2.789
  138        1.005   1.386   0.374   2.765
  139        1.006   1.389   0.375   2.770
  140        1.005   1.383   0.373   2.761
  141        1.006   1.390   0.376   2.772
  142        1.006   1.388   0.375   2.768
  143        1.004   1.376   0.370   2.749
  144        1.006   1.391   0.376   2.774
  145        1.005   1.384   0.373   2.761
  146        1.007   1.398   0.379   2.785
  147        1.005   1.386   0.374   2.765
  148        1.005   1.385   0.374   2.764
  149        1.007   1.401   0.381   2.789
  150        1.006   1.390   0.375   2.771
  151        1.239   2.453   0.000   3.693
  152        1.239   2.454   0.000   3.694
  153        1.239   2.449   0.000   3.688
  154        1.239   2.454   0.000   3.694
  155        1.240   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.445   0.000   3.685
  159        1.240   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.691
  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   3.694
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.242   2.442   0.000   3.684
  170        1.247   2.460   0.000   3.707
  171        1.240   2.448   0.000   3.688
  172        1.241   2.442   0.000   3.682
  173        1.255   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.691
  176        1.243   2.462   0.000   3.705
  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   2.452   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.691
  184        1.239   2.453   0.000   3.693
  185        1.247   2.431   0.000   3.678
  186        1.240   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.402   0.000   3.659
  189        1.241   2.465   0.000   3.707
  190        1.239   2.453   0.000   3.693
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.452   0.000   3.691
  194        1.239   2.454   0.000   3.693
  195        1.239   2.450   0.000   3.690
  196        1.239   2.448   0.000   3.688
  197        1.239   2.453   0.000   3.692
  198        1.239   2.449   0.000   3.688
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.690
  202        1.240   2.452   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   2.451   0.000   3.690
  206        1.243   2.458   0.000   3.701
  207        1.240   2.442   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.239   2.453   0.000   3.692
  210        1.240   2.449   0.000   3.689
  211        1.239   2.452   0.000   3.691
  212        1.239   2.451   0.000   3.691
  213        1.239   2.452   0.000   3.691
  214        1.239   2.449   0.000   3.689
  215        1.239   2.452   0.000   3.692
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.687
  219        1.239   2.453   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   3.690
  226        1.242   2.447   0.000   3.690
  227        1.239   2.451   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   2.448   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   2.452   0.000   3.692
  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   2.453   0.000   3.692
  239        1.239   2.449   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.447   0.000   3.687
  243        1.239   2.454   0.000   3.693
  244        1.259   2.418   0.000   3.677
  245        1.243   2.443   0.000   3.687
  246        1.239   2.447   0.000   3.686
  247        1.251   2.410   0.000   3.661
  248        1.248   2.451   0.000   3.699
  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   2.451   0.000   3.690
  253        1.239   2.460   0.000   3.700
  254        1.240   2.445   0.000   3.685
  255        1.239   2.450   0.000   3.689
  256        1.242   2.452   0.000   3.695
  257        1.239   2.451   0.000   3.691
  258        1.239   2.452   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   2.451   0.000   3.691
  262        1.252   2.426   0.000   3.678
  263        1.245   2.449   0.000   3.694
  264        1.239   2.456   0.000   3.695
  265        1.243   2.457   0.000   3.700
  266        1.252   2.403   0.000   3.655
  267        1.239   2.452   0.000   3.691
  268        1.240   2.460   0.000   3.700
  269        1.240   2.451   0.000   3.691
  270        1.239   2.451   0.000   3.690
  271        1.240   2.453   0.000   3.692
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.693
  275        1.239   2.454   0.000   3.694
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.455   0.000   3.694
  279        1.239   2.454   0.000   3.693
  280        1.242   2.451   0.000   3.693
  281        1.240   2.448   0.000   3.688
  282        1.239   2.451   0.000   3.690
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.696
  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   3.695
  290        1.239   2.452   0.000   3.691
  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   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.453   0.000   3.692
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.193 575.587  56.505 969.285



 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      0.1424: real time      0.1511
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8079: real time      1.8187
    FORCOR:  cpu time      1.2103: real time      1.2139
    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  =     -1811.78549169 eV

  energy  without entropy=    -1811.78549168  energy(sigma->0) =    -1811.78549169
 
 d Force = 0.4847445E-01[ 0.634E-02, 0.906E-01]  d Energy = 0.4858610E-01-0.112E-03
 d Force =-0.2376625E+00[-0.322E+00,-0.154E+00]  d Ewald  =-0.2376692E+00 0.665E-05


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


    POTLOK:  cpu time      1.1517: real time      1.1570


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.294273    0.058607
  FORCE total and by dimension    1.015104    0.285455
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.048586  1 .order   -0.048474   -0.090614   -0.006335
  (g-gl).g = 0.777E-01      g.g   = 0.781E-01  gl.gl    = 0.105E+00
 g(Force)  = 0.781E-01   g(Stress)= 0.000E+00 ortho     = 0.883E-03
 gamma     =   0.73705
 trial     =   1.15044
 opt step  =   1.23692  (harmonic =   1.23692) maximal distance =0.01867241
 next E    = -1811.785618   (d E  =  -0.04871)


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


    WAVPRE:  cpu time      0.0610: real time      0.0668
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135846.27 KBytes
  max/ min on nodes  :       6980.70       4309.65

    ORTHCH:  cpu time      0.7183: real time      0.7227
     LOOP+:  cpu time     40.3355: real time     40.6291


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


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0113: real time      1.0141
     EDDAV:  cpu time      7.0924: real time      7.1498
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1397: real time      0.1406
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.3955: real time      8.4576

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1172600E-03  (-0.1478481E-01)
 number of electron    1199.9999926 magnetization      -0.0000000
 augmentation part      -31.8426147 magnetization       0.0000079

  free energy =  -0.181178556051E+04  energy without entropy=  -0.181178556050E+04


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




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


    POTLOK:  cpu time      0.1481: real time      0.1491
    SETDIJ:  cpu time      1.0030: real time      1.0059
    EDDIAG:  cpu time      0.7571: real time      0.7620
  RMM-DIIS:  cpu time      3.4914: real time      3.5235
    ORTHCH:  cpu time      0.1572: real time      0.1582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1355: real time      0.1363
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6959: real time      5.7385

 eigenvalue-minimisations  :  3374
 total energy-change (2. order) :-0.2015807E-03  (-0.2442370E-03)
 number of electron    1199.9999926 magnetization      -0.0000000
 augmentation part      -31.8426769 magnetization       0.0000065

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9964
  0.9964

  free energy =  -0.181178576209E+04  energy without entropy=  -0.181178576208E+04


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




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


    POTLOK:  cpu time      0.1470: real time      0.1480
    SETDIJ:  cpu time      1.0103: real time      1.0130
    EDDIAG:  cpu time      0.7500: real time      0.7548
  RMM-DIIS:  cpu time      2.4700: real time      2.4874
    ORTHCH:  cpu time      0.1596: real time      0.1607
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5377: real time      4.5647

 eigenvalue-minimisations  :  2276
 total energy-change (2. order) :-0.2589377E-04  (-0.3681156E-04)
 number of electron    1199.9999926 magnetization      -0.0000000
 augmentation part      -31.8426769 magnetization       0.0000065

  free energy =  -0.181178578798E+04  energy without entropy=  -0.181178578797E+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        1.003   1.376   0.370   2.749
    3        1.006   1.390   0.376   2.771
    4        1.007   1.399   0.381   2.787
    5        1.007   1.392   0.376   2.775
    6        1.006   1.393   0.377   2.776
    7        1.008   1.399   0.380   2.787
    8        1.007   1.393   0.377   2.777
    9        1.006   1.389   0.375   2.770
   10        1.009   1.407   0.383   2.799
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.765
   13        1.010   1.404   0.381   2.795
   14        1.005   1.386   0.374   2.765
   15        1.005   1.388   0.374   2.767
   16        1.012   1.410   0.391   2.812
   17        1.005   1.384   0.373   2.762
   18        1.007   1.396   0.378   2.782
   19        1.045   1.401   0.395   2.841
   20        1.001   1.372   0.375   2.748
   21        1.005   1.383   0.373   2.761
   22        1.018   1.361   0.371   2.750
   23        1.021   1.412   0.388   2.821
   24        1.002   1.367   0.366   2.735
   25        1.011   1.415   0.389   2.815
   26        1.002   1.325   0.354   2.681
   27        1.006   1.391   0.376   2.773
   28        1.009   1.406   0.383   2.798
   29        1.004   1.378   0.370   2.752
   30        1.006   1.390   0.376   2.771
   31        1.013   1.399   0.387   2.799
   32        1.006   1.392   0.377   2.775
   33        1.007   1.394   0.378   2.778
   34        1.040   1.433   0.429   2.903
   35        0.998   1.356   0.366   2.719
   36        1.009   1.404   0.381   2.794
   37        1.036   1.357   0.377   2.770
   38        1.025   1.415   0.389   2.830
   39        1.002   1.369   0.368   2.739
   40        1.011   1.413   0.387   2.811
   41        1.008   1.376   0.369   2.752
   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        1.005   1.386   0.374   2.766
   46        1.005   1.385   0.374   2.764
   47        1.005   1.385   0.373   2.763
   48        1.004   1.380   0.371   2.754
   49        1.012   1.398   0.386   2.797
   50        1.006   1.393   0.378   2.777
   51        1.006   1.392   0.377   2.775
   52        1.009   1.397   0.386   2.792
   53        1.007   1.397   0.379   2.783
   54        1.007   1.399   0.380   2.786
   55        1.007   1.391   0.378   2.777
   56        1.001   1.324   0.354   2.679
   57        1.007   1.395   0.378   2.780
   58        1.006   1.396   0.379   2.781
   59        1.006   1.388   0.375   2.768
   60        1.006   1.389   0.375   2.770
   61        1.006   1.390   0.376   2.772
   62        1.006   1.390   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.010   1.406   0.382   2.798
   65        1.006   1.391   0.377   2.774
   66        1.005   1.389   0.375   2.769
   67        1.007   1.394   0.378   2.779
   68        1.007   1.395   0.378   2.780
   69        1.005   1.387   0.374   2.766
   70        1.010   1.405   0.382   2.797
   71        1.005   1.384   0.373   2.761
   72        1.006   1.389   0.375   2.770
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.006   1.388   0.375   2.769
   76        1.004   1.382   0.372   2.758
   77        1.005   1.384   0.373   2.762
   78        1.006   1.390   0.376   2.771
   79        1.007   1.398   0.380   2.785
   80        1.005   1.398   0.382   2.785
   81        1.005   1.385   0.373   2.763
   82        1.005   1.382   0.373   2.760
   83        1.000   1.348   0.358   2.705
   84        1.009   1.402   0.381   2.791
   85        1.006   1.391   0.376   2.774
   86        1.007   1.397   0.379   2.783
   87        1.004   1.379   0.371   2.754
   88        1.005   1.385   0.373   2.763
   89        1.006   1.394   0.378   2.778
   90        1.006   1.391   0.376   2.773
   91        1.006   1.393   0.377   2.776
   92        1.008   1.396   0.379   2.782
   93        1.006   1.393   0.377   2.776
   94        1.014   1.412   0.393   2.818
   95        1.010   1.400   0.390   2.800
   96        1.004   1.379   0.371   2.755
   97        1.001   1.318   0.354   2.673
   98        1.008   1.265   0.382   2.656
   99        1.003   1.381   0.375   2.759
  100        1.006   1.385   0.375   2.765
  101        1.018   1.398   0.384   2.801
  102        1.007   1.397   0.379   2.783
  103        1.006   1.392   0.377   2.775
  104        1.009   1.403   0.382   2.794
  105        1.005   1.384   0.373   2.762
  106        1.004   1.380   0.371   2.755
  107        1.007   1.393   0.378   2.777
  108        1.005   1.387   0.374   2.766
  109        1.010   1.392   0.383   2.785
  110        1.005   1.385   0.382   2.773
  111        1.005   1.384   0.373   2.761
  112        1.006   1.381   0.381   2.768
  113        1.007   1.353   0.370   2.730
  114        1.008   1.398   0.379   2.785
  115        1.005   1.384   0.374   2.763
  116        1.016   1.389   0.383   2.788
  117        1.008   1.403   0.382   2.793
  118        1.006   1.394   0.378   2.778
  119        1.008   1.399   0.380   2.788
  120        1.005   1.384   0.373   2.762
  121        1.005   1.382   0.372   2.758
  122        1.006   1.392   0.377   2.775
  123        1.005   1.385   0.373   2.764
  124        1.004   1.378   0.370   2.752
  125        1.006   1.390   0.376   2.772
  126        1.005   1.385   0.373   2.763
  127        1.005   1.386   0.374   2.765
  128        1.004   1.378   0.372   2.754
  129        1.006   1.391   0.376   2.773
  130        1.005   1.387   0.374   2.766
  131        1.007   1.398   0.380   2.785
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.777
  134        1.008   1.403   0.382   2.794
  135        1.005   1.381   0.371   2.757
  136        1.005   1.387   0.374   2.767
  137        1.008   1.401   0.380   2.789
  138        1.005   1.386   0.374   2.765
  139        1.006   1.389   0.375   2.769
  140        1.005   1.383   0.373   2.760
  141        1.006   1.390   0.376   2.772
  142        1.006   1.388   0.375   2.768
  143        1.004   1.376   0.370   2.749
  144        1.006   1.392   0.376   2.774
  145        1.005   1.384   0.373   2.761
  146        1.007   1.398   0.379   2.784
  147        1.005   1.386   0.374   2.766
  148        1.005   1.385   0.374   2.764
  149        1.007   1.401   0.381   2.789
  150        1.006   1.390   0.375   2.771
  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   3.688
  154        1.239   2.454   0.000   3.694
  155        1.240   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.689
  157        1.239   2.453   0.000   3.692
  158        1.240   2.445   0.000   3.685
  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   2.451   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   3.694
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.242   2.442   0.000   3.684
  170        1.247   2.461   0.000   3.708
  171        1.240   2.448   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        1.240   2.452   0.000   3.691
  176        1.243   2.462   0.000   3.705
  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   2.452   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.691
  184        1.239   2.454   0.000   3.693
  185        1.247   2.431   0.000   3.678
  186        1.240   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.402   0.000   3.659
  189        1.241   2.465   0.000   3.707
  190        1.239   2.453   0.000   3.693
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.452   0.000   3.691
  194        1.239   2.454   0.000   3.693
  195        1.239   2.450   0.000   3.690
  196        1.239   2.448   0.000   3.688
  197        1.239   2.453   0.000   3.692
  198        1.239   2.449   0.000   3.688
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.689
  202        1.240   2.452   0.000   3.692
  203        1.239   2.447   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   2.458   0.000   3.701
  207        1.240   2.442   0.000   3.683
  208        1.239   2.451   0.000   3.691
  209        1.239   2.453   0.000   3.692
  210        1.240   2.449   0.000   3.689
  211        1.239   2.452   0.000   3.691
  212        1.239   2.451   0.000   3.691
  213        1.239   2.452   0.000   3.691
  214        1.239   2.450   0.000   3.689
  215        1.239   2.452   0.000   3.692
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.687
  219        1.239   2.453   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   3.690
  226        1.242   2.447   0.000   3.690
  227        1.240   2.451   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.463   0.000   3.706
  230        1.239   2.448   0.000   3.688
  231        1.240   2.449   0.000   3.688
  232        1.241   2.454   0.000   3.694
  233        1.240   2.452   0.000   3.692
  234        1.239   2.455   0.000   3.695
  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   3.689
  238        1.239   2.453   0.000   3.692
  239        1.239   2.449   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.447   0.000   3.686
  243        1.239   2.454   0.000   3.693
  244        1.259   2.418   0.000   3.677
  245        1.243   2.443   0.000   3.687
  246        1.239   2.447   0.000   3.687
  247        1.251   2.410   0.000   3.661
  248        1.248   2.452   0.000   3.699
  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   2.451   0.000   3.690
  253        1.239   2.460   0.000   3.700
  254        1.240   2.445   0.000   3.685
  255        1.239   2.450   0.000   3.689
  256        1.242   2.452   0.000   3.695
  257        1.239   2.451   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.247   2.432   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.252   2.425   0.000   3.677
  263        1.245   2.449   0.000   3.694
  264        1.239   2.456   0.000   3.695
  265        1.243   2.457   0.000   3.700
  266        1.252   2.403   0.000   3.655
  267        1.239   2.452   0.000   3.691
  268        1.240   2.460   0.000   3.700
  269        1.240   2.451   0.000   3.691
  270        1.239   2.451   0.000   3.690
  271        1.240   2.453   0.000   3.692
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.693
  275        1.239   2.454   0.000   3.694
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.455   0.000   3.694
  279        1.239   2.454   0.000   3.693
  280        1.242   2.451   0.000   3.693
  281        1.240   2.448   0.000   3.688
  282        1.239   2.451   0.000   3.690
  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   2.457   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   3.695
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.453   0.000   3.692
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.193 575.587  56.506 969.285



 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      0.1361: real time      0.1368
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8339: real time      1.8453
    FORCOR:  cpu time      1.2052: real time      1.2088
    FORHAR:  cpu time      0.0713: real time      0.0715
    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  =     -1811.78578798 eV

  energy  without entropy=    -1811.78578797  energy(sigma->0) =    -1811.78578798
 
 d Force = 0.2203167E-03[-0.356E-04, 0.476E-03]  d Energy = 0.2962897E-03-0.760E-04
 d Force =-0.2464788E-01[-0.251E-01,-0.242E-01]  d Ewald  =-0.2464938E-01 0.150E-05


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


    POTLOK:  cpu time      1.1614: real time      1.1656


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.336525    0.062625
  FORCE total and by dimension    1.084691    0.325450
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0611: real time      0.0667
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135864.73 KBytes
  max/ min on nodes  :       6981.09       4310.61

    ORTHCH:  cpu time      0.7153: real time      0.7197
     LOOP+:  cpu time     23.9256: real time     24.1058


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


    POTLOK:  cpu time      0.1483: real time      0.1493
    SETDIJ:  cpu time      1.0341: real time      1.0371
     EDDAV:  cpu time      5.9960: real time      6.0380
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1393: real time      0.1400
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3212: real time      7.3680

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4086049E-02  (-0.2134663E+01)
 number of electron    1199.9999934 magnetization      -0.0000000
 augmentation part      -31.8396406 magnetization      -0.0000086

  free energy =  -0.181178984814E+04  energy without entropy=  -0.181178984813E+04


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1503: real time      0.1841
    SETDIJ:  cpu time      1.0062: real time      1.0089
    EDDIAG:  cpu time      0.7552: real time      0.7598
  RMM-DIIS:  cpu time      3.4493: real time      3.4739
    ORTHCH:  cpu time      0.1574: real time      0.1584
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1357: real time      0.1365
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6575: real time      5.7250

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2574210E-01  (-0.3313327E-01)
 number of electron    1199.9999934 magnetization      -0.0000000
 augmentation part      -31.8381619 magnetization       0.0000032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0189
  1.0189

  free energy =  -0.181181559024E+04  energy without entropy=  -0.181181559023E+04


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1495
    SETDIJ:  cpu time      1.0113: real time      1.0141
    EDDIAG:  cpu time      0.7550: real time      0.7600
  RMM-DIIS:  cpu time      3.6655: real time      3.6971
    ORTHCH:  cpu time      0.1587: real time      0.1596
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1376: real time      0.1383
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8802: real time      5.9222

 eigenvalue-minimisations  :  3547
 total energy-change (2. order) :-0.2508816E-02  (-0.4791812E-02)
 number of electron    1199.9999934 magnetization      -0.0000000
 augmentation part      -31.8385867 magnetization       0.0000069

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2189
  1.2189  1.2189

  free energy =  -0.181181809905E+04  energy without entropy=  -0.181181809905E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1502
    SETDIJ:  cpu time      0.9971: real time      0.9999
    EDDIAG:  cpu time      0.7495: real time      0.7542
  RMM-DIIS:  cpu time      3.5451: real time      3.5787
    ORTHCH:  cpu time      0.1583: real time      0.1592
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1357: real time      0.1364
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7386: real time      5.7825

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) : 0.1096132E-02  (-0.6231106E-03)
 number of electron    1199.9999934 magnetization      -0.0000000
 augmentation part      -31.8401251 magnetization       0.0000063

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4482
  2.1447  0.9272  1.2726

  free energy =  -0.181181700292E+04  energy without entropy=  -0.181181700292E+04


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1519
    SETDIJ:  cpu time      1.0000: real time      1.0028
    EDDIAG:  cpu time      0.7507: real time      0.7557
  RMM-DIIS:  cpu time      5.0613: real time      5.0979
    ORTHCH:  cpu time      0.1646: real time      0.1655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1334: real time      0.1341
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      7.2650: real time      7.3122

 eigenvalue-minimisations  :  3383
 total energy-change (2. order) : 0.5748244E-04  (-0.2117807E-03)
 number of electron    1199.9999934 magnetization      -0.0000000
 augmentation part      -31.8407606 magnetization      -0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  2.2110  0.8815  1.3491  1.3491

  free energy =  -0.181181694544E+04  energy without entropy=  -0.181181694544E+04


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1488
    SETDIJ:  cpu time      1.0023: real time      1.0051
    EDDIAG:  cpu time      0.7406: real time      0.7456
  RMM-DIIS:  cpu time      2.5306: real time      2.5486
    ORTHCH:  cpu time      0.1630: real time      0.1639
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.5851: real time      4.6128

 eigenvalue-minimisations  :  2369
 total energy-change (2. order) :-0.3556901E-04  (-0.4982468E-04)
 number of electron    1199.9999934 magnetization      -0.0000000
 augmentation part      -31.8407606 magnetization      -0.0000003

  free energy =  -0.181181698101E+04  energy without entropy=  -0.181181698100E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.388   0.374   2.769
    2        1.004   1.378   0.370   2.752
    3        1.006   1.389   0.375   2.771
    4        1.007   1.403   0.382   2.792
    5        1.007   1.392   0.376   2.775
    6        1.006   1.393   0.377   2.777
    7        1.008   1.400   0.381   2.789
    8        1.007   1.395   0.378   2.781
    9        1.006   1.390   0.375   2.771
   10        1.008   1.401   0.381   2.790
   11        1.005   1.382   0.372   2.759
   12        1.005   1.387   0.374   2.766
   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   2.765
   16        1.011   1.406   0.389   2.807
   17        1.005   1.383   0.373   2.760
   18        1.007   1.398   0.379   2.785
   19        1.047   1.407   0.398   2.851
   20        1.001   1.374   0.376   2.751
   21        1.005   1.382   0.373   2.760
   22        1.018   1.359   0.369   2.746
   23        1.021   1.412   0.388   2.821
   24        1.002   1.368   0.367   2.736
   25        1.011   1.415   0.389   2.815
   26        1.002   1.323   0.353   2.678
   27        1.006   1.391   0.376   2.774
   28        1.009   1.405   0.383   2.797
   29        1.004   1.378   0.371   2.753
   30        1.006   1.390   0.376   2.771
   31        1.012   1.398   0.387   2.798
   32        1.006   1.393   0.377   2.777
   33        1.006   1.390   0.376   2.771
   34        1.038   1.426   0.425   2.889
   35        0.997   1.353   0.365   2.715
   36        1.009   1.405   0.381   2.795
   37        1.037   1.355   0.376   2.769
   38        1.025   1.416   0.390   2.831
   39        1.002   1.367   0.366   2.736
   40        1.012   1.415   0.388   2.814
   41        1.008   1.376   0.368   2.752
   42        1.007   1.397   0.378   2.782
   43        1.011   1.411   0.385   2.807
   44        1.006   1.391   0.376   2.774
   45        1.005   1.386   0.374   2.766
   46        1.005   1.384   0.373   2.762
   47        1.005   1.388   0.375   2.767
   48        1.005   1.384   0.373   2.762
   49        1.013   1.399   0.387   2.798
   50        1.006   1.394   0.378   2.778
   51        1.006   1.391   0.376   2.774
   52        1.009   1.394   0.385   2.787
   53        1.007   1.397   0.379   2.782
   54        1.007   1.396   0.378   2.781
   55        1.007   1.392   0.379   2.778
   56        1.001   1.323   0.353   2.677
   57        1.007   1.396   0.378   2.781
   58        1.006   1.393   0.377   2.776
   59        1.006   1.389   0.375   2.771
   60        1.006   1.388   0.375   2.769
   61        1.005   1.390   0.376   2.771
   62        1.006   1.389   0.375   2.770
   63        1.005   1.388   0.375   2.769
   64        1.010   1.406   0.382   2.798
   65        1.006   1.389   0.375   2.770
   66        1.005   1.389   0.375   2.769
   67        1.007   1.396   0.379   2.782
   68        1.007   1.396   0.379   2.781
   69        1.006   1.390   0.375   2.771
   70        1.009   1.403   0.381   2.794
   71        1.004   1.381   0.372   2.757
   72        1.005   1.387   0.374   2.766
   73        1.007   1.394   0.378   2.779
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.766
   76        1.004   1.379   0.371   2.753
   77        1.005   1.385   0.374   2.763
   78        1.006   1.393   0.377   2.776
   79        1.007   1.400   0.381   2.789
   80        1.006   1.404   0.384   2.794
   81        1.005   1.386   0.374   2.764
   82        1.005   1.385   0.375   2.765
   83        0.999   1.346   0.358   2.703
   84        1.009   1.403   0.381   2.792
   85        1.006   1.391   0.376   2.774
   86        1.007   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.756
   88        1.005   1.385   0.373   2.763
   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   1.400   0.381   2.789
   93        1.006   1.390   0.376   2.772
   94        1.013   1.411   0.392   2.816
   95        1.012   1.407   0.393   2.812
   96        1.004   1.380   0.371   2.756
   97        1.001   1.319   0.354   2.674
   98        1.007   1.267   0.384   2.658
   99        1.003   1.379   0.374   2.756
  100        1.006   1.387   0.376   2.769
  101        1.018   1.395   0.383   2.797
  102        1.008   1.403   0.382   2.792
  103        1.007   1.393   0.377   2.777
  104        1.009   1.404   0.383   2.796
  105        1.005   1.382   0.372   2.759
  106        1.004   1.379   0.371   2.754
  107        1.006   1.390   0.376   2.773
  108        1.006   1.388   0.374   2.768
  109        1.010   1.391   0.383   2.783
  110        1.005   1.383   0.382   2.770
  111        1.004   1.382   0.372   2.759
  112        1.006   1.383   0.381   2.770
  113        1.007   1.356   0.371   2.735
  114        1.008   1.396   0.378   2.781
  115        1.005   1.383   0.374   2.761
  116        1.017   1.390   0.384   2.791
  117        1.007   1.401   0.381   2.790
  118        1.007   1.395   0.378   2.779
  119        1.008   1.396   0.378   2.781
  120        1.006   1.387   0.374   2.768
  121        1.005   1.384   0.373   2.762
  122        1.006   1.390   0.376   2.772
  123        1.005   1.384   0.373   2.762
  124        1.004   1.379   0.371   2.753
  125        1.005   1.389   0.376   2.771
  126        1.006   1.388   0.375   2.769
  127        1.005   1.385   0.373   2.763
  128        1.004   1.379   0.372   2.755
  129        1.007   1.393   0.377   2.777
  130        1.005   1.385   0.373   2.763
  131        1.008   1.399   0.381   2.787
  132        1.005   1.383   0.372   2.760
  133        1.006   1.393   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   0.374   2.767
  137        1.008   1.401   0.380   2.789
  138        1.005   1.384   0.373   2.761
  139        1.005   1.388   0.375   2.768
  140        1.004   1.382   0.372   2.758
  141        1.006   1.388   0.375   2.768
  142        1.006   1.389   0.375   2.770
  143        1.004   1.379   0.371   2.754
  144        1.006   1.390   0.376   2.772
  145        1.006   1.390   0.375   2.771
  146        1.007   1.396   0.378   2.782
  147        1.005   1.386   0.374   2.765
  148        1.005   1.384   0.373   2.762
  149        1.007   1.397   0.379   2.783
  150        1.006   1.389   0.375   2.769
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.450   0.000   3.689
  154        1.239   2.455   0.000   3.694
  155        1.240   2.449   0.000   3.689
  156        1.240   2.448   0.000   3.688
  157        1.239   2.453   0.000   3.693
  158        1.240   2.444   0.000   3.684
  159        1.240   2.452   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   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   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   3.689
  169        1.242   2.442   0.000   3.684
  170        1.247   2.455   0.000   3.703
  171        1.240   2.447   0.000   3.686
  172        1.241   2.442   0.000   3.682
  173        1.255   2.403   0.000   3.658
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.443   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.455   0.000   3.695
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.695
  185        1.246   2.437   0.000   3.682
  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        1.241   2.466   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.441   0.000   3.686
  192        1.240   2.446   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.452   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.453   0.000   3.692
  198        1.239   2.450   0.000   3.690
  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   3.689
  202        1.240   2.452   0.000   3.692
  203        1.239   2.447   0.000   3.686
  204        1.240   2.452   0.000   3.692
  205        1.239   2.451   0.000   3.691
  206        1.243   2.459   0.000   3.702
  207        1.240   2.443   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.453   0.000   3.692
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.452   0.000   3.692
  216        1.239   2.450   0.000   3.689
  217        1.239   2.451   0.000   3.691
  218        1.239   2.447   0.000   3.687
  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   3.689
  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   3.690
  226        1.242   2.446   0.000   3.689
  227        1.240   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.462   0.000   3.704
  230        1.239   2.447   0.000   3.687
  231        1.240   2.450   0.000   3.689
  232        1.241   2.452   0.000   3.693
  233        1.240   2.454   0.000   3.694
  234        1.239   2.455   0.000   3.695
  235        1.239   2.458   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   2.452   0.000   3.691
  239        1.239   2.450   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.458   0.000   3.697
  242        1.239   2.446   0.000   3.686
  243        1.239   2.455   0.000   3.694
  244        1.259   2.422   0.000   3.681
  245        1.243   2.445   0.000   3.688
  246        1.239   2.449   0.000   3.688
  247        1.251   2.410   0.000   3.661
  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   2.445   0.000   3.685
  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   3.691
  258        1.239   2.451   0.000   3.690
  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        1.253   2.422   0.000   3.676
  263        1.245   2.450   0.000   3.695
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.452   0.000   3.692
  268        1.240   2.461   0.000   3.701
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.450   0.000   3.692
  275        1.239   2.454   0.000   3.693
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.691
  278        1.239   2.454   0.000   3.693
  279        1.239   2.453   0.000   3.693
  280        1.242   2.451   0.000   3.693
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.690
  283        1.239   2.457   0.000   3.696
  284        1.240   2.445   0.000   3.685
  285        1.239   2.449   0.000   3.689
  286        1.239   2.457   0.000   3.696
  287        1.239   2.449   0.000   3.689
  288        1.239   2.449   0.000   3.688
  289        1.239   2.455   0.000   3.694
  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   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.454   0.000   3.694
  299        1.239   2.453   0.000   3.692
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        337.189 575.592  56.509 969.290



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16       -0.000   0.000  -0.000   0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000  -0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000  -0.000  -0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1297: real time      0.1305
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8494: real time      1.8606
    FORCOR:  cpu time      1.2135: real time      1.2170
    FORHAR:  cpu time      0.0711: real time      0.0713
    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  =     -1811.81698101 eV

  energy  without entropy=    -1811.81698100  energy(sigma->0) =    -1811.81698101
 
 d Force = 0.3049083E-01[-0.495E-02, 0.659E-01]  d Energy = 0.3119302E-01-0.702E-03
 d Force =-0.3862686E+00[-0.465E+00,-0.307E+00]  d Ewald  =-0.3862265E+00-0.421E-04


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


    POTLOK:  cpu time      1.1554: real time      1.1593


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.218486    0.050263
  FORCE total and by dimension    0.870579    0.194298
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.031193  1 .order   -0.030491   -0.065932    0.004950
  (g-gl).g = 0.568E-01      g.g   = 0.568E-01  gl.gl    = 0.781E-01
 g(Force)  = 0.568E-01   g(Stress)= 0.000E+00 ortho     =-0.411E-03
 gamma     =   0.72729
 trial     =   1.16773
 opt step  =   1.08619  (harmonic =   1.08619) maximal distance =0.01589862
 next E    = -1811.816452   (d E  =  -0.03066)


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


    WAVPRE:  cpu time      0.0674: real time      0.0750
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135861.26 KBytes
  max/ min on nodes  :       6981.20       4310.30

    ORTHCH:  cpu time      0.7141: real time      0.7182
     LOOP+:  cpu time     41.7485: real time     42.0844


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1474: real time      0.1484
    SETDIJ:  cpu time      1.0062: real time      1.0087
     EDDAV:  cpu time      7.0789: real time      7.1321
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1384: real time      0.1391
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.3745: real time      8.4321

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.8276280E-04  (-0.1042286E-01)
 number of electron    1199.9999933 magnetization      -0.0000000
 augmentation part      -31.8403384 magnetization      -0.0000008

  free energy =  -0.181181702820E+04  energy without entropy=  -0.181181702820E+04


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1482: real time      0.1491
    SETDIJ:  cpu time      1.0009: real time      1.0035
    EDDIAG:  cpu time      0.7582: real time      0.7628
  RMM-DIIS:  cpu time      3.2356: real time      3.2573
    ORTHCH:  cpu time      0.1581: real time      0.1631
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.3018: real time      5.3368

 eigenvalue-minimisations  :  3106
 total energy-change (2. order) :-0.1098940E-03  (-0.1508627E-03)
 number of electron    1199.9999933 magnetization      -0.0000000
 augmentation part      -31.8403384 magnetization      -0.0000008

  free energy =  -0.181181713810E+04  energy without entropy=  -0.181181713809E+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   1.378   0.370   2.752
    3        1.006   1.389   0.375   2.771
    4        1.007   1.402   0.382   2.792
    5        1.007   1.392   0.376   2.775
    6        1.006   1.393   0.377   2.777
    7        1.008   1.400   0.381   2.789
    8        1.007   1.395   0.378   2.780
    9        1.006   1.390   0.375   2.771
   10        1.008   1.401   0.381   2.790
   11        1.005   1.382   0.372   2.759
   12        1.005   1.387   0.374   2.766
   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   2.765
   16        1.012   1.407   0.389   2.807
   17        1.005   1.383   0.373   2.760
   18        1.007   1.398   0.379   2.785
   19        1.047   1.406   0.397   2.850
   20        1.001   1.374   0.376   2.750
   21        1.005   1.382   0.373   2.760
   22        1.018   1.359   0.369   2.746
   23        1.021   1.412   0.388   2.821
   24        1.002   1.368   0.367   2.736
   25        1.011   1.415   0.389   2.815
   26        1.002   1.323   0.353   2.678
   27        1.006   1.391   0.376   2.774
   28        1.009   1.405   0.383   2.797
   29        1.004   1.378   0.371   2.753
   30        1.006   1.390   0.376   2.771
   31        1.012   1.398   0.387   2.798
   32        1.006   1.393   0.377   2.777
   33        1.006   1.390   0.376   2.772
   34        1.038   1.426   0.426   2.890
   35        0.997   1.353   0.365   2.716
   36        1.009   1.405   0.381   2.795
   37        1.037   1.355   0.377   2.769
   38        1.025   1.416   0.390   2.831
   39        1.002   1.367   0.367   2.736
   40        1.012   1.415   0.387   2.814
   41        1.008   1.376   0.368   2.752
   42        1.007   1.397   0.378   2.782
   43        1.011   1.411   0.385   2.807
   44        1.006   1.391   0.376   2.774
   45        1.005   1.386   0.374   2.766
   46        1.005   1.384   0.373   2.762
   47        1.005   1.387   0.375   2.767
   48        1.005   1.384   0.373   2.761
   49        1.013   1.399   0.387   2.798
   50        1.006   1.394   0.378   2.778
   51        1.006   1.391   0.376   2.774
   52        1.009   1.394   0.385   2.788
   53        1.007   1.397   0.379   2.782
   54        1.007   1.396   0.378   2.781
   55        1.007   1.392   0.379   2.778
   56        1.001   1.323   0.353   2.677
   57        1.007   1.396   0.378   2.781
   58        1.006   1.393   0.377   2.777
   59        1.006   1.389   0.375   2.771
   60        1.006   1.388   0.375   2.769
   61        1.005   1.390   0.376   2.771
   62        1.006   1.389   0.375   2.770
   63        1.005   1.388   0.375   2.768
   64        1.010   1.406   0.382   2.798
   65        1.006   1.389   0.376   2.770
   66        1.005   1.389   0.375   2.769
   67        1.007   1.396   0.379   2.781
   68        1.007   1.396   0.379   2.781
   69        1.006   1.389   0.375   2.770
   70        1.009   1.404   0.381   2.794
   71        1.004   1.381   0.372   2.758
   72        1.005   1.387   0.374   2.766
   73        1.007   1.395   0.378   2.779
   74        1.004   1.378   0.370   2.752
   75        1.005   1.387   0.374   2.766
   76        1.004   1.379   0.371   2.754
   77        1.005   1.384   0.374   2.763
   78        1.006   1.392   0.377   2.775
   79        1.007   1.400   0.381   2.789
   80        1.006   1.403   0.384   2.794
   81        1.005   1.386   0.374   2.764
   82        1.005   1.385   0.375   2.765
   83        0.999   1.346   0.358   2.703
   84        1.009   1.403   0.381   2.792
   85        1.006   1.391   0.376   2.774
   86        1.007   1.399   0.380   2.786
   87        1.004   1.380   0.371   2.756
   88        1.005   1.385   0.373   2.763
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.375   2.767
   91        1.006   1.391   0.376   2.773
   92        1.008   1.400   0.380   2.789
   93        1.006   1.390   0.376   2.772
   94        1.013   1.411   0.392   2.816
   95        1.012   1.407   0.393   2.811
   96        1.004   1.380   0.371   2.755
   97        1.001   1.319   0.354   2.674
   98        1.007   1.267   0.384   2.658
   99        1.003   1.379   0.374   2.756
  100        1.006   1.387   0.376   2.769
  101        1.018   1.396   0.383   2.797
  102        1.008   1.402   0.382   2.792
  103        1.006   1.393   0.377   2.777
  104        1.009   1.404   0.383   2.796
  105        1.005   1.382   0.372   2.759
  106        1.004   1.379   0.371   2.754
  107        1.006   1.390   0.376   2.773
  108        1.006   1.388   0.374   2.768
  109        1.010   1.391   0.383   2.784
  110        1.005   1.384   0.382   2.770
  111        1.004   1.382   0.372   2.759
  112        1.006   1.383   0.381   2.770
  113        1.007   1.356   0.371   2.734
  114        1.008   1.396   0.378   2.782
  115        1.005   1.383   0.374   2.762
  116        1.017   1.390   0.384   2.791
  117        1.007   1.401   0.381   2.790
  118        1.007   1.395   0.378   2.779
  119        1.008   1.396   0.378   2.782
  120        1.006   1.387   0.374   2.767
  121        1.005   1.384   0.373   2.762
  122        1.006   1.390   0.376   2.773
  123        1.005   1.385   0.373   2.762
  124        1.004   1.379   0.371   2.753
  125        1.005   1.389   0.376   2.771
  126        1.006   1.388   0.375   2.768
  127        1.005   1.385   0.373   2.763
  128        1.004   1.379   0.372   2.755
  129        1.007   1.393   0.377   2.777
  130        1.005   1.385   0.374   2.763
  131        1.008   1.399   0.381   2.787
  132        1.005   1.383   0.372   2.760
  133        1.006   1.393   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   0.374   2.767
  137        1.008   1.401   0.380   2.789
  138        1.005   1.384   0.373   2.761
  139        1.005   1.388   0.375   2.768
  140        1.004   1.382   0.372   2.759
  141        1.006   1.388   0.375   2.768
  142        1.006   1.389   0.375   2.770
  143        1.004   1.379   0.371   2.754
  144        1.006   1.390   0.376   2.772
  145        1.006   1.389   0.375   2.770
  146        1.007   1.396   0.378   2.782
  147        1.005   1.386   0.374   2.765
  148        1.005   1.384   0.373   2.762
  149        1.007   1.398   0.379   2.784
  150        1.006   1.389   0.375   2.769
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.450   0.000   3.689
  154        1.239   2.455   0.000   3.694
  155        1.240   2.449   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   2.444   0.000   3.684
  159        1.239   2.452   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   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   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   3.689
  169        1.242   2.442   0.000   3.684
  170        1.247   2.456   0.000   3.703
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.682
  173        1.255   2.403   0.000   3.658
  174        1.241   2.465   0.000   3.706
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.443   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.456   0.000   3.695
  180        1.239   2.452   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.695
  185        1.246   2.436   0.000   3.682
  186        1.240   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.662
  189        1.241   2.466   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.441   0.000   3.686
  192        1.240   2.446   0.000   3.686
  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   3.689
  197        1.239   2.453   0.000   3.692
  198        1.239   2.450   0.000   3.689
  199        1.240   2.450   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.450   0.000   3.689
  202        1.240   2.452   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   2.451   0.000   3.691
  206        1.243   2.459   0.000   3.702
  207        1.240   2.443   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.453   0.000   3.692
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.452   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   2.447   0.000   3.687
  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   3.689
  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   3.690
  226        1.242   2.446   0.000   3.689
  227        1.240   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.693
  229        1.242   2.462   0.000   3.705
  230        1.239   2.447   0.000   3.687
  231        1.240   2.450   0.000   3.689
  232        1.241   2.452   0.000   3.693
  233        1.240   2.453   0.000   3.693
  234        1.239   2.455   0.000   3.695
  235        1.239   2.458   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   2.452   0.000   3.691
  239        1.239   2.450   0.000   3.689
  240        1.239   2.452   0.000   3.691
  241        1.239   2.458   0.000   3.697
  242        1.239   2.446   0.000   3.686
  243        1.239   2.455   0.000   3.694
  244        1.259   2.422   0.000   3.681
  245        1.243   2.444   0.000   3.688
  246        1.239   2.449   0.000   3.688
  247        1.251   2.410   0.000   3.661
  248        1.247   2.451   0.000   3.698
  249        1.240   2.454   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.252   2.401   0.000   3.653
  252        1.239   2.452   0.000   3.691
  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   2.452   0.000   3.695
  257        1.239   2.452   0.000   3.691
  258        1.239   2.451   0.000   3.690
  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        1.253   2.422   0.000   3.675
  263        1.245   2.450   0.000   3.695
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.452   0.000   3.692
  268        1.240   2.461   0.000   3.701
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.242   2.450   0.000   3.692
  275        1.239   2.454   0.000   3.693
  276        1.239   2.452   0.000   3.691
  277        1.239   2.452   0.000   3.691
  278        1.239   2.454   0.000   3.693
  279        1.239   2.453   0.000   3.693
  280        1.242   2.451   0.000   3.693
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.690
  283        1.239   2.457   0.000   3.696
  284        1.240   2.445   0.000   3.685
  285        1.239   2.449   0.000   3.689
  286        1.239   2.457   0.000   3.696
  287        1.239   2.449   0.000   3.689
  288        1.239   2.449   0.000   3.688
  289        1.239   2.455   0.000   3.694
  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   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.454   0.000   3.694
  299        1.239   2.453   0.000   3.692
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.189 575.592  56.508 969.290



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000   0.000
   71       -0.000  -0.000  -0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000   0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103        0.000  -0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000  -0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000   0.000   0.000   0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000  -0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141        0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000   0.000  -0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1342: real time      0.1349
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8164: real time      1.8271
    FORCOR:  cpu time      1.2432: real time      1.2470
    FORHAR:  cpu time      0.0716: real time      0.0718
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.81713810 eV

  energy  without entropy=    -1811.81713809  energy(sigma->0) =    -1811.81713809
 
 d Force = 0.1035757E-03[-0.139E-03, 0.346E-03]  d Energy = 0.1570878E-03-0.535E-04
 d Force = 0.3211428E-01[ 0.317E-01, 0.325E-01]  d Ewald  = 0.3211409E-01 0.199E-06


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


    POTLOK:  cpu time      1.1577: real time      1.1614


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.183448    0.047147
  FORCE total and by dimension    0.816615    0.165967
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6768: real time     10.9953
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135869.20 KBytes
  max/ min on nodes  :       6982.25       4311.84

    ORTHCH:  cpu time      0.7218: real time      0.7263
     LOOP+:  cpu time     29.6098: real time     30.0503


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1502
    SETDIJ:  cpu time      1.0039: real time      1.0067
     EDDAV:  cpu time      6.0016: real time      6.0614
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1407: real time      0.1414
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2991: real time      7.3635

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.4124633E-02  (-0.1171729E+01)
 number of electron    1199.9999937 magnetization      -0.0000000
 augmentation part      -31.8387212 magnetization       0.0000014

  free energy =  -0.181182115284E+04  energy without entropy=  -0.181182115283E+04


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1725: real time      0.1735
    SETDIJ:  cpu time      1.0071: real time      1.0100
    EDDIAG:  cpu time      0.7482: real time      0.7528
  RMM-DIIS:  cpu time      3.4528: real time      3.4775
    ORTHCH:  cpu time      0.1645: real time      0.1655
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1389: real time      0.1396
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6877: real time      5.7227

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1464077E-01  (-0.1811321E-01)
 number of electron    1199.9999937 magnetization      -0.0000000
 augmentation part      -31.8378383 magnetization       0.0000008

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

  free energy =  -0.181183579361E+04  energy without entropy=  -0.181183579359E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1499
    SETDIJ:  cpu time      1.0082: real time      1.0110
    EDDIAG:  cpu time      0.7394: real time      0.7444
  RMM-DIIS:  cpu time      3.6731: real time      3.6996
    ORTHCH:  cpu time      0.1572: real time      0.1582
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1388: real time      0.1396
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8698: real time      5.9069

 eigenvalue-minimisations  :  3547
 total energy-change (2. order) :-0.1456049E-02  (-0.2575616E-02)
 number of electron    1199.9999937 magnetization      -0.0000000
 augmentation part      -31.8381755 magnetization      -0.0000056

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2037
  1.2037  1.2037

  free energy =  -0.181183724965E+04  energy without entropy=  -0.181183724964E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1500
    SETDIJ:  cpu time      1.0073: real time      1.0102
    EDDIAG:  cpu time      0.7397: real time      0.7445
  RMM-DIIS:  cpu time      3.4504: real time      3.4743
    ORTHCH:  cpu time      0.1629: real time      0.1638
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1389: real time      0.1397
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6521: real time      5.6863

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.5620496E-03  (-0.3220657E-03)
 number of electron    1199.9999937 magnetization      -0.0000000
 augmentation part      -31.8393138 magnetization      -0.0000062

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4456
  2.1495  0.9283  1.2589

  free energy =  -0.181183668760E+04  energy without entropy=  -0.181183668760E+04


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1539: real time      0.1728
    SETDIJ:  cpu time      1.0061: real time      1.0090
    EDDIAG:  cpu time      0.7556: real time      0.7603
  RMM-DIIS:  cpu time      3.0675: real time      3.0886
    ORTHCH:  cpu time      0.1627: real time      0.1637
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.1469: real time      5.1956

 eigenvalue-minimisations  :  2954
 total energy-change (2. order) : 0.3173178E-04  (-0.1084884E-03)
 number of electron    1199.9999937 magnetization      -0.0000000
 augmentation part      -31.8393138 magnetization      -0.0000062

  free energy =  -0.181183665587E+04  energy without entropy=  -0.181183665586E+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   2.754
    3        1.006   1.391   0.376   2.773
    4        1.007   1.399   0.380   2.786
    5        1.006   1.390   0.376   2.772
    6        1.007   1.396   0.378   2.781
    7        1.007   1.396   0.379   2.782
    8        1.007   1.396   0.378   2.782
    9        1.006   1.393   0.377   2.776
   10        1.007   1.397   0.379   2.783
   11        1.005   1.383   0.372   2.760
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.790
   14        1.005   1.385   0.374   2.764
   15        1.005   1.386   0.373   2.764
   16        1.012   1.408   0.390   2.810
   17        1.005   1.384   0.373   2.761
   18        1.007   1.398   0.379   2.785
   19        1.045   1.406   0.397   2.848
   20        1.001   1.374   0.377   2.752
   21        1.005   1.382   0.373   2.760
   22        1.018   1.358   0.369   2.745
   23        1.021   1.411   0.388   2.819
   24        1.002   1.369   0.367   2.739
   25        1.011   1.413   0.388   2.811
   26        1.002   1.322   0.352   2.676
   27        1.007   1.393   0.377   2.777
   28        1.009   1.402   0.381   2.792
   29        1.004   1.378   0.371   2.753
   30        1.005   1.387   0.374   2.767
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.377   2.778
   33        1.006   1.388   0.375   2.769
   34        1.039   1.426   0.426   2.891
   35        0.997   1.351   0.364   2.712
   36        1.009   1.403   0.381   2.792
   37        1.037   1.351   0.375   2.763
   38        1.025   1.415   0.389   2.829
   39        1.002   1.371   0.368   2.741
   40        1.012   1.415   0.388   2.815
   41        1.008   1.378   0.369   2.756
   42        1.008   1.399   0.380   2.786
   43        1.011   1.408   0.384   2.803
   44        1.006   1.391   0.376   2.774
   45        1.005   1.386   0.374   2.766
   46        1.005   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.770
   48        1.005   1.388   0.375   2.767
   49        1.013   1.400   0.388   2.801
   50        1.006   1.391   0.376   2.773
   51        1.006   1.388   0.375   2.769
   52        1.009   1.397   0.386   2.792
   53        1.007   1.399   0.380   2.786
   54        1.006   1.392   0.377   2.775
   55        1.008   1.396   0.380   2.784
   56        1.001   1.322   0.353   2.676
   57        1.007   1.394   0.377   2.778
   58        1.006   1.392   0.377   2.775
   59        1.006   1.390   0.376   2.772
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.375   2.767
   62        1.006   1.389   0.375   2.770
   63        1.005   1.387   0.374   2.766
   64        1.010   1.407   0.382   2.800
   65        1.005   1.389   0.375   2.769
   66        1.005   1.386   0.374   2.765
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.777
   69        1.006   1.389   0.375   2.770
   70        1.009   1.404   0.381   2.794
   71        1.004   1.382   0.372   2.759
   72        1.005   1.384   0.373   2.762
   73        1.007   1.396   0.378   2.781
   74        1.004   1.379   0.371   2.754
   75        1.005   1.385   0.373   2.763
   76        1.003   1.378   0.370   2.752
   77        1.005   1.390   0.376   2.771
   78        1.006   1.392   0.376   2.774
   79        1.008   1.402   0.382   2.791
   80        1.006   1.402   0.383   2.791
   81        1.005   1.384   0.373   2.762
   82        1.005   1.384   0.374   2.764
   83        0.999   1.348   0.358   2.705
   84        1.009   1.403   0.381   2.793
   85        1.006   1.395   0.378   2.779
   86        1.008   1.399   0.380   2.787
   87        1.005   1.381   0.372   2.757
   88        1.005   1.388   0.375   2.768
   89        1.006   1.392   0.377   2.775
   90        1.005   1.387   0.374   2.766
   91        1.006   1.391   0.376   2.772
   92        1.009   1.402   0.381   2.792
   93        1.006   1.390   0.376   2.771
   94        1.013   1.410   0.392   2.815
   95        1.012   1.407   0.393   2.812
   96        1.004   1.379   0.371   2.754
   97        1.001   1.318   0.354   2.673
   98        1.005   1.267   0.385   2.658
   99        1.003   1.377   0.373   2.753
  100        1.007   1.390   0.377   2.774
  101        1.018   1.395   0.383   2.796
  102        1.008   1.402   0.382   2.792
  103        1.006   1.393   0.377   2.776
  104        1.009   1.403   0.382   2.795
  105        1.005   1.382   0.372   2.758
  106        1.004   1.379   0.371   2.754
  107        1.006   1.388   0.375   2.769
  108        1.006   1.390   0.376   2.772
  109        1.011   1.394   0.385   2.789
  110        1.005   1.382   0.381   2.768
  111        1.005   1.384   0.373   2.761
  112        1.006   1.382   0.381   2.768
  113        1.008   1.359   0.373   2.740
  114        1.008   1.396   0.378   2.782
  115        1.005   1.382   0.373   2.760
  116        1.017   1.394   0.386   2.798
  117        1.007   1.401   0.381   2.789
  118        1.006   1.394   0.378   2.778
  119        1.007   1.393   0.377   2.777
  120        1.006   1.389   0.375   2.771
  121        1.005   1.387   0.374   2.766
  122        1.005   1.388   0.375   2.768
  123        1.005   1.387   0.374   2.767
  124        1.004   1.379   0.371   2.755
  125        1.005   1.389   0.376   2.770
  126        1.006   1.390   0.375   2.771
  127        1.005   1.386   0.374   2.765
  128        1.004   1.379   0.372   2.754
  129        1.007   1.396   0.378   2.782
  130        1.005   1.386   0.374   2.764
  131        1.008   1.399   0.381   2.788
  132        1.005   1.382   0.372   2.759
  133        1.006   1.393   0.377   2.777
  134        1.009   1.404   0.382   2.795
  135        1.005   1.383   0.372   2.760
  136        1.005   1.388   0.375   2.769
  137        1.008   1.404   0.382   2.794
  138        1.005   1.384   0.373   2.761
  139        1.005   1.388   0.375   2.768
  140        1.005   1.383   0.373   2.760
  141        1.005   1.386   0.374   2.765
  142        1.006   1.388   0.375   2.768
  143        1.004   1.380   0.372   2.756
  144        1.006   1.389   0.375   2.770
  145        1.006   1.391   0.376   2.773
  146        1.007   1.398   0.379   2.785
  147        1.005   1.384   0.373   2.762
  148        1.005   1.385   0.373   2.763
  149        1.006   1.395   0.378   2.779
  150        1.005   1.387   0.374   2.766
  151        1.239   2.454   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        1.240   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.239   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   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   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   3.683
  170        1.247   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.402   0.000   3.657
  174        1.241   2.464   0.000   3.705
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.456   0.000   3.695
  180        1.239   2.451   0.000   3.691
  181        1.240   2.449   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.456   0.000   3.695
  185        1.245   2.438   0.000   3.684
  186        1.240   2.442   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.456   0.000   3.695
  191        1.245   2.441   0.000   3.686
  192        1.240   2.447   0.000   3.687
  193        1.240   2.451   0.000   3.691
  194        1.240   2.452   0.000   3.692
  195        1.239   2.452   0.000   3.691
  196        1.239   2.450   0.000   3.690
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.449   0.000   3.690
  200        1.239   2.453   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.447   0.000   3.687
  204        1.240   2.452   0.000   3.691
  205        1.239   2.451   0.000   3.691
  206        1.243   2.459   0.000   3.702
  207        1.240   2.442   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.450   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.690
  217        1.239   2.452   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   2.456   0.000   3.695
  222        1.239   2.451   0.000   3.690
  223        1.239   2.452   0.000   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.689
  226        1.242   2.446   0.000   3.688
  227        1.239   2.450   0.000   3.689
  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   2.449   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   2.458   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   2.452   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   2.454   0.000   3.693
  244        1.259   2.420   0.000   3.679
  245        1.243   2.446   0.000   3.689
  246        1.239   2.449   0.000   3.688
  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   2.458   0.000   3.699
  251        1.252   2.403   0.000   3.655
  252        1.239   2.452   0.000   3.692
  253        1.239   2.458   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.452   0.000   3.695
  257        1.239   2.452   0.000   3.692
  258        1.239   2.451   0.000   3.691
  259        1.246   2.434   0.000   3.680
  260        1.243   2.447   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.254   2.419   0.000   3.673
  263        1.245   2.451   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   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.692
  268        1.240   2.460   0.000   3.700
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.450   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   2.454   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   2.451   0.000   3.694
  281        1.240   2.447   0.000   3.687
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.689
  289        1.239   2.456   0.000   3.696
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.454   0.000   3.693
  294        1.239   2.452   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.450   0.000   3.689
  297        1.239   2.451   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   2.450   0.000   3.690
--------------------------------------------------
tot        337.188 575.589  56.508 969.285



 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      0.1385
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8127: real time      1.8237
    FORCOR:  cpu time      1.2074: real time      1.2112
    FORHAR:  cpu time      0.0702: real time      0.0704
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.83665587 eV

  energy  without entropy=    -1811.83665586  energy(sigma->0) =    -1811.83665587
 
 d Force = 0.2008293E-01[ 0.202E-02, 0.381E-01]  d Energy = 0.1951778E-01 0.565E-03
 d Force = 0.1809511E-01[-0.375E-01, 0.737E-01]  d Ewald  = 0.1809241E-01 0.269E-05


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


    POTLOK:  cpu time      1.1582: real time      1.1623


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.092832    0.033876
  FORCE total and by dimension    0.586753    0.078409
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.019518  1 .order   -0.020083   -0.038143   -0.002022
  (g-gl).g = 0.319E-01      g.g   = 0.322E-01  gl.gl    = 0.568E-01
 g(Force)  = 0.322E-01   g(Stress)= 0.000E+00 ortho     = 0.170E-02
 gamma     =   0.56277
 trial     =   1.15143
 opt step  =   1.21590  (harmonic =   1.21590) maximal distance =0.01134250
 next E    = -1811.837278   (d E  =  -0.02014)


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


    WAVPRE:  cpu time      0.0612: real time      0.0665
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135870.61 KBytes
  max/ min on nodes  :       6982.12       4311.55

    ORTHCH:  cpu time      0.7156: real time      0.7201
     LOOP+:  cpu time     34.9165: real time     35.1695


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1783: real time      0.1794
    SETDIJ:  cpu time      1.0059: real time      1.0094
     EDDAV:  cpu time      7.2875: real time      7.3357
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1376: real time      0.1384
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      8.6136: real time      8.6672

 eigenvalue-minimisations  :  4280
 total energy-change (2. order) : 0.1840234E-04  (-0.3761698E-02)
 number of electron    1199.9999937 magnetization      -0.0000000
 augmentation part      -31.8393369 magnetization      -0.0000028

  free energy =  -0.181183666920E+04  energy without entropy=  -0.181183666919E+04


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1530: real time      0.1678
    SETDIJ:  cpu time      1.0025: real time      1.0053
    EDDIAG:  cpu time      0.7588: real time      0.7636
  RMM-DIIS:  cpu time      2.7186: real time      2.7413
    ORTHCH:  cpu time      0.1622: real time      0.1631
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7960: real time      4.8419

 eigenvalue-minimisations  :  2551
 total energy-change (2. order) :-0.6780372E-04  (-0.7747622E-04)
 number of electron    1199.9999937 magnetization      -0.0000000
 augmentation part      -31.8393369 magnetization      -0.0000028

  free energy =  -0.181183673701E+04  energy without entropy=  -0.181183673699E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.771
    2        1.004   1.379   0.371   2.754
    3        1.006   1.391   0.376   2.773
    4        1.007   1.398   0.380   2.785
    5        1.006   1.390   0.376   2.772
    6        1.007   1.396   0.378   2.781
    7        1.007   1.396   0.379   2.782
    8        1.007   1.396   0.378   2.782
    9        1.006   1.393   0.377   2.776
   10        1.007   1.397   0.379   2.783
   11        1.005   1.383   0.372   2.760
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.790
   14        1.005   1.385   0.374   2.764
   15        1.005   1.386   0.373   2.764
   16        1.012   1.408   0.390   2.810
   17        1.005   1.384   0.373   2.761
   18        1.007   1.398   0.379   2.785
   19        1.045   1.406   0.397   2.848
   20        1.001   1.374   0.377   2.752
   21        1.005   1.382   0.373   2.760
   22        1.018   1.358   0.369   2.745
   23        1.021   1.411   0.387   2.819
   24        1.002   1.369   0.367   2.739
   25        1.011   1.412   0.387   2.811
   26        1.002   1.322   0.352   2.676
   27        1.007   1.394   0.377   2.778
   28        1.009   1.402   0.381   2.791
   29        1.004   1.378   0.371   2.753
   30        1.005   1.387   0.374   2.767
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.377   2.778
   33        1.006   1.388   0.375   2.769
   34        1.039   1.426   0.426   2.891
   35        0.997   1.351   0.364   2.712
   36        1.009   1.403   0.381   2.792
   37        1.037   1.351   0.374   2.762
   38        1.025   1.415   0.389   2.829
   39        1.002   1.371   0.368   2.742
   40        1.012   1.416   0.388   2.815
   41        1.008   1.378   0.369   2.756
   42        1.008   1.399   0.380   2.787
   43        1.011   1.408   0.384   2.803
   44        1.006   1.391   0.376   2.774
   45        1.005   1.386   0.374   2.765
   46        1.005   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.770
   48        1.005   1.388   0.375   2.768
   49        1.013   1.401   0.388   2.801
   50        1.006   1.390   0.376   2.773
   51        1.006   1.388   0.375   2.769
   52        1.009   1.397   0.386   2.792
   53        1.007   1.399   0.380   2.786
   54        1.006   1.392   0.377   2.775
   55        1.008   1.396   0.380   2.784
   56        1.001   1.322   0.353   2.676
   57        1.007   1.394   0.377   2.778
   58        1.006   1.392   0.377   2.775
   59        1.006   1.390   0.376   2.772
   60        1.005   1.386   0.374   2.765
   61        1.005   1.387   0.375   2.767
   62        1.006   1.389   0.375   2.770
   63        1.005   1.387   0.374   2.766
   64        1.010   1.407   0.382   2.800
   65        1.005   1.389   0.375   2.769
   66        1.005   1.386   0.374   2.764
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.777
   69        1.006   1.389   0.375   2.770
   70        1.009   1.404   0.381   2.794
   71        1.004   1.382   0.372   2.759
   72        1.005   1.384   0.373   2.762
   73        1.007   1.396   0.378   2.781
   74        1.004   1.379   0.371   2.754
   75        1.005   1.385   0.373   2.763
   76        1.003   1.378   0.370   2.751
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.774
   79        1.008   1.402   0.382   2.791
   80        1.006   1.402   0.383   2.791
   81        1.005   1.384   0.373   2.761
   82        1.005   1.384   0.374   2.764
   83        0.999   1.348   0.358   2.705
   84        1.009   1.403   0.381   2.793
   85        1.006   1.395   0.378   2.779
   86        1.008   1.399   0.380   2.787
   87        1.005   1.381   0.372   2.757
   88        1.005   1.388   0.375   2.768
   89        1.006   1.392   0.377   2.775
   90        1.005   1.387   0.374   2.766
   91        1.006   1.391   0.376   2.772
   92        1.009   1.402   0.381   2.792
   93        1.006   1.390   0.376   2.771
   94        1.013   1.410   0.392   2.814
   95        1.012   1.407   0.393   2.812
   96        1.004   1.379   0.371   2.754
   97        1.001   1.318   0.354   2.673
   98        1.005   1.267   0.385   2.658
   99        1.003   1.377   0.373   2.753
  100        1.007   1.390   0.377   2.774
  101        1.018   1.395   0.383   2.796
  102        1.008   1.402   0.382   2.792
  103        1.006   1.393   0.377   2.776
  104        1.009   1.403   0.382   2.795
  105        1.005   1.382   0.372   2.758
  106        1.004   1.379   0.371   2.754
  107        1.006   1.388   0.375   2.769
  108        1.006   1.391   0.376   2.772
  109        1.011   1.394   0.385   2.789
  110        1.004   1.382   0.381   2.768
  111        1.005   1.384   0.373   2.761
  112        1.006   1.382   0.381   2.768
  113        1.008   1.360   0.373   2.740
  114        1.008   1.396   0.378   2.782
  115        1.005   1.382   0.373   2.760
  116        1.017   1.394   0.386   2.798
  117        1.007   1.401   0.381   2.789
  118        1.006   1.394   0.378   2.778
  119        1.007   1.392   0.376   2.776
  120        1.006   1.390   0.375   2.771
  121        1.005   1.387   0.374   2.766
  122        1.005   1.388   0.375   2.768
  123        1.005   1.387   0.374   2.767
  124        1.004   1.380   0.371   2.755
  125        1.005   1.389   0.376   2.771
  126        1.006   1.390   0.376   2.771
  127        1.005   1.386   0.374   2.765
  128        1.004   1.379   0.372   2.754
  129        1.007   1.396   0.379   2.782
  130        1.005   1.386   0.374   2.764
  131        1.008   1.399   0.381   2.788
  132        1.005   1.382   0.372   2.759
  133        1.006   1.393   0.377   2.777
  134        1.009   1.404   0.383   2.796
  135        1.005   1.383   0.372   2.760
  136        1.005   1.389   0.375   2.769
  137        1.008   1.405   0.382   2.795
  138        1.005   1.383   0.373   2.761
  139        1.005   1.388   0.375   2.768
  140        1.005   1.383   0.373   2.760
  141        1.005   1.386   0.374   2.764
  142        1.006   1.388   0.375   2.768
  143        1.004   1.380   0.372   2.757
  144        1.006   1.389   0.375   2.770
  145        1.006   1.391   0.376   2.773
  146        1.007   1.398   0.379   2.785
  147        1.005   1.384   0.373   2.762
  148        1.005   1.385   0.374   2.763
  149        1.006   1.395   0.378   2.779
  150        1.005   1.387   0.374   2.766
  151        1.239   2.454   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        1.240   2.449   0.000   3.688
  156        1.240   2.448   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.239   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   2.451   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   3.683
  170        1.247   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.683
  173        1.255   2.401   0.000   3.656
  174        1.241   2.464   0.000   3.705
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.456   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   2.456   0.000   3.695
  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   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.456   0.000   3.695
  191        1.245   2.441   0.000   3.686
  192        1.240   2.447   0.000   3.687
  193        1.240   2.451   0.000   3.691
  194        1.240   2.452   0.000   3.692
  195        1.239   2.452   0.000   3.691
  196        1.239   2.450   0.000   3.690
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.449   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.447   0.000   3.687
  204        1.240   2.452   0.000   3.691
  205        1.239   2.451   0.000   3.691
  206        1.243   2.459   0.000   3.702
  207        1.240   2.442   0.000   3.683
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.450   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.450   0.000   3.690
  217        1.239   2.452   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   2.456   0.000   3.695
  222        1.239   2.451   0.000   3.690
  223        1.239   2.452   0.000   3.691
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.689
  226        1.242   2.446   0.000   3.688
  227        1.239   2.450   0.000   3.689
  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   2.449   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   2.458   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   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.691
  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   2.454   0.000   3.693
  244        1.259   2.420   0.000   3.679
  245        1.243   2.446   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.453   0.000   3.693
  250        1.241   2.458   0.000   3.699
  251        1.252   2.403   0.000   3.655
  252        1.239   2.452   0.000   3.692
  253        1.239   2.458   0.000   3.698
  254        1.240   2.444   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.242   2.452   0.000   3.695
  257        1.239   2.452   0.000   3.692
  258        1.239   2.451   0.000   3.691
  259        1.246   2.434   0.000   3.680
  260        1.243   2.447   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.254   2.419   0.000   3.673
  263        1.245   2.451   0.000   3.696
  264        1.239   2.456   0.000   3.695
  265        1.243   2.454   0.000   3.697
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.692
  268        1.240   2.460   0.000   3.700
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.450   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   2.454   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   2.451   0.000   3.694
  281        1.240   2.447   0.000   3.687
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.689
  289        1.239   2.456   0.000   3.696
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.454   0.000   3.693
  294        1.239   2.452   0.000   3.691
  295        1.239   2.454   0.000   3.693
  296        1.239   2.450   0.000   3.689
  297        1.239   2.451   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   2.450   0.000   3.690
--------------------------------------------------
tot        337.187 575.590  56.508 969.286



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000  -0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000  -0.000  -0.000   0.000
   68        0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000   0.000  -0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99       -0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108       -0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120        0.000  -0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000   0.000   0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000  -0.000  -0.000
  134       -0.000   0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000  -0.000  -0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000   0.000
  248       -0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1377: real time      0.1385
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8123: real time      1.8231
    FORCOR:  cpu time      1.2035: real time      1.2073
    FORHAR:  cpu time      0.0725: real time      0.0727
    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  =     -1811.83673701 eV

  energy  without entropy=    -1811.83673699  energy(sigma->0) =    -1811.83673700
 
 d Force = 0.3502228E-04[-0.432E-04, 0.113E-03]  d Energy = 0.8113316E-04-0.461E-04
 d Force =-0.2273427E-02[-0.245E-02,-0.210E-02]  d Ewald  =-0.2274157E-02 0.730E-06


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


    POTLOK:  cpu time      1.1577: real time      1.1617


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.108623    0.035864
  FORCE total and by dimension    0.621187    0.090285
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.0660
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135886.10 KBytes
  max/ min on nodes  :       6984.34       4311.60

    ORTHCH:  cpu time      0.7171: real time      0.7219
     LOOP+:  cpu time     18.6725: real time     18.8059


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1497
    SETDIJ:  cpu time      1.0042: real time      1.0073
     EDDAV:  cpu time      6.0574: real time      6.1075
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1356: real time      0.1364
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.3494: real time      7.4043

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.5370342E-02  (-0.5355258E+00)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8380292 magnetization       0.0000056

  free energy =  -0.181184203954E+04  energy without entropy=  -0.181184203954E+04


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1560
    SETDIJ:  cpu time      1.0044: real time      1.0072
    EDDIAG:  cpu time      0.7536: real time      0.7585
  RMM-DIIS:  cpu time      3.4699: real time      3.4945
    ORTHCH:  cpu time      0.1575: real time      0.1584
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1367: real time      0.1374
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6747: real time      5.7162

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6478518E-02  (-0.8407780E-02)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8379424 magnetization       0.0000037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0062
  1.0062

  free energy =  -0.181184851806E+04  energy without entropy=  -0.181184851806E+04


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1507
    SETDIJ:  cpu time      1.0082: real time      1.0112
    EDDIAG:  cpu time      0.7411: real time      0.7461
  RMM-DIIS:  cpu time      3.6487: real time      3.6754
    ORTHCH:  cpu time      0.1572: real time      0.1582
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1360: real time      0.1367
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8447: real time      5.8821

 eigenvalue-minimisations  :  3574
 total energy-change (2. order) :-0.6497317E-03  (-0.1231728E-02)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8381660 magnetization       0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2509
  1.2509  1.2509

  free energy =  -0.181184916780E+04  energy without entropy=  -0.181184916779E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1685: real time      0.1695
    SETDIJ:  cpu time      1.0100: real time      1.0135
    EDDIAG:  cpu time      0.7472: real time      0.7520
  RMM-DIIS:  cpu time      3.4984: real time      3.5236
    ORTHCH:  cpu time      0.1690: real time      0.1698
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1374: real time      0.1384
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7345: real time      5.7709

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3037243E-03  (-0.1645040E-03)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8384252 magnetization       0.0000002

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4446
  2.1754  0.9309  1.2274

  free energy =  -0.181184886407E+04  energy without entropy=  -0.181184886407E+04


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1489
    SETDIJ:  cpu time      1.0026: real time      1.0055
    EDDIAG:  cpu time      0.7412: real time      0.7460
  RMM-DIIS:  cpu time      2.5420: real time      2.5605
    ORTHCH:  cpu time      0.1590: real time      0.1600
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5935: real time      4.6218

 eigenvalue-minimisations  :  2374
 total energy-change (2. order) : 0.3866859E-05  (-0.5079091E-04)
 number of electron    1199.9999940 magnetization      -0.0000000
 augmentation part      -31.8384252 magnetization       0.0000002

  free energy =  -0.181184886020E+04  energy without entropy=  -0.181184886020E+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   1.392   0.376   2.774
    4        1.007   1.399   0.380   2.786
    5        1.006   1.390   0.376   2.772
    6        1.007   1.396   0.379   2.781
    7        1.007   1.396   0.378   2.781
    8        1.007   1.395   0.378   2.780
    9        1.006   1.394   0.378   2.778
   10        1.007   1.398   0.379   2.784
   11        1.005   1.383   0.373   2.760
   12        1.005   1.386   0.374   2.765
   13        1.009   1.399   0.379   2.788
   14        1.005   1.385   0.373   2.763
   15        1.005   1.386   0.374   2.765
   16        1.012   1.405   0.389   2.805
   17        1.005   1.386   0.374   2.765
   18        1.007   1.397   0.379   2.783
   19        1.045   1.406   0.397   2.848
   20        1.001   1.376   0.378   2.755
   21        1.005   1.381   0.372   2.758
   22        1.017   1.359   0.369   2.746
   23        1.021   1.412   0.388   2.822
   24        1.002   1.369   0.367   2.739
   25        1.011   1.412   0.387   2.810
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.377   2.778
   28        1.008   1.401   0.381   2.790
   29        1.004   1.380   0.371   2.755
   30        1.005   1.386   0.374   2.764
   31        1.012   1.400   0.388   2.800
   32        1.007   1.395   0.378   2.780
   33        1.006   1.390   0.375   2.771
   34        1.038   1.423   0.425   2.887
   35        0.997   1.351   0.364   2.712
   36        1.009   1.402   0.380   2.791
   37        1.036   1.350   0.374   2.761
   38        1.025   1.415   0.389   2.829
   39        1.003   1.373   0.369   2.745
   40        1.012   1.414   0.387   2.813
   41        1.009   1.380   0.371   2.760
   42        1.008   1.401   0.380   2.789
   43        1.010   1.407   0.383   2.800
   44        1.007   1.392   0.377   2.775
   45        1.005   1.386   0.374   2.766
   46        1.005   1.382   0.373   2.760
   47        1.005   1.388   0.375   2.769
   48        1.005   1.387   0.374   2.767
   49        1.013   1.402   0.389   2.804
   50        1.006   1.389   0.376   2.770
   51        1.006   1.388   0.375   2.768
   52        1.009   1.398   0.387   2.794
   53        1.007   1.400   0.380   2.787
   54        1.006   1.392   0.376   2.775
   55        1.008   1.396   0.381   2.785
   56        1.001   1.321   0.352   2.674
   57        1.007   1.393   0.377   2.776
   58        1.006   1.390   0.376   2.772
   59        1.006   1.389   0.375   2.771
   60        1.005   1.386   0.374   2.766
   61        1.005   1.386   0.374   2.765
   62        1.006   1.389   0.375   2.770
   63        1.005   1.385   0.373   2.764
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.375   2.771
   66        1.005   1.385   0.373   2.763
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.377   2.774
   69        1.005   1.388   0.375   2.768
   70        1.009   1.405   0.382   2.796
   71        1.005   1.384   0.373   2.762
   72        1.005   1.385   0.373   2.763
   73        1.007   1.397   0.379   2.782
   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        1.006   1.391   0.377   2.773
   78        1.006   1.389   0.375   2.770
   79        1.008   1.401   0.382   2.791
   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   2.764
   83        0.999   1.350   0.359   2.708
   84        1.009   1.402   0.381   2.791
   85        1.007   1.396   0.379   2.782
   86        1.007   1.398   0.380   2.785
   87        1.004   1.380   0.371   2.755
   88        1.005   1.389   0.375   2.770
   89        1.006   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.767
   91        1.006   1.390   0.376   2.771
   92        1.009   1.402   0.381   2.792
   93        1.006   1.391   0.376   2.773
   94        1.013   1.409   0.392   2.814
   95        1.012   1.407   0.393   2.812
   96        1.004   1.379   0.371   2.754
   97        1.001   1.316   0.353   2.670
   98        1.005   1.266   0.385   2.655
   99        1.003   1.378   0.373   2.753
  100        1.007   1.391   0.378   2.775
  101        1.018   1.394   0.383   2.796
  102        1.007   1.400   0.380   2.788
  103        1.006   1.392   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   2.770
  108        1.006   1.391   0.376   2.774
  109        1.010   1.394   0.384   2.788
  110        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.374   2.764
  112        1.006   1.380   0.380   2.766
  113        1.007   1.360   0.373   2.740
  114        1.008   1.397   0.379   2.783
  115        1.005   1.382   0.373   2.760
  116        1.018   1.396   0.387   2.800
  117        1.008   1.403   0.382   2.792
  118        1.006   1.393   0.377   2.776
  119        1.007   1.392   0.376   2.776
  120        1.006   1.389   0.375   2.771
  121        1.005   1.387   0.374   2.766
  122        1.005   1.385   0.374   2.764
  123        1.006   1.389   0.375   2.769
  124        1.004   1.380   0.372   2.756
  125        1.005   1.388   0.375   2.768
  126        1.006   1.389   0.375   2.770
  127        1.005   1.387   0.374   2.767
  128        1.004   1.378   0.371   2.753
  129        1.007   1.396   0.378   2.781
  130        1.005   1.386   0.374   2.766
  131        1.008   1.399   0.381   2.787
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.777
  134        1.009   1.403   0.382   2.794
  135        1.005   1.381   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.373   2.763
  139        1.006   1.390   0.376   2.771
  140        1.005   1.383   0.373   2.761
  141        1.005   1.387   0.374   2.766
  142        1.005   1.387   0.374   2.767
  143        1.004   1.380   0.372   2.756
  144        1.006   1.390   0.376   2.772
  145        1.006   1.390   0.375   2.771
  146        1.008   1.400   0.380   2.788
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   0.374   2.764
  149        1.006   1.394   0.378   2.777
  150        1.005   1.387   0.374   2.766
  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   2.448   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   3.692
  161        1.239   2.454   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   2.454   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   2.458   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   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.684
  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   2.459   0.000   3.702
  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   2.451   0.000   3.690
  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   2.439   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   2.465   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.440   0.000   3.685
  192        1.240   2.448   0.000   3.687
  193        1.240   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.452   0.000   3.691
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.452   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   3.690
  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   3.690
  209        1.240   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.691
  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   3.690
  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   2.451   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   3.689
  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   2.463   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   3.693
  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   3.691
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.259   2.421   0.000   3.680
  245        1.243   2.446   0.000   3.689
  246        1.239   2.448   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.248   2.451   0.000   3.698
  249        1.240   2.454   0.000   3.693
  250        1.241   2.457   0.000   3.698
  251        1.252   2.402   0.000   3.655
  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        1.242   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        1.246   2.435   0.000   3.681
  260        1.243   2.447   0.000   3.690
  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   3.696
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.692
  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   2.451   0.000   3.691
  277        1.239   2.454   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   2.447   0.000   3.688
  282        1.239   2.449   0.000   3.688
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.448   0.000   3.688
  286        1.239   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.691
  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   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.451   0.000   3.691
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.187 575.597  56.511 969.294



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000   0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1351: real time      0.1358
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      2.3509: real time      2.3639
    FORCOR:  cpu time      1.2006: real time      1.2067
    FORHAR:  cpu time      0.0702: real time      0.0704
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.84886020 eV

  energy  without entropy=    -1811.84886020  energy(sigma->0) =    -1811.84886020
 
 d Force = 0.1180986E-01[ 0.240E-02, 0.212E-01]  d Energy = 0.1212320E-01-0.313E-03
 d Force =-0.2994449E+00[-0.320E+00,-0.279E+00]  d Ewald  =-0.2994425E+00-0.236E-05


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


    POTLOK:  cpu time      1.1524: real time      1.1567


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.063769    0.025471
  FORCE total and by dimension    0.441176    0.063668
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.012123  1 .order   -0.011810   -0.021222   -0.002398
  (g-gl).g = 0.187E-01      g.g   = 0.186E-01  gl.gl    = 0.322E-01
 g(Force)  = 0.186E-01   g(Stress)= 0.000E+00 ortho     =-0.670E-03
 gamma     =   0.58018
 trial     =   1.16432
 opt step  =   1.31264  (harmonic =   1.31264) maximal distance =0.00665603
 next E    = -1811.848700   (d E  =  -0.01196)


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


    WAVPRE:  cpu time      0.0608: real time      0.0664
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135883.94 KBytes
  max/ min on nodes  :       6984.41       4311.24

    ORTHCH:  cpu time      0.7164: real time      0.7207
     LOOP+:  cpu time     34.9816: real time     35.2190


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1491
    SETDIJ:  cpu time      1.0063: real time      1.0091
     EDDAV:  cpu time      7.1776: real time      7.2345
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1384: real time      0.1393
    MIXING:  cpu time      0.0026: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.4739: real time      8.5358

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.3046996E-04  (-0.8772774E-02)
 number of electron    1199.9999941 magnetization      -0.0000000
 augmentation part      -31.8382885 magnetization       0.0000010

  free energy =  -0.181184889454E+04  energy without entropy=  -0.181184889454E+04


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1502
    SETDIJ:  cpu time      1.0051: real time      1.0080
    EDDIAG:  cpu time      0.7521: real time      0.7569
  RMM-DIIS:  cpu time      3.3450: real time      3.3699
    ORTHCH:  cpu time      0.1940: real time      0.1949
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.4465: real time      5.4811

 eigenvalue-minimisations  :  3251
 total energy-change (2. order) :-0.1264150E-03  (-0.1536047E-03)
 number of electron    1199.9999941 magnetization      -0.0000000
 augmentation part      -31.8382885 magnetization       0.0000010

  free energy =  -0.181184902096E+04  energy without entropy=  -0.181184902095E+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   1.392   0.377   2.774
    4        1.007   1.399   0.380   2.786
    5        1.006   1.390   0.376   2.772
    6        1.007   1.396   0.379   2.781
    7        1.007   1.395   0.378   2.781
    8        1.007   1.395   0.378   2.780
    9        1.006   1.394   0.378   2.779
   10        1.007   1.398   0.379   2.784
   11        1.005   1.383   0.373   2.760
   12        1.005   1.386   0.374   2.765
   13        1.009   1.399   0.379   2.787
   14        1.005   1.385   0.373   2.763
   15        1.005   1.386   0.374   2.765
   16        1.012   1.405   0.388   2.805
   17        1.005   1.386   0.374   2.766
   18        1.007   1.397   0.379   2.783
   19        1.045   1.406   0.397   2.849
   20        1.001   1.376   0.378   2.755
   21        1.005   1.381   0.372   2.758
   22        1.017   1.359   0.369   2.746
   23        1.021   1.413   0.388   2.822
   24        1.002   1.369   0.367   2.739
   25        1.011   1.412   0.387   2.810
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.377   2.778
   28        1.008   1.401   0.381   2.790
   29        1.004   1.380   0.371   2.756
   30        1.005   1.385   0.373   2.764
   31        1.013   1.400   0.388   2.800
   32        1.007   1.395   0.378   2.781
   33        1.006   1.390   0.375   2.771
   34        1.038   1.423   0.425   2.886
   35        0.997   1.351   0.364   2.712
   36        1.009   1.402   0.380   2.791
   37        1.036   1.350   0.374   2.760
   38        1.025   1.415   0.389   2.829
   39        1.003   1.373   0.369   2.745
   40        1.012   1.414   0.387   2.812
   41        1.009   1.381   0.371   2.760
   42        1.008   1.401   0.381   2.789
   43        1.010   1.407   0.383   2.800
   44        1.007   1.392   0.377   2.775
   45        1.005   1.386   0.374   2.766
   46        1.005   1.382   0.373   2.760
   47        1.005   1.388   0.375   2.769
   48        1.005   1.387   0.374   2.767
   49        1.013   1.402   0.389   2.804
   50        1.006   1.389   0.376   2.770
   51        1.006   1.388   0.375   2.768
   52        1.009   1.398   0.387   2.795
   53        1.008   1.400   0.380   2.787
   54        1.006   1.392   0.376   2.775
   55        1.008   1.396   0.381   2.785
   56        1.001   1.320   0.352   2.674
   57        1.007   1.393   0.377   2.776
   58        1.005   1.390   0.376   2.772
   59        1.006   1.389   0.375   2.770
   60        1.005   1.386   0.374   2.766
   61        1.005   1.386   0.374   2.765
   62        1.006   1.389   0.375   2.770
   63        1.005   1.385   0.373   2.763
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.771
   66        1.005   1.385   0.373   2.762
   67        1.007   1.395   0.378   2.781
   68        1.006   1.391   0.376   2.774
   69        1.005   1.388   0.375   2.768
   70        1.010   1.405   0.382   2.796
   71        1.005   1.384   0.373   2.762
   72        1.005   1.385   0.373   2.763
   73        1.007   1.397   0.379   2.782
   74        1.004   1.377   0.370   2.751
   75        1.005   1.386   0.374   2.766
   76        1.003   1.379   0.371   2.753
   77        1.006   1.391   0.377   2.773
   78        1.006   1.389   0.375   2.770
   79        1.008   1.401   0.382   2.791
   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   2.764
   83        0.999   1.350   0.359   2.709
   84        1.009   1.402   0.381   2.791
   85        1.007   1.397   0.379   2.782
   86        1.007   1.398   0.380   2.785
   87        1.004   1.380   0.371   2.755
   88        1.005   1.389   0.375   2.770
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.375   2.771
   92        1.009   1.402   0.381   2.792
   93        1.006   1.391   0.376   2.773
   94        1.013   1.409   0.391   2.814
   95        1.012   1.407   0.393   2.812
   96        1.004   1.379   0.371   2.754
   97        1.001   1.316   0.353   2.670
   98        1.005   1.265   0.385   2.655
   99        1.003   1.378   0.373   2.753
  100        1.007   1.391   0.378   2.775
  101        1.018   1.394   0.383   2.796
  102        1.007   1.400   0.380   2.787
  103        1.006   1.392   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   2.770
  108        1.006   1.392   0.376   2.774
  109        1.010   1.393   0.384   2.788
  110        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.374   2.764
  112        1.006   1.380   0.380   2.765
  113        1.007   1.360   0.373   2.740
  114        1.008   1.397   0.379   2.783
  115        1.005   1.382   0.373   2.760
  116        1.018   1.396   0.387   2.800
  117        1.008   1.403   0.382   2.793
  118        1.006   1.393   0.377   2.776
  119        1.007   1.392   0.376   2.776
  120        1.006   1.389   0.375   2.771
  121        1.005   1.387   0.374   2.766
  122        1.005   1.385   0.374   2.764
  123        1.006   1.389   0.375   2.770
  124        1.004   1.380   0.372   2.756
  125        1.005   1.387   0.375   2.768
  126        1.006   1.389   0.375   2.770
  127        1.005   1.388   0.374   2.767
  128        1.004   1.378   0.371   2.753
  129        1.007   1.395   0.378   2.781
  130        1.005   1.387   0.374   2.766
  131        1.008   1.399   0.381   2.787
  132        1.005   1.381   0.371   2.757
  133        1.006   1.393   0.377   2.777
  134        1.008   1.403   0.382   2.794
  135        1.005   1.381   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.373   2.763
  139        1.006   1.390   0.376   2.771
  140        1.005   1.383   0.373   2.761
  141        1.005   1.387   0.374   2.766
  142        1.005   1.387   0.374   2.767
  143        1.004   1.380   0.372   2.756
  144        1.006   1.391   0.376   2.773
  145        1.006   1.390   0.375   2.771
  146        1.008   1.401   0.380   2.789
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   0.374   2.764
  149        1.006   1.393   0.377   2.777
  150        1.005   1.387   0.374   2.766
  151        1.239   2.454   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.449   0.000   3.688
  154        1.239   2.456   0.000   3.695
  155        1.239   2.448   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        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.454   0.000   3.693
  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   2.458   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   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.684
  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   2.459   0.000   3.702
  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   2.451   0.000   3.690
  181        1.240   2.449   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.439   0.000   3.683
  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   2.465   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.440   0.000   3.685
  192        1.240   2.448   0.000   3.687
  193        1.240   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.452   0.000   3.691
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.452   0.000   3.692
  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   3.690
  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   3.690
  209        1.240   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.691
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   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   3.692
  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   2.456   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   3.689
  226        1.242   2.446   0.000   3.689
  227        1.240   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   2.450   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   2.454   0.000   3.694
  234        1.239   2.456   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   2.450   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.691
  240        1.239   2.451   0.000   3.690
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.259   2.421   0.000   3.680
  245        1.243   2.446   0.000   3.689
  246        1.239   2.448   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.248   2.451   0.000   3.698
  249        1.240   2.454   0.000   3.693
  250        1.241   2.457   0.000   3.698
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.692
  253        1.239   2.459   0.000   3.698
  254        1.240   2.444   0.000   3.684
  255        1.239   2.449   0.000   3.688
  256        1.242   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.692
  258        1.239   2.453   0.000   3.692
  259        1.246   2.435   0.000   3.681
  260        1.243   2.447   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.255   2.420   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   3.699
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   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   3.695
  281        1.240   2.447   0.000   3.688
  282        1.239   2.449   0.000   3.688
  283        1.239   2.457   0.000   3.697
  284        1.240   2.444   0.000   3.684
  285        1.239   2.448   0.000   3.687
  286        1.239   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.452   0.000   3.691
  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   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.454   0.000   3.693
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.451   0.000   3.691
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.186 575.598  56.511 969.295



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000  -0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39        0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000  -0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000  -0.000   0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000  -0.000
  115       -0.000   0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1353: real time      0.1360
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8104: real time      1.8216
    FORCOR:  cpu time      1.2118: real time      1.2155
    FORHAR:  cpu time      0.0755: real time      0.0757
    MIXING:  cpu time      0.0302: real time      0.0303
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.84902096 eV

  energy  without entropy=    -1811.84902095  energy(sigma->0) =    -1811.84902095
 
 d Force = 0.1021453E-03[-0.101E-03, 0.305E-03]  d Energy = 0.1607518E-03-0.586E-04
 d Force =-0.4105193E-01[-0.414E-01,-0.407E-01]  d Ewald  =-0.4105242E-01 0.497E-06


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


    POTLOK:  cpu time      1.1775: real time      1.1814


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.065102    0.028132
  FORCE total and by dimension    0.487264    0.065081
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0612: real time      0.0909
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135879.15 KBytes
  max/ min on nodes  :       6983.43       4310.01

    ORTHCH:  cpu time      0.7889: real time      0.7951
     LOOP+:  cpu time     19.3093: real time     19.4778


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1499: real time      0.1512
    SETDIJ:  cpu time      1.0019: real time      1.0045
     EDDAV:  cpu time      6.1181: real time      6.1582
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.1410: real time      0.1418
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.4157: real time      7.4604

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.3649117E-02  (-0.3721092E+00)
 number of electron    1199.9999943 magnetization      -0.0000000
 augmentation part      -31.8374888 magnetization       0.0000111

  free energy =  -0.181185254366E+04  energy without entropy=  -0.181185254365E+04


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1507: real time      0.1517
    SETDIJ:  cpu time      1.0041: real time      1.0071
    EDDIAG:  cpu time      0.7494: real time      0.7542
  RMM-DIIS:  cpu time      3.4422: real time      3.4720
    ORTHCH:  cpu time      0.1610: real time      0.1619
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1388: real time      0.1396
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6504: real time      5.6904

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4566709E-02  (-0.5836743E-02)
 number of electron    1199.9999943 magnetization      -0.0000000
 augmentation part      -31.8373862 magnetization       0.0000072

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9960
  0.9960

  free energy =  -0.181185711037E+04  energy without entropy=  -0.181185711036E+04


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1633
    SETDIJ:  cpu time      1.0067: real time      1.0092
    EDDIAG:  cpu time      0.7445: real time      0.7493
  RMM-DIIS:  cpu time      3.6757: real time      3.7024
    ORTHCH:  cpu time      0.1579: real time      0.1588
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1398: real time      0.1405
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8867: real time      5.9273

 eigenvalue-minimisations  :  3555
 total energy-change (2. order) :-0.4608240E-03  (-0.8432939E-03)
 number of electron    1199.9999943 magnetization      -0.0000000
 augmentation part      -31.8375272 magnetization       0.0000042

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2313
  1.2313  1.2313

  free energy =  -0.181185757119E+04  energy without entropy=  -0.181185757118E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1513: real time      0.1522
    SETDIJ:  cpu time      1.0041: real time      1.0067
    EDDIAG:  cpu time      0.7399: real time      0.7445
  RMM-DIIS:  cpu time      3.2311: real time      3.2591
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      5.2847: real time      5.3216

 eigenvalue-minimisations  :  3149
 total energy-change (2. order) : 0.1950317E-03  (-0.1136252E-03)
 number of electron    1199.9999943 magnetization      -0.0000000
 augmentation part      -31.8375272 magnetization       0.0000042

  free energy =  -0.181185737616E+04  energy without entropy=  -0.181185737615E+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   2.756
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.773
    6        1.007   1.395   0.378   2.780
    7        1.007   1.396   0.379   2.782
    8        1.007   1.393   0.377   2.776
    9        1.006   1.394   0.377   2.777
   10        1.007   1.398   0.379   2.785
   11        1.004   1.381   0.372   2.758
   12        1.005   1.387   0.374   2.766
   13        1.009   1.400   0.380   2.789
   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   1.388   0.375   2.768
   18        1.007   1.394   0.377   2.778
   19        1.044   1.404   0.397   2.845
   20        1.001   1.375   0.377   2.753
   21        1.005   1.380   0.372   2.757
   22        1.017   1.361   0.370   2.748
   23        1.021   1.413   0.389   2.823
   24        1.002   1.371   0.368   2.741
   25        1.011   1.412   0.387   2.810
   26        1.002   1.323   0.353   2.678
   27        1.007   1.395   0.378   2.779
   28        1.009   1.403   0.382   2.793
   29        1.005   1.381   0.372   2.757
   30        1.005   1.386   0.374   2.766
   31        1.012   1.399   0.387   2.798
   32        1.007   1.396   0.379   2.781
   33        1.006   1.391   0.376   2.773
   34        1.039   1.424   0.425   2.887
   35        0.996   1.350   0.364   2.711
   36        1.008   1.401   0.380   2.789
   37        1.037   1.353   0.376   2.766
   38        1.026   1.415   0.389   2.830
   39        1.002   1.371   0.368   2.742
   40        1.012   1.412   0.386   2.810
   41        1.009   1.380   0.370   2.759
   42        1.007   1.399   0.380   2.786
   43        1.010   1.407   0.383   2.800
   44        1.006   1.392   0.376   2.775
   45        1.006   1.388   0.375   2.768
   46        1.004   1.383   0.373   2.760
   47        1.005   1.388   0.375   2.768
   48        1.005   1.387   0.374   2.766
   49        1.013   1.403   0.389   2.805
   50        1.006   1.391   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   2.787
   54        1.006   1.393   0.377   2.777
   55        1.008   1.397   0.381   2.787
   56        1.001   1.320   0.352   2.673
   57        1.006   1.391   0.376   2.774
   58        1.005   1.389   0.376   2.771
   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   2.772
   63        1.005   1.387   0.374   2.766
   64        1.011   1.409   0.383   2.803
   65        1.006   1.390   0.376   2.772
   66        1.005   1.385   0.373   2.762
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.377   2.775
   69        1.005   1.387   0.374   2.767
   70        1.010   1.405   0.382   2.797
   71        1.005   1.383   0.373   2.761
   72        1.005   1.386   0.374   2.764
   73        1.007   1.397   0.379   2.783
   74        1.004   1.377   0.370   2.750
   75        1.006   1.388   0.375   2.769
   76        1.004   1.380   0.371   2.754
   77        1.005   1.390   0.376   2.772
   78        1.006   1.388   0.375   2.769
   79        1.007   1.400   0.381   2.789
   80        1.006   1.404   0.384   2.795
   81        1.005   1.383   0.373   2.761
   82        1.005   1.385   0.375   2.765
   83        0.999   1.350   0.359   2.708
   84        1.008   1.401   0.380   2.790
   85        1.007   1.395   0.378   2.780
   86        1.007   1.397   0.379   2.784
   87        1.004   1.379   0.371   2.754
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.374   2.767
   91        1.005   1.389   0.375   2.770
   92        1.008   1.402   0.381   2.791
   93        1.006   1.391   0.376   2.774
   94        1.013   1.408   0.391   2.812
   95        1.012   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.317   0.353   2.671
   98        1.005   1.266   0.385   2.657
   99        1.003   1.380   0.374   2.757
  100        1.006   1.389   0.377   2.773
  101        1.018   1.394   0.383   2.795
  102        1.007   1.401   0.381   2.789
  103        1.007   1.394   0.377   2.778
  104        1.009   1.402   0.382   2.793
  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        1.010   1.393   0.384   2.788
  110        1.004   1.381   0.381   2.767
  111        1.005   1.385   0.374   2.763
  112        1.006   1.379   0.379   2.765
  113        1.008   1.361   0.373   2.742
  114        1.008   1.397   0.379   2.783
  115        1.005   1.383   0.374   2.761
  116        1.017   1.395   0.386   2.799
  117        1.008   1.404   0.382   2.794
  118        1.006   1.391   0.376   2.774
  119        1.007   1.392   0.376   2.776
  120        1.006   1.389   0.375   2.770
  121        1.005   1.386   0.374   2.765
  122        1.005   1.386   0.374   2.765
  123        1.006   1.389   0.375   2.769
  124        1.004   1.382   0.372   2.758
  125        1.005   1.387   0.375   2.766
  126        1.005   1.388   0.375   2.769
  127        1.006   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   1.386   0.374   2.765
  131        1.008   1.401   0.382   2.791
  132        1.004   1.380   0.371   2.756
  133        1.006   1.392   0.377   2.775
  134        1.008   1.403   0.382   2.793
  135        1.004   1.380   0.371   2.755
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.374   2.764
  139        1.006   1.390   0.375   2.771
  140        1.005   1.383   0.373   2.760
  141        1.006   1.389   0.375   2.769
  142        1.005   1.387   0.374   2.766
  143        1.004   1.380   0.371   2.755
  144        1.006   1.391   0.376   2.773
  145        1.006   1.389   0.375   2.769
  146        1.008   1.400   0.380   2.787
  147        1.005   1.385   0.373   2.763
  148        1.005   1.385   0.373   2.763
  149        1.006   1.395   0.378   2.780
  150        1.005   1.386   0.374   2.765
  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   3.688
  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   3.694
  158        1.240   2.444   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   3.690
  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   2.458   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   2.453   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   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.452   0.000   3.691
  183        1.240   2.453   0.000   3.693
  184        1.239   2.454   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.683
  188        1.257   2.404   0.000   3.662
  189        1.241   2.466   0.000   3.707
  190        1.239   2.455   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.687
  193        1.240   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.452   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   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.693
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.451   0.000   3.690
  209        1.240   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.448   0.000   3.688
  219        1.239   2.453   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   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   2.446   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   2.463   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   3.693
  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   2.450   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   3.690
  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        1.259   2.421   0.000   3.680
  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   3.694
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   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   2.453   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   3.675
  263        1.245   2.452   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   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   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   2.452   0.000   3.694
  275        1.239   2.452   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   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   2.444   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   3.691
  291        1.239   2.451   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   2.451   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   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.186 575.604  56.513 969.303



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28        0.000   0.000   0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000  -0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114       -0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000   0.000   0.000   0.000
  131        0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000  -0.000   0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000  -0.000  -0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000  -0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1356: real time      0.1363
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8069: real time      1.8186
    FORCOR:  cpu time      1.1949: real time      1.2060
    FORHAR:  cpu time      0.0704: real time      0.0707
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.85737616 eV

  energy  without entropy=    -1811.85737615  energy(sigma->0) =    -1811.85737616
 
 d Force = 0.8191969E-02[ 0.321E-02, 0.132E-01]  d Energy = 0.8355204E-02-0.163E-03
 d Force =-0.3305439E+00[-0.341E+00,-0.320E+00]  d Ewald  =-0.3305517E+00 0.783E-05


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


    POTLOK:  cpu time      1.1661: real time      1.1694


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.040790    0.018496
  FORCE total and by dimension    0.320366    0.035994
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.008355  1 .order   -0.008192   -0.013170   -0.003214
  (g-gl).g = 0.116E-01      g.g   = 0.115E-01  gl.gl    = 0.186E-01
 g(Force)  = 0.115E-01   g(Stress)= 0.000E+00 ortho     =-0.682E-03
 gamma     =   0.62145
 trial     =   1.19398
 opt step  =   1.57944  (harmonic =   1.57944) maximal distance =0.00602617
 next E    = -1811.857732   (d E  =  -0.00871)


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


    WAVPRE:  cpu time      0.0610: real time      0.0897
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135877.42 KBytes
  max/ min on nodes  :       6983.38       4310.59

    ORTHCH:  cpu time      0.7591: real time      0.7658
     LOOP+:  cpu time     29.5473: real time     29.7838


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1515: real time      0.1534
    SETDIJ:  cpu time      1.0038: real time      1.0064
     EDDAV:  cpu time      6.3899: real time      6.4408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1507: real time      0.1514
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.6995: real time      7.7556

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.3808809E-03  (-0.3793073E-01)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8376386 magnetization       0.0000035

  free energy =  -0.181185719031E+04  energy without entropy=  -0.181185719030E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1500: real time      0.1510
    SETDIJ:  cpu time      1.0051: real time      1.0077
    EDDIAG:  cpu time      0.7534: real time      0.7583
  RMM-DIIS:  cpu time      3.4521: real time      3.4753
    ORTHCH:  cpu time      0.1587: real time      0.1598
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1402: real time      0.1410
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6629: real time      5.6964

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4712100E-03  (-0.5863076E-03)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8376166 magnetization       0.0000032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0164
  1.0164

  free energy =  -0.181185766152E+04  energy without entropy=  -0.181185766151E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1684: real time      0.1702
    SETDIJ:  cpu time      1.0006: real time      1.0034
    EDDIAG:  cpu time      0.7395: real time      0.7445
  RMM-DIIS:  cpu time      2.9828: real time      3.0058
    ORTHCH:  cpu time      0.1642: real time      0.1653
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.0567: real time      5.0905

 eigenvalue-minimisations  :  2801
 total energy-change (2. order) :-0.6548886E-04  (-0.9478627E-04)
 number of electron    1199.9999944 magnetization      -0.0000000
 augmentation part      -31.8376166 magnetization       0.0000032

  free energy =  -0.181185772701E+04  energy without entropy=  -0.181185772700E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.375   2.772
    2        1.004   1.380   0.371   2.756
    3        1.006   1.391   0.376   2.773
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.773
    6        1.007   1.395   0.378   2.779
    7        1.007   1.397   0.379   2.783
    8        1.006   1.392   0.376   2.775
    9        1.006   1.393   0.377   2.777
   10        1.008   1.398   0.380   2.785
   11        1.004   1.381   0.372   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   1.407   0.389   2.808
   17        1.005   1.388   0.375   2.768
   18        1.007   1.393   0.377   2.776
   19        1.044   1.404   0.396   2.844
   20        1.001   1.375   0.377   2.752
   21        1.005   1.380   0.372   2.757
   22        1.017   1.361   0.370   2.748
   23        1.021   1.414   0.389   2.824
   24        1.003   1.371   0.368   2.742
   25        1.011   1.412   0.387   2.810
   26        1.002   1.323   0.353   2.679
   27        1.007   1.395   0.378   2.779
   28        1.009   1.403   0.382   2.794
   29        1.005   1.381   0.372   2.757
   30        1.005   1.387   0.374   2.766
   31        1.012   1.399   0.387   2.798
   32        1.007   1.396   0.379   2.782
   33        1.006   1.392   0.376   2.774
   34        1.039   1.424   0.425   2.888
   35        0.996   1.350   0.364   2.710
   36        1.008   1.401   0.380   2.789
   37        1.037   1.354   0.376   2.767
   38        1.026   1.415   0.389   2.830
   39        1.002   1.371   0.368   2.741
   40        1.011   1.412   0.386   2.809
   41        1.009   1.379   0.370   2.758
   42        1.007   1.398   0.379   2.785
   43        1.010   1.406   0.383   2.800
   44        1.006   1.392   0.376   2.775
   45        1.006   1.388   0.375   2.769
   46        1.004   1.383   0.373   2.760
   47        1.005   1.387   0.375   2.767
   48        1.005   1.387   0.374   2.766
   49        1.013   1.403   0.389   2.805
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.376   2.772
   52        1.009   1.399   0.387   2.795
   53        1.008   1.400   0.380   2.788
   54        1.007   1.394   0.377   2.777
   55        1.008   1.398   0.381   2.787
   56        1.001   1.319   0.352   2.672
   57        1.006   1.391   0.376   2.773
   58        1.005   1.389   0.376   2.770
   59        1.006   1.389   0.375   2.770
   60        1.006   1.388   0.375   2.768
   61        1.005   1.389   0.375   2.770
   62        1.006   1.390   0.376   2.772
   63        1.005   1.387   0.374   2.767
   64        1.011   1.409   0.383   2.802
   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   1.392   0.377   2.776
   69        1.005   1.387   0.374   2.767
   70        1.010   1.405   0.382   2.797
   71        1.005   1.383   0.373   2.760
   72        1.005   1.386   0.374   2.765
   73        1.007   1.397   0.379   2.783
   74        1.004   1.376   0.370   2.750
   75        1.006   1.389   0.375   2.770
   76        1.004   1.380   0.371   2.755
   77        1.005   1.390   0.376   2.771
   78        1.005   1.388   0.375   2.769
   79        1.007   1.400   0.381   2.789
   80        1.006   1.405   0.385   2.796
   81        1.005   1.383   0.373   2.761
   82        1.005   1.386   0.375   2.766
   83        0.999   1.349   0.359   2.708
   84        1.008   1.401   0.380   2.790
   85        1.006   1.394   0.378   2.779
   86        1.007   1.397   0.379   2.783
   87        1.004   1.379   0.371   2.754
   88        1.005   1.386   0.374   2.765
   89        1.006   1.393   0.378   2.777
   90        1.005   1.387   0.374   2.766
   91        1.005   1.389   0.375   2.770
   92        1.008   1.401   0.381   2.791
   93        1.006   1.391   0.377   2.774
   94        1.013   1.407   0.391   2.811
   95        1.011   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.317   0.353   2.671
   98        1.005   1.267   0.385   2.657
   99        1.003   1.381   0.374   2.758
  100        1.006   1.389   0.377   2.772
  101        1.018   1.394   0.383   2.794
  102        1.007   1.401   0.381   2.790
  103        1.007   1.394   0.378   2.778
  104        1.009   1.402   0.382   2.793
  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        1.010   1.393   0.384   2.787
  110        1.004   1.381   0.381   2.766
  111        1.005   1.385   0.374   2.763
  112        1.006   1.379   0.379   2.764
  113        1.008   1.362   0.374   2.743
  114        1.008   1.397   0.379   2.783
  115        1.005   1.383   0.374   2.762
  116        1.017   1.395   0.386   2.798
  117        1.008   1.404   0.382   2.795
  118        1.006   1.391   0.376   2.773
  119        1.007   1.392   0.376   2.776
  120        1.006   1.389   0.375   2.770
  121        1.005   1.385   0.374   2.764
  122        1.005   1.386   0.374   2.765
  123        1.006   1.389   0.375   2.769
  124        1.004   1.382   0.372   2.759
  125        1.005   1.386   0.375   2.766
  126        1.005   1.388   0.375   2.768
  127        1.006   1.389   0.375   2.770
  128        1.004   1.377   0.371   2.753
  129        1.007   1.394   0.377   2.778
  130        1.005   1.386   0.374   2.765
  131        1.008   1.402   0.382   2.793
  132        1.004   1.380   0.371   2.756
  133        1.006   1.392   0.377   2.774
  134        1.008   1.403   0.382   2.793
  135        1.004   1.379   0.371   2.755
  136        1.005   1.389   0.375   2.769
  137        1.008   1.402   0.381   2.791
  138        1.005   1.386   0.374   2.764
  139        1.006   1.389   0.375   2.770
  140        1.005   1.382   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   1.391   0.376   2.773
  145        1.006   1.388   0.375   2.768
  146        1.008   1.399   0.380   2.787
  147        1.005   1.384   0.373   2.762
  148        1.005   1.385   0.373   2.763
  149        1.006   1.396   0.378   2.781
  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   3.688
  154        1.239   2.456   0.000   3.695
  155        1.240   2.449   0.000   3.689
  156        1.240   2.448   0.000   3.688
  157        1.239   2.455   0.000   3.694
  158        1.240   2.444   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   3.690
  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   2.459   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   2.453   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   2.452   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   2.453   0.000   3.693
  184        1.239   2.454   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  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   2.450   0.000   3.690
  194        1.240   2.452   0.000   3.691
  195        1.239   2.452   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.691
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.693
  205        1.239   2.451   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.441   0.000   3.682
  208        1.239   2.451   0.000   3.690
  209        1.240   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.452   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.691
  218        1.239   2.448   0.000   3.687
  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   2.446   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   2.463   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   3.693
  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   2.450   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        1.259   2.420   0.000   3.679
  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        1.248   2.451   0.000   3.699
  249        1.240   2.454   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   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   2.453   0.000   3.692
  259        1.246   2.435   0.000   3.681
  260        1.243   2.448   0.000   3.692
  261        1.239   2.451   0.000   3.690
  262        1.254   2.421   0.000   3.675
  263        1.245   2.452   0.000   3.696
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.403   0.000   3.655
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   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   3.690
  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   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.451   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   2.456   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   2.455   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   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.693
  294        1.239   2.451   0.000   3.690
  295        1.239   2.455   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   2.453   0.000   3.693
  299        1.240   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.186 575.606  56.513 969.306



 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      0.1350: real time      0.1358
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8468: real time      1.8592
    FORCOR:  cpu time      1.2062: real time      1.2100
    FORHAR:  cpu time      0.0700: real time      0.0702
    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  =     -1811.85772701 eV

  energy  without entropy=    -1811.85772700  energy(sigma->0) =    -1811.85772700
 
 d Force = 0.3268750E-03[-0.384E-03, 0.104E-02]  d Energy = 0.3508495E-03-0.240E-04
 d Force =-0.1113546E+00[-0.112E+00,-0.110E+00]  d Ewald  =-0.1113556E+00 0.102E-05


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


    POTLOK:  cpu time      1.1530: real time      1.1566


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.066318    0.023308
  FORCE total and by dimension    0.403714    0.060973
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0612: real time      0.0855
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135874.92 KBytes
  max/ min on nodes  :       6983.55       4310.81

    ORTHCH:  cpu time      0.7210: real time      0.7295
     LOOP+:  cpu time     23.7102: real time     23.8909


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1475: real time      0.1486
    SETDIJ:  cpu time      1.0053: real time      1.0080
     EDDAV:  cpu time      6.1842: real time      6.2302
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1386: real time      0.1394
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.4792: real time      7.5299

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.5907493E-04  (-0.3740969E+00)
 number of electron    1199.9999947 magnetization      -0.0000000
 augmentation part      -31.8368249 magnetization       0.0000010

  free energy =  -0.181185760244E+04  energy without entropy=  -0.181185760243E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1616: real time      0.1631
    SETDIJ:  cpu time      1.0013: real time      1.0043
    EDDIAG:  cpu time      0.7538: real time      0.7587
  RMM-DIIS:  cpu time      3.4662: real time      3.4910
    ORTHCH:  cpu time      0.1568: real time      0.1579
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1403: real time      0.1424
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6848: real time      5.7222

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4705774E-02  (-0.5794844E-02)
 number of electron    1199.9999947 magnetization      -0.0000000
 augmentation part      -31.8367819 magnetization       0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0029
  1.0029

  free energy =  -0.181186230822E+04  energy without entropy=  -0.181186230821E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1748: real time      0.1758
    SETDIJ:  cpu time      1.0168: real time      1.0202
    EDDIAG:  cpu time      0.7424: real time      0.7472
  RMM-DIIS:  cpu time      3.6307: real time      3.6610
    ORTHCH:  cpu time      0.1565: real time      0.1574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1389: real time      0.1398
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8640: real time      5.9054

 eigenvalue-minimisations  :  3554
 total energy-change (2. order) :-0.4811497E-03  (-0.8440387E-03)
 number of electron    1199.9999947 magnetization      -0.0000000
 augmentation part      -31.8369736 magnetization       0.0000032

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2299
  1.2299  1.2299

  free energy =  -0.181186278937E+04  energy without entropy=  -0.181186278936E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1478: real time      0.1489
    SETDIJ:  cpu time      1.0090: real time      1.0117
    EDDIAG:  cpu time      0.7463: real time      0.7510
  RMM-DIIS:  cpu time      3.2057: real time      3.2337
    ORTHCH:  cpu time      0.1571: real time      0.1581
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.2667: real time      5.3040

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) : 0.1951828E-03  (-0.1102389E-03)
 number of electron    1199.9999947 magnetization      -0.0000000
 augmentation part      -31.8369736 magnetization       0.0000032

  free energy =  -0.181186259419E+04  energy without entropy=  -0.181186259418E+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   2.756
    3        1.006   1.390   0.376   2.772
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.773
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    8        1.007   1.392   0.377   2.776
    9        1.006   1.392   0.377   2.775
   10        1.008   1.399   0.380   2.787
   11        1.004   1.381   0.371   2.757
   12        1.005   1.387   0.374   2.767
   13        1.009   1.402   0.381   2.792
   14        1.005   1.388   0.375   2.768
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.806
   17        1.005   1.387   0.374   2.767
   18        1.007   1.394   0.377   2.778
   19        1.044   1.405   0.397   2.845
   20        1.001   1.374   0.377   2.752
   21        1.005   1.381   0.372   2.757
   22        1.017   1.361   0.370   2.749
   23        1.021   1.413   0.388   2.822
   24        1.002   1.370   0.368   2.741
   25        1.011   1.412   0.387   2.811
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.378   2.779
   28        1.009   1.403   0.382   2.794
   29        1.005   1.381   0.372   2.757
   30        1.005   1.388   0.375   2.769
   31        1.012   1.399   0.387   2.798
   32        1.007   1.396   0.378   2.781
   33        1.006   1.392   0.377   2.775
   34        1.039   1.423   0.425   2.887
   35        0.996   1.350   0.364   2.710
   36        1.008   1.402   0.380   2.790
   37        1.036   1.354   0.376   2.765
   38        1.026   1.415   0.389   2.829
   39        1.002   1.369   0.368   2.739
   40        1.012   1.412   0.386   2.810
   41        1.009   1.377   0.369   2.755
   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        1.006   1.388   0.375   2.769
   46        1.004   1.382   0.373   2.760
   47        1.005   1.387   0.374   2.766
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.389   2.804
   50        1.006   1.394   0.378   2.778
   51        1.006   1.391   0.376   2.773
   52        1.010   1.398   0.387   2.795
   53        1.007   1.400   0.380   2.787
   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        1.006   1.392   0.377   2.775
   58        1.006   1.390   0.376   2.772
   59        1.006   1.389   0.375   2.770
   60        1.006   1.388   0.375   2.768
   61        1.005   1.390   0.376   2.771
   62        1.006   1.390   0.375   2.771
   63        1.005   1.388   0.375   2.769
   64        1.011   1.408   0.383   2.801
   65        1.006   1.390   0.376   2.772
   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   2.766
   70        1.010   1.406   0.382   2.799
   71        1.004   1.382   0.372   2.758
   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   1.388   0.375   2.768
   76        1.003   1.379   0.371   2.753
   77        1.005   1.389   0.376   2.769
   78        1.006   1.390   0.376   2.771
   79        1.007   1.400   0.381   2.789
   80        1.007   1.406   0.385   2.797
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.375   2.765
   83        0.999   1.348   0.358   2.706
   84        1.009   1.402   0.381   2.791
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.385   0.373   2.763
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.374   2.767
   91        1.006   1.390   0.375   2.771
   92        1.008   1.400   0.381   2.789
   93        1.006   1.393   0.377   2.776
   94        1.013   1.407   0.391   2.810
   95        1.011   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.316   0.352   2.669
   98        1.005   1.264   0.384   2.653
   99        1.003   1.382   0.375   2.760
  100        1.006   1.388   0.376   2.770
  101        1.018   1.394   0.383   2.795
  102        1.007   1.401   0.381   2.790
  103        1.007   1.394   0.378   2.779
  104        1.009   1.403   0.382   2.793
  105        1.005   1.383   0.372   2.760
  106        1.004   1.379   0.371   2.754
  107        1.006   1.389   0.376   2.770
  108        1.006   1.391   0.376   2.773
  109        1.010   1.392   0.384   2.787
  110        1.005   1.385   0.382   2.772
  111        1.005   1.384   0.373   2.762
  112        1.006   1.380   0.380   2.766
  113        1.007   1.360   0.373   2.740
  114        1.008   1.399   0.379   2.786
  115        1.005   1.383   0.374   2.761
  116        1.017   1.394   0.386   2.797
  117        1.008   1.403   0.382   2.793
  118        1.006   1.391   0.376   2.773
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.375   2.769
  121        1.005   1.385   0.373   2.763
  122        1.005   1.388   0.375   2.768
  123        1.005   1.387   0.374   2.767
  124        1.004   1.381   0.372   2.758
  125        1.005   1.388   0.375   2.769
  126        1.005   1.387   0.374   2.767
  127        1.005   1.389   0.375   2.769
  128        1.004   1.378   0.371   2.753
  129        1.007   1.393   0.377   2.777
  130        1.005   1.386   0.374   2.765
  131        1.008   1.402   0.382   2.793
  132        1.005   1.381   0.372   2.758
  133        1.006   1.392   0.377   2.774
  134        1.008   1.403   0.382   2.794
  135        1.004   1.380   0.371   2.755
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.374   2.763
  139        1.005   1.388   0.375   2.767
  140        1.005   1.383   0.373   2.760
  141        1.006   1.390   0.376   2.772
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.754
  144        1.006   1.389   0.375   2.770
  145        1.006   1.389   0.375   2.769
  146        1.008   1.399   0.379   2.786
  147        1.005   1.383   0.373   2.761
  148        1.005   1.387   0.374   2.766
  149        1.007   1.398   0.379   2.784
  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   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.444   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.458   0.000   3.705
  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   3.707
  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   2.456   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   2.452   0.000   3.691
  183        1.240   2.453   0.000   3.693
  184        1.239   2.455   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.467   0.000   3.708
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   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   2.452   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   2.452   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   2.451   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   2.450   0.000   3.690
  213        1.239   2.452   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   3.687
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.453   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   2.451   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   3.694
  235        1.239   2.457   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.259   2.422   0.000   3.680
  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   3.660
  248        1.248   2.451   0.000   3.699
  249        1.240   2.454   0.000   3.693
  250        1.241   2.456   0.000   3.697
  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   2.450   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   2.435   0.000   3.681
  260        1.243   2.448   0.000   3.692
  261        1.239   2.452   0.000   3.691
  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   3.693
  268        1.240   2.458   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   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   2.456   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.239   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   2.455   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   2.454   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.186 575.608  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      0.1354: real time      0.1361
    FORLOC:  cpu time      0.0578: real time      0.0580
    FORNL :  cpu time      1.8073: real time      1.8183
    FORCOR:  cpu time      1.2053: real time      1.2089
    FORHAR:  cpu time      0.0702: real time      0.0705
    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  =     -1811.86259419 eV

  energy  without entropy=    -1811.86259418  energy(sigma->0) =    -1811.86259418
 
 d Force = 0.4785347E-02[ 0.532E-03, 0.904E-02]  d Energy = 0.4867177E-02-0.818E-04
 d Force =-0.1408322E+00[-0.151E+00,-0.131E+00]  d Ewald  =-0.1408332E+00 0.101E-05


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


    POTLOK:  cpu time      1.1541: real time      1.1577


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.056179    0.017972
  FORCE total and by dimension    0.311293    0.046524
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.004867  1 .order   -0.004785   -0.009039   -0.000532
  (g-gl).g = 0.865E-02      g.g   = 0.786E-02  gl.gl    = 0.115E-01
 g(Force)  = 0.786E-02   g(Stress)= 0.000E+00 ortho     =-0.996E-03
 gamma     =   0.75479
 trial     =   1.27107
 opt step  =   1.35054  (harmonic =   1.35054) maximal distance =0.00486875
 next E    = -1811.862529   (d E  =  -0.00480)


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


    WAVPRE:  cpu time      0.0615: real time      0.0675
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135874.94 KBytes
  max/ min on nodes  :       6984.05       4311.19

    ORTHCH:  cpu time      0.7198: real time      0.7245
     LOOP+:  cpu time     29.5515: real time     29.7634


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1488
    SETDIJ:  cpu time      1.0079: real time      1.0108
     EDDAV:  cpu time      7.0413: real time      7.0885
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1379: real time      0.1386
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.3387: real time      8.3906

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.2130420E-03  (-0.1330165E-02)
 number of electron    1199.9999947 magnetization      -0.0000000
 augmentation part      -31.8373609 magnetization       0.0000005

  free energy =  -0.181186257633E+04  energy without entropy=  -0.181186257632E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1678: real time      0.1689
    SETDIJ:  cpu time      1.0113: real time      1.0142
    EDDIAG:  cpu time      0.7521: real time      0.7569
  RMM-DIIS:  cpu time      2.3131: real time      2.3292
    ORTHCH:  cpu time      0.1569: real time      0.1578
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4021: real time      4.4279

 eigenvalue-minimisations  :  2130
 total energy-change (2. order) :-0.2074893E-04  (-0.2433841E-04)
 number of electron    1199.9999947 magnetization      -0.0000000
 augmentation part      -31.8373609 magnetization       0.0000005

  free energy =  -0.181186259708E+04  energy without entropy=  -0.181186259706E+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   2.756
    3        1.006   1.390   0.376   2.772
    4        1.007   1.400   0.381   2.788
    5        1.006   1.391   0.376   2.773
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    8        1.007   1.392   0.377   2.776
    9        1.006   1.392   0.377   2.774
   10        1.008   1.399   0.380   2.787
   11        1.004   1.381   0.371   2.756
   12        1.005   1.387   0.374   2.767
   13        1.009   1.402   0.381   2.792
   14        1.005   1.388   0.375   2.768
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.806
   17        1.005   1.387   0.374   2.766
   18        1.007   1.394   0.377   2.778
   19        1.044   1.405   0.397   2.845
   20        1.001   1.374   0.377   2.752
   21        1.005   1.381   0.372   2.757
   22        1.018   1.362   0.370   2.749
   23        1.021   1.412   0.388   2.822
   24        1.002   1.370   0.368   2.741
   25        1.011   1.412   0.387   2.811
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.378   2.779
   28        1.009   1.403   0.382   2.794
   29        1.005   1.381   0.372   2.757
   30        1.005   1.388   0.375   2.769
   31        1.012   1.399   0.387   2.798
   32        1.007   1.395   0.378   2.781
   33        1.006   1.392   0.377   2.775
   34        1.039   1.423   0.425   2.887
   35        0.996   1.350   0.364   2.710
   36        1.008   1.402   0.380   2.790
   37        1.036   1.354   0.375   2.765
   38        1.026   1.415   0.389   2.829
   39        1.002   1.369   0.367   2.739
   40        1.012   1.412   0.386   2.810
   41        1.009   1.377   0.369   2.755
   42        1.007   1.396   0.379   2.782
   43        1.011   1.407   0.383   2.801
   44        1.006   1.392   0.377   2.775
   45        1.006   1.388   0.375   2.769
   46        1.004   1.382   0.373   2.760
   47        1.005   1.387   0.374   2.766
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.389   2.803
   50        1.006   1.394   0.378   2.778
   51        1.006   1.391   0.376   2.773
   52        1.010   1.398   0.387   2.795
   53        1.007   1.400   0.380   2.787
   54        1.007   1.394   0.378   2.779
   55        1.008   1.395   0.380   2.783
   56        1.001   1.320   0.352   2.673
   57        1.007   1.392   0.377   2.775
   58        1.006   1.390   0.376   2.772
   59        1.006   1.389   0.375   2.770
   60        1.006   1.388   0.375   2.768
   61        1.005   1.390   0.376   2.771
   62        1.006   1.390   0.375   2.771
   63        1.005   1.389   0.375   2.769
   64        1.011   1.408   0.383   2.801
   65        1.006   1.390   0.376   2.772
   66        1.005   1.386   0.374   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   2.766
   70        1.010   1.406   0.382   2.799
   71        1.004   1.382   0.372   2.758
   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   1.388   0.375   2.768
   76        1.003   1.378   0.371   2.753
   77        1.005   1.389   0.376   2.769
   78        1.006   1.390   0.376   2.772
   79        1.007   1.400   0.381   2.789
   80        1.007   1.406   0.385   2.797
   81        1.005   1.384   0.373   2.761
   82        1.005   1.385   0.375   2.765
   83        0.999   1.348   0.358   2.706
   84        1.009   1.402   0.381   2.791
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.380   2.787
   87        1.004   1.380   0.371   2.755
   88        1.005   1.385   0.373   2.763
   89        1.006   1.393   0.377   2.777
   90        1.005   1.387   0.374   2.767
   91        1.006   1.390   0.375   2.771
   92        1.008   1.400   0.381   2.789
   93        1.006   1.393   0.377   2.777
   94        1.013   1.407   0.391   2.810
   95        1.011   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.316   0.352   2.669
   98        1.005   1.264   0.384   2.653
   99        1.003   1.382   0.375   2.760
  100        1.006   1.388   0.376   2.770
  101        1.018   1.394   0.383   2.795
  102        1.007   1.401   0.381   2.790
  103        1.007   1.394   0.378   2.779
  104        1.009   1.403   0.382   2.794
  105        1.005   1.383   0.372   2.760
  106        1.004   1.379   0.371   2.754
  107        1.006   1.389   0.376   2.770
  108        1.006   1.391   0.376   2.772
  109        1.010   1.392   0.384   2.787
  110        1.005   1.385   0.383   2.772
  111        1.005   1.384   0.373   2.762
  112        1.006   1.380   0.380   2.766
  113        1.007   1.360   0.373   2.740
  114        1.008   1.399   0.379   2.786
  115        1.005   1.383   0.374   2.761
  116        1.017   1.394   0.386   2.797
  117        1.008   1.403   0.382   2.793
  118        1.006   1.391   0.376   2.773
  119        1.007   1.393   0.377   2.777
  120        1.006   1.388   0.375   2.769
  121        1.005   1.385   0.373   2.763
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.767
  124        1.004   1.381   0.372   2.758
  125        1.005   1.388   0.375   2.769
  126        1.005   1.387   0.374   2.767
  127        1.005   1.389   0.375   2.769
  128        1.004   1.378   0.371   2.753
  129        1.007   1.393   0.377   2.777
  130        1.005   1.386   0.374   2.765
  131        1.008   1.402   0.382   2.793
  132        1.005   1.381   0.372   2.758
  133        1.006   1.392   0.377   2.774
  134        1.008   1.403   0.382   2.794
  135        1.004   1.380   0.371   2.755
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.374   2.763
  139        1.005   1.387   0.374   2.767
  140        1.005   1.383   0.373   2.760
  141        1.006   1.390   0.376   2.772
  142        1.005   1.387   0.374   2.767
  143        1.004   1.379   0.371   2.754
  144        1.006   1.389   0.375   2.770
  145        1.006   1.389   0.375   2.770
  146        1.008   1.399   0.379   2.786
  147        1.005   1.383   0.373   2.761
  148        1.005   1.387   0.374   2.766
  149        1.007   1.398   0.379   2.784
  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   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.689
  156        1.240   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.444   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.453   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.443   0.000   3.683
  173        1.255   2.403   0.000   3.658
  174        1.241   2.465   0.000   3.707
  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   2.453   0.000   3.693
  184        1.239   2.455   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.682
  188        1.257   2.405   0.000   3.662
  189        1.241   2.467   0.000   3.708
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.240   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   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.452   0.000   3.692
  203        1.239   2.448   0.000   3.688
  204        1.240   2.452   0.000   3.692
  205        1.239   2.452   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   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.452   0.000   3.691
  214        1.240   2.450   0.000   3.690
  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   3.687
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.453   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   2.451   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   3.694
  235        1.239   2.457   0.000   3.696
  236        1.240   2.447   0.000   3.687
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.259   2.422   0.000   3.680
  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   3.660
  248        1.248   2.451   0.000   3.699
  249        1.240   2.454   0.000   3.693
  250        1.241   2.456   0.000   3.697
  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   2.450   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   2.435   0.000   3.681
  260        1.243   2.448   0.000   3.692
  261        1.239   2.452   0.000   3.691
  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   3.693
  268        1.240   2.458   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.691
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.452   0.000   3.691
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.456   0.000   3.696
  284        1.240   2.444   0.000   3.684
  285        1.240   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.448   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   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   3.688
  297        1.239   2.451   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        337.186 575.608  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      0.1378: real time      0.1387
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8437: real time      1.8547
    FORCOR:  cpu time      1.2040: real time      1.2077
    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  =     -1811.86259708 eV

  energy  without entropy=    -1811.86259706  energy(sigma->0) =    -1811.86259707
 
 d Force =-0.1540950E-05[-0.363E-04, 0.333E-04]  d Energy = 0.2889705E-05-0.443E-05
 d Force =-0.9471546E-02[-0.951E-02,-0.943E-02]  d Ewald  =-0.9470688E-02-0.858E-06


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


    POTLOK:  cpu time      1.1604: real time      1.1643


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.062522    0.019163
  FORCE total and by dimension    0.331910    0.052198
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.0666
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135881.69 KBytes
  max/ min on nodes  :       6984.23       4310.64

    ORTHCH:  cpu time      0.7207: real time      0.7253
     LOOP+:  cpu time     18.0378: real time     18.1485


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0019: real time      1.0049
     EDDAV:  cpu time      6.1755: real time      6.2262
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1365: real time      0.1373
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.4663: real time      7.5218

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.7211602E-03  (-0.2053342E+00)
 number of electron    1199.9999952 magnetization      -0.0000000
 augmentation part      -31.8363985 magnetization      -0.0000024

  free energy =  -0.181186329749E+04  energy without entropy=  -0.181186329748E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1879
    SETDIJ:  cpu time      1.0026: real time      1.0054
    EDDIAG:  cpu time      0.7532: real time      0.7582
  RMM-DIIS:  cpu time      3.4816: real time      3.5056
    ORTHCH:  cpu time      0.1593: real time      0.1601
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1385: real time      0.1394
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6877: real time      5.7604

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2589558E-02  (-0.3235201E-02)
 number of electron    1199.9999952 magnetization      -0.0000000
 augmentation part      -31.8363864 magnetization      -0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0053
  1.0053

  free energy =  -0.181186588704E+04  energy without entropy=  -0.181186588704E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1484: real time      0.1494
    SETDIJ:  cpu time      1.0080: real time      1.0108
    EDDIAG:  cpu time      0.7468: real time      0.7514
  RMM-DIIS:  cpu time      3.6634: real time      3.6892
    ORTHCH:  cpu time      0.1607: real time      0.1616
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1373: real time      0.1381
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8683: real time      5.9041

 eigenvalue-minimisations  :  3558
 total energy-change (2. order) :-0.2476223E-03  (-0.4629117E-03)
 number of electron    1199.9999952 magnetization      -0.0000000
 augmentation part      -31.8363370 magnetization       0.0000003

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

  free energy =  -0.181186613467E+04  energy without entropy=  -0.181186613466E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1498: real time      0.1508
    SETDIJ:  cpu time      1.0138: real time      1.0166
    EDDIAG:  cpu time      0.7558: real time      0.7606
  RMM-DIIS:  cpu time      2.6648: real time      2.6833
    ORTHCH:  cpu time      0.1632: real time      0.1641
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7483: real time      4.7762

 eigenvalue-minimisations  :  2513
 total energy-change (2. order) : 0.1140839E-03  (-0.6213651E-04)
 number of electron    1199.9999952 magnetization      -0.0000000
 augmentation part      -31.8363370 magnetization       0.0000003

  free energy =  -0.181186602058E+04  energy without entropy=  -0.181186602058E+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   2.774
    6        1.007   1.396   0.378   2.781
    7        1.007   1.397   0.379   2.784
    8        1.007   1.393   0.377   2.777
    9        1.006   1.391   0.376   2.773
   10        1.008   1.400   0.380   2.788
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.764
   13        1.010   1.403   0.381   2.793
   14        1.005   1.388   0.375   2.768
   15        1.005   1.387   0.374   2.766
   16        1.012   1.405   0.389   2.805
   17        1.005   1.385   0.374   2.764
   18        1.007   1.395   0.378   2.780
   19        1.044   1.405   0.397   2.845
   20        1.001   1.375   0.377   2.752
   21        1.005   1.380   0.372   2.756
   22        1.018   1.362   0.370   2.750
   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   1.323   0.353   2.678
   27        1.007   1.393   0.377   2.777
   28        1.009   1.403   0.382   2.793
   29        1.005   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.768
   31        1.012   1.398   0.387   2.798
   32        1.007   1.395   0.378   2.780
   33        1.006   1.391   0.376   2.774
   34        1.039   1.423   0.425   2.887
   35        0.996   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   1.415   0.389   2.829
   39        1.002   1.370   0.368   2.739
   40        1.012   1.413   0.387   2.811
   41        1.009   1.377   0.369   2.754
   42        1.007   1.397   0.379   2.783
   43        1.011   1.408   0.383   2.802
   44        1.007   1.392   0.377   2.775
   45        1.005   1.388   0.374   2.767
   46        1.004   1.382   0.373   2.759
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.388   2.803
   50        1.006   1.392   0.377   2.776
   51        1.006   1.390   0.376   2.772
   52        1.009   1.396   0.386   2.791
   53        1.007   1.400   0.380   2.787
   54        1.007   1.394   0.377   2.778
   55        1.008   1.394   0.380   2.781
   56        1.001   1.320   0.352   2.673
   57        1.007   1.394   0.377   2.778
   58        1.006   1.390   0.376   2.772
   59        1.006   1.388   0.375   2.769
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.769
   62        1.006   1.389   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   2.772
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.781
   68        1.006   1.392   0.377   2.776
   69        1.005   1.388   0.374   2.767
   70        1.010   1.406   0.382   2.799
   71        1.004   1.383   0.372   2.760
   72        1.005   1.387   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.370   2.751
   77        1.005   1.389   0.376   2.770
   78        1.006   1.391   0.376   2.773
   79        1.007   1.400   0.381   2.789
   80        1.006   1.404   0.384   2.795
   81        1.005   1.384   0.373   2.763
   82        1.005   1.385   0.374   2.765
   83        0.999   1.348   0.358   2.706
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.381   2.788
   87        1.004   1.380   0.371   2.755
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.391   0.376   2.773
   92        1.008   1.400   0.381   2.789
   93        1.006   1.393   0.377   2.776
   94        1.013   1.409   0.391   2.813
   95        1.011   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.314   0.352   2.667
   98        1.004   1.265   0.385   2.654
   99        1.003   1.381   0.374   2.758
  100        1.006   1.389   0.376   2.771
  101        1.018   1.394   0.383   2.795
  102        1.007   1.401   0.381   2.789
  103        1.007   1.394   0.377   2.778
  104        1.009   1.403   0.382   2.795
  105        1.005   1.383   0.372   2.760
  106        1.004   1.379   0.371   2.754
  107        1.006   1.389   0.376   2.771
  108        1.006   1.390   0.376   2.771
  109        1.010   1.393   0.384   2.788
  110        1.005   1.384   0.382   2.770
  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   1.398   0.379   2.786
  115        1.005   1.382   0.373   2.759
  116        1.017   1.394   0.386   2.798
  117        1.008   1.402   0.382   2.791
  118        1.006   1.392   0.377   2.774
  119        1.008   1.393   0.377   2.778
  120        1.006   1.387   0.374   2.768
  121        1.005   1.386   0.374   2.765
  122        1.006   1.389   0.375   2.770
  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   2.768
  127        1.005   1.388   0.374   2.768
  128        1.004   1.379   0.372   2.754
  129        1.007   1.394   0.377   2.778
  130        1.005   1.386   0.374   2.765
  131        1.008   1.402   0.382   2.792
  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   1.381   0.371   2.757
  136        1.005   1.388   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.764
  139        1.005   1.388   0.375   2.769
  140        1.005   1.384   0.373   2.762
  141        1.006   1.390   0.375   2.771
  142        1.005   1.387   0.375   2.767
  143        1.004   1.379   0.371   2.754
  144        1.006   1.389   0.375   2.771
  145        1.006   1.389   0.375   2.770
  146        1.008   1.399   0.380   2.787
  147        1.005   1.384   0.373   2.761
  148        1.005   1.387   0.374   2.766
  149        1.007   1.397   0.379   2.782
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.450   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   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.453   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.707
  175        1.239   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.452   0.000   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.441   0.000   3.683
  188        1.257   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.708
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.685
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   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   2.452   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   2.452   0.000   3.692
  205        1.239   2.452   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   2.452   0.000   3.691
  209        1.240   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   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   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.452   0.000   3.692
  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   2.450   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   2.453   0.000   3.693
  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   2.452   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        1.259   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   2.452   0.000   3.699
  249        1.240   2.454   0.000   3.693
  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   2.450   0.000   3.689
  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   2.435   0.000   3.681
  260        1.243   2.449   0.000   3.692
  261        1.239   2.451   0.000   3.691
  262        1.254   2.421   0.000   3.675
  263        1.245   2.452   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   2.401   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.698
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.690
  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   2.451   0.000   3.691
  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   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.239   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   3.688
  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        337.185 575.613  56.515 969.314



 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      0.1324: real time      0.1332
    FORLOC:  cpu time      0.0570: real time      0.0575
    FORNL :  cpu time      1.8474: real time      1.8584
    FORCOR:  cpu time      1.1947: real time      1.1981
    FORHAR:  cpu time      0.0704: real time      0.0707
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.86602058 eV

  energy  without entropy=    -1811.86602058  energy(sigma->0) =    -1811.86602058
 
 d Force = 0.3402497E-02[ 0.321E-03, 0.648E-02]  d Energy = 0.3423507E-02-0.210E-04
 d Force =-0.1397959E+00[-0.147E+00,-0.132E+00]  d Ewald  =-0.1397970E+00 0.107E-05


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


    POTLOK:  cpu time      1.1651: real time      1.1691


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.063696    0.015453
  FORCE total and by dimension    0.267649    0.055689
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.003424  1 .order   -0.003402   -0.006484   -0.000321
  (g-gl).g = 0.475E-02      g.g   = 0.531E-02  gl.gl    = 0.786E-02
 g(Force)  = 0.531E-02   g(Stress)= 0.000E+00 ortho     =-0.457E-03
 gamma     =   0.60458
 trial     =   1.28697
 opt step  =   1.35400  (harmonic =   1.35400) maximal distance =0.00327082
 next E    = -1811.866008   (d E  =  -0.00341)


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


    WAVPRE:  cpu time      0.0672: real time      0.0741
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135882.12 KBytes
  max/ min on nodes  :       6984.59       4310.21

    ORTHCH:  cpu time      0.7164: real time      0.7207
     LOOP+:  cpu time     29.0692: real time     29.3480


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1479: real time      0.1491
    SETDIJ:  cpu time      1.0000: real time      1.0026
     EDDAV:  cpu time      6.6558: real time      6.7009
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1399: real time      0.1407
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      7.9478: real time      7.9974

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) : 0.1208705E-03  (-0.5019755E-03)
 number of electron    1199.9999952 magnetization      -0.0000000
 augmentation part      -31.8363563 magnetization       0.0000009

  free energy =  -0.181186601380E+04  energy without entropy=  -0.181186601379E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1497: real time      0.1567
    SETDIJ:  cpu time      1.0080: real time      1.0105
    EDDIAG:  cpu time      0.7537: real time      0.7583
  RMM-DIIS:  cpu time      2.2121: real time      2.2275
    ORTHCH:  cpu time      0.1574: real time      0.1583
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2816: real time      4.3122

 eigenvalue-minimisations  :  2030
 total energy-change (2. order) :-0.9597046E-05  (-0.1149412E-04)
 number of electron    1199.9999952 magnetization      -0.0000000
 augmentation part      -31.8363563 magnetization       0.0000009

  free energy =  -0.181186602339E+04  energy without entropy=  -0.181186602339E+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   2.774
    6        1.007   1.396   0.378   2.781
    7        1.007   1.397   0.379   2.784
    8        1.007   1.393   0.377   2.777
    9        1.006   1.391   0.376   2.773
   10        1.008   1.400   0.380   2.788
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.764
   13        1.010   1.403   0.381   2.793
   14        1.005   1.388   0.375   2.768
   15        1.005   1.387   0.374   2.766
   16        1.012   1.405   0.389   2.805
   17        1.005   1.385   0.374   2.764
   18        1.007   1.395   0.378   2.780
   19        1.044   1.405   0.397   2.845
   20        1.001   1.375   0.377   2.752
   21        1.005   1.380   0.372   2.756
   22        1.018   1.362   0.370   2.750
   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   1.323   0.353   2.678
   27        1.007   1.393   0.377   2.777
   28        1.009   1.402   0.382   2.793
   29        1.005   1.380   0.371   2.756
   30        1.005   1.388   0.375   2.768
   31        1.012   1.398   0.387   2.798
   32        1.007   1.395   0.378   2.780
   33        1.006   1.391   0.376   2.774
   34        1.039   1.423   0.425   2.887
   35        0.996   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   1.415   0.389   2.829
   39        1.002   1.370   0.368   2.740
   40        1.012   1.413   0.387   2.811
   41        1.009   1.377   0.369   2.754
   42        1.007   1.397   0.379   2.783
   43        1.011   1.408   0.384   2.802
   44        1.007   1.392   0.377   2.776
   45        1.005   1.387   0.374   2.767
   46        1.004   1.382   0.373   2.759
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.388   2.803
   50        1.006   1.392   0.377   2.776
   51        1.006   1.390   0.376   2.772
   52        1.009   1.396   0.386   2.791
   53        1.007   1.400   0.380   2.787
   54        1.007   1.394   0.377   2.778
   55        1.008   1.394   0.380   2.781
   56        1.001   1.320   0.352   2.673
   57        1.007   1.394   0.377   2.778
   58        1.006   1.390   0.376   2.772
   59        1.006   1.388   0.375   2.769
   60        1.005   1.387   0.374   2.767
   61        1.005   1.389   0.375   2.769
   62        1.006   1.389   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   2.772
   66        1.005   1.387   0.374   2.767
   67        1.007   1.395   0.378   2.781
   68        1.006   1.392   0.377   2.775
   69        1.005   1.388   0.374   2.767
   70        1.010   1.406   0.382   2.799
   71        1.004   1.383   0.372   2.760
   72        1.005   1.387   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.370   2.751
   77        1.005   1.389   0.376   2.771
   78        1.006   1.391   0.376   2.773
   79        1.007   1.400   0.381   2.789
   80        1.006   1.404   0.384   2.795
   81        1.005   1.385   0.373   2.763
   82        1.005   1.385   0.374   2.765
   83        0.999   1.348   0.358   2.705
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.381   2.788
   87        1.004   1.380   0.371   2.755
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.391   0.376   2.773
   92        1.008   1.400   0.381   2.789
   93        1.006   1.393   0.377   2.776
   94        1.013   1.409   0.391   2.814
   95        1.011   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.314   0.352   2.667
   98        1.004   1.265   0.385   2.654
   99        1.003   1.381   0.374   2.758
  100        1.006   1.389   0.376   2.771
  101        1.018   1.394   0.383   2.795
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.377   2.778
  104        1.009   1.403   0.382   2.795
  105        1.005   1.383   0.372   2.760
  106        1.004   1.379   0.371   2.754
  107        1.006   1.389   0.376   2.771
  108        1.006   1.390   0.375   2.771
  109        1.011   1.393   0.384   2.788
  110        1.005   1.384   0.382   2.770
  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   1.398   0.379   2.786
  115        1.005   1.382   0.373   2.759
  116        1.017   1.394   0.386   2.798
  117        1.008   1.402   0.381   2.791
  118        1.006   1.392   0.377   2.774
  119        1.008   1.393   0.377   2.778
  120        1.006   1.387   0.374   2.768
  121        1.005   1.386   0.374   2.765
  122        1.006   1.389   0.375   2.770
  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   2.768
  127        1.005   1.388   0.374   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.394   0.377   2.778
  130        1.005   1.386   0.374   2.765
  131        1.008   1.402   0.382   2.792
  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   1.381   0.371   2.757
  136        1.005   1.388   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.764
  139        1.005   1.388   0.375   2.769
  140        1.005   1.384   0.373   2.763
  141        1.006   1.390   0.375   2.771
  142        1.005   1.387   0.375   2.767
  143        1.004   1.379   0.371   2.754
  144        1.006   1.389   0.375   2.771
  145        1.006   1.389   0.375   2.770
  146        1.008   1.399   0.380   2.787
  147        1.005   1.384   0.373   2.761
  148        1.005   1.387   0.374   2.766
  149        1.007   1.397   0.379   2.782
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.455   0.000   3.694
  153        1.239   2.450   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   2.449   0.000   3.688
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.453   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.459   0.000   3.706
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.707
  175        1.239   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  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   2.451   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        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.681
  187        1.242   2.441   0.000   3.683
  188        1.257   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.708
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.685
  192        1.240   2.447   0.000   3.687
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   0.000   3.689
  197        1.239   2.451   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   2.454   0.000   3.693
  201        1.240   2.452   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   2.452   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   2.452   0.000   3.691
  209        1.240   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   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   2.451   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   2.452   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   3.690
  223        1.239   2.452   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.450   0.000   3.689
  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   2.453   0.000   3.693
  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   2.452   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        1.259   2.422   0.000   3.680
  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   2.452   0.000   3.699
  249        1.240   2.454   0.000   3.693
  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   2.450   0.000   3.689
  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   2.435   0.000   3.681
  260        1.243   2.449   0.000   3.692
  261        1.239   2.451   0.000   3.690
  262        1.254   2.421   0.000   3.675
  263        1.245   2.452   0.000   3.696
  264        1.239   2.456   0.000   3.695
  265        1.243   2.455   0.000   3.698
  266        1.252   2.401   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.698
  269        1.240   2.452   0.000   3.691
  270        1.239   2.451   0.000   3.690
  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   2.451   0.000   3.691
  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   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   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   3.688
  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        337.185 575.613  56.515 969.314



 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      0.1338: real time      0.1344
    FORLOC:  cpu time      0.0570: real time      0.0573
    FORNL :  cpu time      1.8024: real time      1.8177
    FORCOR:  cpu time      1.2016: real time      1.2049
    FORHAR:  cpu time      0.0702: real time      0.0705
    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  =     -1811.86602339 eV

  energy  without entropy=    -1811.86602339  energy(sigma->0) =    -1811.86602339
 
 d Force = 0.1187883E-05[-0.143E-04, 0.167E-04]  d Energy = 0.2810411E-05-0.162E-05
 d Force =-0.7701986E-02[-0.772E-02,-0.768E-02]  d Ewald  =-0.7701914E-02-0.715E-07


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


    POTLOK:  cpu time      1.1579: real time      1.1613


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.069663    0.016517
  FORCE total and by dimension    0.286088    0.061929
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     11.1836: real time     11.4790
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135882.51 KBytes
  max/ min on nodes  :       6984.82       4311.16

    ORTHCH:  cpu time      0.7163: real time      0.7206
     LOOP+:  cpu time     28.5933: real time     29.0010


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1498
    SETDIJ:  cpu time      1.0062: real time      1.0088
     EDDAV:  cpu time      6.0181: real time      6.0831
       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      7.3156: real time      7.3850

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.7667973E-04  (-0.1666458E+00)
 number of electron    1199.9999955 magnetization      -0.0000000
 augmentation part      -31.8364565 magnetization      -0.0000040

  free energy =  -0.181186609048E+04  energy without entropy=  -0.181186609047E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1688: real time      0.1698
    SETDIJ:  cpu time      1.0076: real time      1.0101
    EDDIAG:  cpu time      0.8084: real time      0.8133
  RMM-DIIS:  cpu time      3.4597: real time      3.4827
    ORTHCH:  cpu time      0.1582: real time      0.1590
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1394: real time      0.1402
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7458: real time      5.7788

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2041159E-02  (-0.2597146E-02)
 number of electron    1199.9999955 magnetization      -0.0000000
 augmentation part      -31.8362920 magnetization      -0.0000037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0090
  1.0090

  free energy =  -0.181186813164E+04  energy without entropy=  -0.181186813163E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1494: real time      0.1705
    SETDIJ:  cpu time      1.0041: real time      1.0070
    EDDIAG:  cpu time      0.7937: real time      0.7986
  RMM-DIIS:  cpu time      3.6381: real time      3.6643
    ORTHCH:  cpu time      0.1630: real time      0.1639
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1365: real time      0.1373
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.8890: real time      5.9458

 eigenvalue-minimisations  :  3548
 total energy-change (2. order) :-0.1956661E-03  (-0.3748566E-03)
 number of electron    1199.9999955 magnetization      -0.0000000
 augmentation part      -31.8363939 magnetization      -0.0000009

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2415
  1.2415  1.2415

  free energy =  -0.181186832730E+04  energy without entropy=  -0.181186832729E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1508: real time      0.1518
    SETDIJ:  cpu time      1.0005: real time      1.0082
    EDDIAG:  cpu time      0.7447: real time      0.7495
  RMM-DIIS:  cpu time      2.5543: real time      2.5719
    ORTHCH:  cpu time      0.1629: real time      0.1640
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6140: real time      4.6463

 eigenvalue-minimisations  :  2410
 total energy-change (2. order) : 0.9129060E-04  (-0.5095842E-04)
 number of electron    1199.9999955 magnetization      -0.0000000
 augmentation part      -31.8363939 magnetization      -0.0000009

  free energy =  -0.181186823601E+04  energy without entropy=  -0.181186823600E+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   1.391   0.376   2.773
    4        1.007   1.401   0.381   2.790
    5        1.006   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    8        1.007   1.393   0.377   2.777
    9        1.006   1.392   0.376   2.774
   10        1.008   1.399   0.380   2.787
   11        1.004   1.381   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   1.387   0.374   2.766
   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   1.396   0.378   2.781
   19        1.044   1.406   0.397   2.847
   20        1.001   1.376   0.377   2.754
   21        1.005   1.380   0.372   2.756
   22        1.018   1.360   0.370   2.748
   23        1.021   1.412   0.388   2.820
   24        1.002   1.367   0.366   2.735
   25        1.011   1.414   0.388   2.813
   26        1.002   1.323   0.353   2.678
   27        1.007   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   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.797
   32        1.007   1.395   0.378   2.779
   33        1.006   1.391   0.376   2.773
   34        1.038   1.421   0.424   2.883
   35        0.996   1.350   0.364   2.710
   36        1.009   1.402   0.380   2.791
   37        1.036   1.351   0.374   2.761
   38        1.026   1.414   0.388   2.828
   39        1.002   1.371   0.368   2.741
   40        1.012   1.413   0.386   2.811
   41        1.009   1.378   0.369   2.755
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.384   2.803
   44        1.006   1.391   0.376   2.774
   45        1.005   1.387   0.374   2.767
   46        1.005   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.770
   48        1.005   1.386   0.374   2.765
   49        1.013   1.403   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.770
   52        1.009   1.398   0.386   2.794
   53        1.007   1.399   0.380   2.787
   54        1.007   1.394   0.377   2.778
   55        1.008   1.395   0.380   2.783
   56        1.001   1.319   0.352   2.672
   57        1.007   1.393   0.377   2.777
   58        1.006   1.390   0.376   2.772
   59        1.006   1.388   0.375   2.769
   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   1.386   0.374   2.765
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.772
   66        1.005   1.386   0.374   2.765
   67        1.007   1.395   0.379   2.781
   68        1.006   1.392   0.377   2.775
   69        1.005   1.388   0.375   2.769
   70        1.010   1.406   0.382   2.798
   71        1.005   1.384   0.373   2.762
   72        1.005   1.386   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.371   2.752
   77        1.006   1.391   0.377   2.773
   78        1.006   1.391   0.376   2.774
   79        1.007   1.400   0.381   2.789
   80        1.006   1.404   0.384   2.795
   81        1.005   1.385   0.373   2.763
   82        1.005   1.384   0.374   2.764
   83        0.999   1.347   0.358   2.704
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.769
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.391   0.376   2.772
   92        1.008   1.401   0.381   2.791
   93        1.006   1.391   0.377   2.774
   94        1.013   1.409   0.391   2.813
   95        1.011   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.315   0.352   2.667
   98        1.004   1.265   0.385   2.654
   99        1.003   1.379   0.373   2.756
  100        1.006   1.389   0.377   2.772
  101        1.018   1.393   0.383   2.794
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.377   2.777
  104        1.009   1.404   0.382   2.795
  105        1.005   1.382   0.372   2.760
  106        1.004   1.380   0.372   2.756
  107        1.006   1.389   0.376   2.772
  108        1.006   1.390   0.375   2.771
  109        1.011   1.394   0.385   2.789
  110        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.374   2.763
  112        1.006   1.380   0.380   2.765
  113        1.008   1.360   0.373   2.741
  114        1.008   1.397   0.379   2.784
  115        1.004   1.381   0.373   2.759
  116        1.017   1.394   0.386   2.797
  117        1.007   1.402   0.381   2.791
  118        1.006   1.392   0.377   2.775
  119        1.008   1.393   0.377   2.778
  120        1.006   1.387   0.374   2.767
  121        1.005   1.387   0.374   2.767
  122        1.006   1.389   0.376   2.770
  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   2.768
  126        1.005   1.389   0.375   2.769
  127        1.005   1.388   0.375   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.765
  131        1.008   1.401   0.382   2.790
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.776
  134        1.009   1.405   0.383   2.796
  135        1.005   1.381   0.372   2.757
  136        1.005   1.388   0.375   2.768
  137        1.008   1.404   0.382   2.794
  138        1.005   1.386   0.374   2.765
  139        1.006   1.389   0.375   2.770
  140        1.005   1.385   0.374   2.764
  141        1.006   1.388   0.375   2.768
  142        1.005   1.386   0.374   2.766
  143        1.004   1.380   0.371   2.755
  144        1.006   1.390   0.375   2.771
  145        1.006   1.389   0.375   2.770
  146        1.008   1.400   0.380   2.787
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.006   1.396   0.379   2.781
  150        1.005   1.387   0.375   2.767
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  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   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.453   0.000   3.692
  179        1.239   2.457   0.000   3.696
  180        1.239   2.452   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        1.244   2.440   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   2.440   0.000   3.685
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   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   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.447   0.000   3.687
  204        1.240   2.453   0.000   3.692
  205        1.239   2.452   0.000   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  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   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.693
  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   3.691
  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   2.457   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   3.693
  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   2.448   0.000   3.688
  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   2.422   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   3.698
  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   3.685
  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   3.681
  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   2.401   0.000   3.654
  267        1.239   2.453   0.000   3.692
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.454   0.000   3.693
  293        1.239   2.454   0.000   3.693
  294        1.239   2.451   0.000   3.691
  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        337.185 575.609  56.514 969.308



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000  -0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000  -0.000  -0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48        0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000  -0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000  -0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000   0.000  -0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000  -0.000   0.000   0.000
  103        0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000  -0.000  -0.000
  137        0.000  -0.000   0.000   0.000
  138        0.000  -0.000  -0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169        0.000  -0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1393: real time      0.1401
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8193: real time      1.8302
    FORCOR:  cpu time      1.1984: real time      1.2055
    FORHAR:  cpu time      0.0820: real time      0.0822
    MIXING:  cpu time      0.0037: real time      0.0037
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.86823601 eV

  energy  without entropy=    -1811.86823600  energy(sigma->0) =    -1811.86823601
 
 d Force = 0.2213420E-02[-0.499E-03, 0.493E-02]  d Energy = 0.2212617E-02 0.803E-06
 d Force =-0.1374598E-01[-0.198E-01,-0.768E-02]  d Ewald  =-0.1374909E-01 0.311E-05


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


    POTLOK:  cpu time      1.1720: real time      1.1763


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.067410    0.014128
  FORCE total and by dimension    0.244707    0.065016
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.002213  1 .order   -0.002213   -0.004926    0.000499
  (g-gl).g = 0.398E-02      g.g   = 0.395E-02  gl.gl    = 0.531E-02
 g(Force)  = 0.395E-02   g(Stress)= 0.000E+00 ortho     =-0.214E-03
 gamma     =   0.74967
 trial     =   1.30037
 opt step  =   1.18075  (harmonic =   1.18075) maximal distance =0.00276789
 next E    = -1811.868260   (d E  =  -0.00224)


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


    WAVPRE:  cpu time      0.0609: real time      0.0669
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135882.68 KBytes
  max/ min on nodes  :       6984.58       4311.00

    ORTHCH:  cpu time      0.7235: real time      0.7278
     LOOP+:  cpu time     28.8623: real time     29.0977


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1477: real time      0.1489
    SETDIJ:  cpu time      1.0022: real time      1.0051
     EDDAV:  cpu time      6.9826: real time      7.0305
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1670: real time      0.1681
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.3035: real time      8.3565

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.7377419E-04  (-0.1530615E-02)
 number of electron    1199.9999955 magnetization      -0.0000000
 augmentation part      -31.8367799 magnetization       0.0000005

  free energy =  -0.181186825353E+04  energy without entropy=  -0.181186825352E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1489: real time      0.1564
    SETDIJ:  cpu time      1.0095: real time      1.0123
    EDDIAG:  cpu time      0.7484: real time      0.7531
  RMM-DIIS:  cpu time      2.2201: real time      2.2356
    ORTHCH:  cpu time      0.1616: real time      0.1626
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.2898: real time      4.3213

 eigenvalue-minimisations  :  2019
 total energy-change (2. order) :-0.1918197E-04  (-0.2577745E-04)
 number of electron    1199.9999955 magnetization      -0.0000000
 augmentation part      -31.8367799 magnetization       0.0000005

  free energy =  -0.181186827271E+04  energy without entropy=  -0.181186827270E+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   1.391   0.376   2.773
    4        1.007   1.401   0.381   2.790
    5        1.006   1.391   0.376   2.774
    6        1.007   1.395   0.378   2.780
    7        1.007   1.397   0.379   2.783
    8        1.007   1.394   0.377   2.777
    9        1.006   1.392   0.376   2.774
   10        1.008   1.399   0.380   2.787
   11        1.004   1.381   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   1.387   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   1.396   0.378   2.781
   19        1.044   1.406   0.397   2.847
   20        1.001   1.375   0.377   2.753
   21        1.005   1.380   0.372   2.756
   22        1.018   1.361   0.370   2.748
   23        1.021   1.412   0.388   2.820
   24        1.002   1.367   0.366   2.735
   25        1.011   1.414   0.388   2.813
   26        1.002   1.323   0.353   2.678
   27        1.007   1.393   0.377   2.776
   28        1.009   1.403   0.382   2.793
   29        1.005   1.380   0.371   2.756
   30        1.005   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.797
   32        1.007   1.395   0.378   2.779
   33        1.006   1.391   0.376   2.773
   34        1.038   1.421   0.424   2.883
   35        0.996   1.350   0.364   2.710
   36        1.009   1.402   0.380   2.791
   37        1.036   1.352   0.375   2.762
   38        1.026   1.414   0.388   2.828
   39        1.002   1.370   0.368   2.741
   40        1.012   1.413   0.386   2.811
   41        1.009   1.378   0.369   2.755
   42        1.007   1.397   0.379   2.782
   43        1.011   1.408   0.384   2.803
   44        1.006   1.391   0.376   2.774
   45        1.005   1.387   0.374   2.767
   46        1.004   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.769
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.771
   52        1.009   1.398   0.386   2.793
   53        1.007   1.399   0.380   2.787
   54        1.007   1.394   0.377   2.778
   55        1.008   1.395   0.380   2.783
   56        1.001   1.319   0.352   2.672
   57        1.007   1.393   0.377   2.777
   58        1.006   1.390   0.376   2.772
   59        1.006   1.388   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   0.376   2.771
   63        1.005   1.386   0.374   2.765
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.772
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.379   2.781
   68        1.006   1.392   0.377   2.775
   69        1.005   1.388   0.375   2.769
   70        1.010   1.406   0.382   2.798
   71        1.005   1.384   0.373   2.761
   72        1.005   1.386   0.374   2.766
   73        1.007   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.752
   75        1.005   1.386   0.374   2.765
   76        1.003   1.378   0.371   2.752
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.774
   79        1.007   1.400   0.381   2.789
   80        1.006   1.404   0.384   2.795
   81        1.005   1.385   0.373   2.763
   82        1.005   1.384   0.374   2.764
   83        0.999   1.347   0.358   2.704
   84        1.009   1.402   0.381   2.792
   85        1.006   1.393   0.377   2.776
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.371   2.755
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.391   0.376   2.772
   92        1.008   1.401   0.381   2.791
   93        1.006   1.392   0.377   2.774
   94        1.013   1.409   0.391   2.813
   95        1.011   1.407   0.393   2.811
   96        1.004   1.378   0.371   2.753
   97        1.001   1.315   0.352   2.667
   98        1.004   1.265   0.385   2.654
   99        1.003   1.379   0.373   2.756
  100        1.006   1.389   0.377   2.772
  101        1.018   1.394   0.383   2.794
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.377   2.777
  104        1.009   1.404   0.382   2.795
  105        1.005   1.382   0.372   2.760
  106        1.004   1.380   0.372   2.756
  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        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.374   2.763
  112        1.006   1.380   0.380   2.765
  113        1.008   1.360   0.373   2.741
  114        1.008   1.397   0.379   2.784
  115        1.004   1.381   0.373   2.759
  116        1.017   1.394   0.386   2.797
  117        1.007   1.402   0.381   2.791
  118        1.006   1.392   0.377   2.775
  119        1.008   1.394   0.377   2.778
  120        1.006   1.387   0.374   2.767
  121        1.005   1.387   0.374   2.766
  122        1.006   1.389   0.375   2.770
  123        1.005   1.387   0.374   2.766
  124        1.004   1.381   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   0.375   2.768
  128        1.004   1.379   0.372   2.755
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.765
  131        1.008   1.401   0.382   2.791
  132        1.005   1.381   0.372   2.757
  133        1.006   1.393   0.377   2.776
  134        1.009   1.405   0.383   2.796
  135        1.005   1.381   0.372   2.757
  136        1.005   1.388   0.375   2.768
  137        1.008   1.404   0.381   2.794
  138        1.005   1.386   0.374   2.765
  139        1.006   1.389   0.375   2.770
  140        1.005   1.385   0.374   2.764
  141        1.006   1.388   0.375   2.769
  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   2.770
  146        1.008   1.400   0.380   2.787
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.006   1.396   0.379   2.781
  150        1.005   1.387   0.374   2.767
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.695
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.688
  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   3.691
  161        1.239   2.455   0.000   3.694
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.454   0.000   3.694
  167        1.239   2.457   0.000   3.696
  168        1.240   2.451   0.000   3.690
  169        1.242   2.441   0.000   3.683
  170        1.247   2.458   0.000   3.705
  171        1.240   2.447   0.000   3.687
  172        1.241   2.442   0.000   3.683
  173        1.255   2.402   0.000   3.657
  174        1.241   2.465   0.000   3.706
  175        1.239   2.453   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   2.452   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        1.244   2.440   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   2.440   0.000   3.685
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   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   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.448   0.000   3.687
  204        1.240   2.453   0.000   3.692
  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   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.693
  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   3.691
  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   2.457   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   3.693
  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   2.448   0.000   3.688
  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   2.422   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   3.698
  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   3.685
  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   3.692
  258        1.239   2.452   0.000   3.692
  259        1.246   2.436   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   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.448   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   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   2.454   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.185 575.609  56.514 969.308



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
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    8        0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000  -0.000  -0.000  -0.000
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   20        0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
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   42       -0.000  -0.000  -0.000  -0.000
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   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
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   47        0.000   0.000  -0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
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   55       -0.000  -0.000  -0.000  -0.000
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   57        0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000   0.000   0.000
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   66       -0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
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   72       -0.000   0.000  -0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
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  111       -0.000  -0.000  -0.000  -0.000
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  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
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  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000   0.000   0.000
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  202       -0.000  -0.000   0.000  -0.000
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  214        0.000   0.000   0.000   0.000
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  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250        0.000  -0.000   0.000   0.000
  251        0.000  -0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1355: real time      0.1363
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.8134: real time      1.8242
    FORCOR:  cpu time      1.2002: real time      1.2037
    FORHAR:  cpu time      0.0700: real time      0.0702
    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  =     -1811.86827271 eV

  energy  without entropy=    -1811.86827270  energy(sigma->0) =    -1811.86827270
 
 d Force = 0.2108550E-04[-0.374E-05, 0.459E-04]  d Energy = 0.3669837E-04-0.156E-04
 d Force = 0.1771367E-02[ 0.172E-02, 0.182E-02]  d Ewald  = 0.1770336E-02 0.103E-05


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


    POTLOK:  cpu time      1.1453: real time      1.1489


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.058728    0.013219
  FORCE total and by dimension    0.228966    0.057138
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0623: real time      0.0676
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135879.36 KBytes
  max/ min on nodes  :       6985.99       4309.55

    ORTHCH:  cpu time      0.7172: real time      0.7215
     LOOP+:  cpu time     17.8350: real time     17.9604


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1486: real time      0.1498
    SETDIJ:  cpu time      1.0023: real time      1.0047
     EDDAV:  cpu time      6.0942: real time      6.1389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1382: real time      0.1389
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.3868: real time      7.4358

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.2098704E-03  (-0.1075257E+00)
 number of electron    1199.9999956 magnetization      -0.0000000
 augmentation part      -31.8365025 magnetization      -0.0000023

  free energy =  -0.181186804366E+04  energy without entropy=  -0.181186804365E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1485: real time      0.1495
    SETDIJ:  cpu time      1.0049: real time      1.0075
    EDDIAG:  cpu time      0.7557: real time      0.7606
  RMM-DIIS:  cpu time      3.4674: real time      3.4940
    ORTHCH:  cpu time      0.1664: real time      0.1673
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1369: real time      0.1376
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6843: real time      5.7208

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1316391E-02  (-0.1658357E-02)
 number of electron    1199.9999956 magnetization      -0.0000000
 augmentation part      -31.8363683 magnetization      -0.0000008

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

  free energy =  -0.181186936005E+04  energy without entropy=  -0.181186936004E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1494
    SETDIJ:  cpu time      1.0035: real time      1.0060
    EDDIAG:  cpu time      0.7752: real time      0.7799
  RMM-DIIS:  cpu time      3.3262: real time      3.3558
    ORTHCH:  cpu time      0.1636: real time      0.1645
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1351: real time      0.1358
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5558: real time      5.5952

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1203679E-03  (-0.2319830E-03)
 number of electron    1199.9999956 magnetization      -0.0000000
 augmentation part      -31.8362103 magnetization      -0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2327
  1.2327  1.2327

  free energy =  -0.181186948042E+04  energy without entropy=  -0.181186948041E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1483: real time      0.1492
    SETDIJ:  cpu time      1.0117: real time      1.0143
    EDDIAG:  cpu time      0.8172: real time      0.8229
  RMM-DIIS:  cpu time      2.4189: real time      2.4393
    ORTHCH:  cpu time      0.1644: real time      0.1654
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5615: real time      4.5921

 eigenvalue-minimisations  :  2213
 total energy-change (2. order) : 0.5530379E-04  (-0.3173682E-04)
 number of electron    1199.9999956 magnetization      -0.0000000
 augmentation part      -31.8362103 magnetization      -0.0000004

  free energy =  -0.181186942511E+04  energy without entropy=  -0.181186942510E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.007   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   0.377   2.775
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.759
   12        1.005   1.387   0.374   2.766
   13        1.009   1.401   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.766
   18        1.007   1.396   0.379   2.782
   19        1.044   1.406   0.397   2.848
   20        1.001   1.374   0.377   2.752
   21        1.005   1.381   0.372   2.758
   22        1.017   1.360   0.369   2.747
   23        1.021   1.412   0.388   2.821
   24        1.002   1.368   0.367   2.736
   25        1.011   1.414   0.388   2.813
   26        1.002   1.323   0.353   2.678
   27        1.007   1.393   0.377   2.777
   28        1.009   1.403   0.382   2.794
   29        1.005   1.380   0.371   2.756
   30        1.005   1.387   0.374   2.767
   31        1.012   1.399   0.387   2.798
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.773
   34        1.039   1.422   0.424   2.886
   35        0.997   1.350   0.364   2.711
   36        1.009   1.403   0.380   2.792
   37        1.036   1.352   0.375   2.763
   38        1.026   1.413   0.388   2.827
   39        1.002   1.371   0.368   2.741
   40        1.012   1.413   0.387   2.811
   41        1.009   1.378   0.370   2.757
   42        1.007   1.396   0.379   2.782
   43        1.011   1.408   0.383   2.802
   44        1.006   1.391   0.376   2.773
   45        1.005   1.387   0.374   2.766
   46        1.005   1.383   0.373   2.761
   47        1.005   1.389   0.375   2.770
   48        1.005   1.386   0.374   2.764
   49        1.013   1.403   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.771
   52        1.009   1.397   0.386   2.793
   53        1.007   1.399   0.380   2.787
   54        1.007   1.394   0.378   2.779
   55        1.008   1.396   0.381   2.785
   56        1.001   1.320   0.352   2.673
   57        1.006   1.392   0.376   2.775
   58        1.006   1.391   0.377   2.774
   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   2.772
   63        1.005   1.386   0.374   2.765
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.771
   66        1.005   1.385   0.373   2.764
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.777
   69        1.005   1.388   0.375   2.768
   70        1.010   1.406   0.382   2.797
   71        1.005   1.384   0.373   2.762
   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   2.753
   75        1.005   1.386   0.374   2.766
   76        1.004   1.379   0.371   2.754
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.401   0.382   2.790
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.762
   82        1.005   1.384   0.374   2.763
   83        0.999   1.348   0.358   2.705
   84        1.008   1.401   0.381   2.790
   85        1.006   1.393   0.377   2.777
   86        1.008   1.399   0.380   2.787
   87        1.004   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.376   2.771
   92        1.008   1.402   0.381   2.791
   93        1.006   1.391   0.376   2.774
   94        1.013   1.409   0.391   2.814
   95        1.011   1.404   0.392   2.808
   96        1.004   1.379   0.371   2.753
   97        1.001   1.316   0.352   2.669
   98        1.004   1.265   0.385   2.655
   99        1.003   1.378   0.373   2.754
  100        1.006   1.389   0.377   2.772
  101        1.018   1.394   0.383   2.795
  102        1.007   1.400   0.380   2.787
  103        1.007   1.394   0.377   2.777
  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   1.390   0.376   2.771
  109        1.011   1.394   0.384   2.789
  110        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.373   2.763
  112        1.006   1.378   0.379   2.763
  113        1.008   1.360   0.373   2.741
  114        1.008   1.397   0.379   2.784
  115        1.005   1.382   0.373   2.760
  116        1.018   1.394   0.386   2.798
  117        1.007   1.402   0.381   2.791
  118        1.006   1.392   0.377   2.775
  119        1.008   1.394   0.377   2.779
  120        1.006   1.387   0.374   2.767
  121        1.005   1.387   0.374   2.766
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.767
  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   2.768
  127        1.005   1.388   0.374   2.767
  128        1.004   1.378   0.372   2.754
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.765
  131        1.008   1.400   0.381   2.790
  132        1.005   1.381   0.372   2.758
  133        1.006   1.393   0.377   2.776
  134        1.009   1.405   0.383   2.796
  135        1.005   1.381   0.372   2.757
  136        1.005   1.388   0.375   2.769
  137        1.009   1.405   0.382   2.795
  138        1.005   1.385   0.374   2.764
  139        1.005   1.388   0.375   2.769
  140        1.005   1.384   0.373   2.762
  141        1.006   1.387   0.374   2.767
  142        1.005   1.386   0.374   2.766
  143        1.004   1.381   0.372   2.757
  144        1.006   1.390   0.375   2.771
  145        1.006   1.390   0.375   2.771
  146        1.008   1.400   0.380   2.787
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.006   1.396   0.379   2.781
  150        1.005   1.388   0.375   2.767
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.689
  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   2.441   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   2.464   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  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   3.691
  183        1.240   2.453   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.439   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.404   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   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   2.452   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   3.691
  206        1.243   2.460   0.000   3.703
  207        1.240   2.442   0.000   3.682
  208        1.239   2.452   0.000   3.691
  209        1.240   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   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   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  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   3.694
  235        1.239   2.457   0.000   3.696
  236        1.240   2.448   0.000   3.688
  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   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.454   0.000   3.693
  250        1.241   2.457   0.000   3.698
  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   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.436   0.000   3.681
  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   3.696
  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   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   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   3.685
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.239   2.456   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.453   0.000   3.693
  294        1.239   2.451   0.000   3.691
  295        1.239   2.454   0.000   3.694
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.690
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.185 575.613  56.515 969.314



 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      0.0570: real time      0.0571
    FORNL :  cpu time      1.8145: real time      1.8338
    FORCOR:  cpu time      1.2082: real time      1.2116
    FORHAR:  cpu time      0.0704: real time      0.0706
    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  =     -1811.86942511 eV

  energy  without entropy=    -1811.86942510  energy(sigma->0) =    -1811.86942511
 
 d Force = 0.1237885E-02[-0.778E-03, 0.325E-02]  d Energy = 0.1152403E-02 0.855E-04
 d Force =-0.3884345E-01[-0.434E-01,-0.343E-01]  d Ewald  =-0.3884171E-01-0.174E-05


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


    POTLOK:  cpu time      1.1537: real time      1.1575


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.068719    0.011581
  FORCE total and by dimension    0.200596    0.063173
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.001152  1 .order   -0.001238   -0.003254    0.000778
  (g-gl).g = 0.254E-02      g.g   = 0.253E-02  gl.gl    = 0.395E-02
 g(Force)  = 0.253E-02   g(Stress)= 0.000E+00 ortho     = 0.313E-04
 gamma     =   0.64327
 trial     =   1.27645
 opt step  =   1.03010  (harmonic =   1.03010) maximal distance =0.00217498
 next E    = -1811.869586   (d E  =  -0.00131)


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


    WAVPRE:  cpu time      0.0608: real time      0.0678
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135878.60 KBytes
  max/ min on nodes  :       6986.03       4310.23

    ORTHCH:  cpu time      0.7183: real time      0.7229
     LOOP+:  cpu time     28.4661: real time     28.6653


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1480: real time      0.1492
    SETDIJ:  cpu time      1.0148: real time      1.0173
     EDDAV:  cpu time      6.5090: real time      6.5577
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1409: real time      0.1416
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.8167: real time      7.8699

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.1654728E-04  (-0.4152258E-02)
 number of electron    1199.9999956 magnetization      -0.0000000
 augmentation part      -31.8362433 magnetization       0.0000003

  free energy =  -0.181186946387E+04  energy without entropy=  -0.181186946386E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1510: real time      0.1519
    SETDIJ:  cpu time      1.0002: real time      1.0027
    EDDIAG:  cpu time      0.7699: real time      0.7746
  RMM-DIIS:  cpu time      2.6374: real time      2.6556
    ORTHCH:  cpu time      0.1596: real time      0.1605
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7191: real time      4.7463

 eigenvalue-minimisations  :  2439
 total energy-change (2. order) :-0.5083637E-04  (-0.6639576E-04)
 number of electron    1199.9999956 magnetization      -0.0000000
 augmentation part      -31.8362433 magnetization       0.0000003

  free energy =  -0.181186951470E+04  energy without entropy=  -0.181186951470E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.007   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   0.377   2.775
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.759
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.766
   18        1.007   1.396   0.379   2.782
   19        1.044   1.406   0.397   2.847
   20        1.001   1.375   0.377   2.752
   21        1.005   1.381   0.372   2.758
   22        1.017   1.360   0.370   2.747
   23        1.021   1.412   0.388   2.821
   24        1.002   1.367   0.367   2.736
   25        1.011   1.414   0.388   2.813
   26        1.002   1.323   0.353   2.678
   27        1.007   1.393   0.377   2.777
   28        1.009   1.403   0.382   2.794
   29        1.005   1.380   0.371   2.756
   30        1.005   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.798
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.773
   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   1.352   0.375   2.763
   38        1.026   1.414   0.388   2.828
   39        1.002   1.371   0.368   2.741
   40        1.012   1.413   0.387   2.811
   41        1.009   1.378   0.370   2.756
   42        1.007   1.396   0.379   2.782
   43        1.011   1.408   0.383   2.802
   44        1.006   1.391   0.376   2.774
   45        1.005   1.387   0.374   2.766
   46        1.005   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.770
   48        1.005   1.386   0.374   2.764
   49        1.013   1.403   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.771
   52        1.009   1.398   0.386   2.793
   53        1.007   1.399   0.380   2.787
   54        1.007   1.394   0.377   2.778
   55        1.008   1.396   0.380   2.785
   56        1.001   1.320   0.352   2.673
   57        1.007   1.392   0.377   2.775
   58        1.006   1.391   0.377   2.773
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.766
   61        1.005   1.388   0.375   2.769
   62        1.006   1.390   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.772
   66        1.005   1.386   0.374   2.764
   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   2.797
   71        1.005   1.384   0.373   2.762
   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   2.753
   75        1.005   1.386   0.374   2.766
   76        1.003   1.379   0.371   2.754
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.401   0.382   2.790
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.762
   82        1.005   1.384   0.374   2.763
   83        0.999   1.348   0.358   2.705
   84        1.008   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   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.376   2.771
   92        1.008   1.402   0.381   2.791
   93        1.006   1.391   0.376   2.774
   94        1.013   1.409   0.391   2.814
   95        1.011   1.405   0.392   2.809
   96        1.004   1.379   0.371   2.753
   97        1.001   1.315   0.352   2.669
   98        1.004   1.265   0.385   2.655
   99        1.003   1.378   0.373   2.754
  100        1.006   1.389   0.377   2.772
  101        1.018   1.394   0.383   2.795
  102        1.007   1.400   0.380   2.787
  103        1.007   1.394   0.377   2.778
  104        1.009   1.404   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   1.390   0.376   2.771
  109        1.011   1.394   0.384   2.789
  110        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.374   2.763
  112        1.006   1.379   0.379   2.764
  113        1.008   1.360   0.373   2.741
  114        1.008   1.397   0.379   2.784
  115        1.005   1.382   0.373   2.760
  116        1.018   1.394   0.386   2.798
  117        1.007   1.402   0.381   2.791
  118        1.006   1.392   0.377   2.775
  119        1.008   1.394   0.377   2.779
  120        1.006   1.387   0.374   2.767
  121        1.005   1.387   0.374   2.766
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.767
  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   2.768
  127        1.005   1.388   0.374   2.767
  128        1.004   1.378   0.372   2.754
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.765
  131        1.008   1.400   0.381   2.790
  132        1.005   1.381   0.372   2.758
  133        1.006   1.393   0.377   2.776
  134        1.009   1.405   0.383   2.796
  135        1.005   1.381   0.372   2.757
  136        1.005   1.388   0.375   2.768
  137        1.008   1.404   0.382   2.795
  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   2.763
  141        1.006   1.388   0.374   2.768
  142        1.005   1.386   0.374   2.766
  143        1.004   1.380   0.372   2.756
  144        1.006   1.390   0.375   2.771
  145        1.006   1.390   0.375   2.771
  146        1.008   1.400   0.380   2.787
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.006   1.396   0.379   2.781
  150        1.005   1.388   0.375   2.767
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.689
  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   2.441   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   2.464   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  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   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   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   2.452   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   3.691
  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   3.691
  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   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  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   3.694
  235        1.239   2.457   0.000   3.696
  236        1.240   2.448   0.000   3.688
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.259   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.454   0.000   3.693
  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   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.436   0.000   3.681
  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   3.696
  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   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.453   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   2.453   0.000   3.693
  294        1.239   2.451   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   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.185 575.613  56.515 969.313



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1304: real time      0.1312
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8045: real time      1.8149
    FORCOR:  cpu time      1.2167: real time      1.2199
    FORHAR:  cpu time      0.0710: real time      0.0713
    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  =     -1811.86951470 eV

  energy  without entropy=    -1811.86951470  energy(sigma->0) =    -1811.86951470
 
 d Force = 0.5918219E-04[-0.318E-04, 0.150E-03]  d Energy = 0.8959288E-04-0.304E-04
 d Force = 0.8200480E-02[ 0.803E-02, 0.837E-02]  d Ewald  = 0.8199343E-02 0.114E-05


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


    POTLOK:  cpu time      1.1574: real time      1.1607


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.046159    0.009562
  FORCE total and by dimension    0.165611    0.041710
  Stress total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     17.0037: real time     17.1469
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.375   2.772
    2        1.004   1.380   0.371   2.755
    3        1.006   1.391   0.376   2.774
    4        1.007   1.400   0.381   2.788
    5        1.007   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   0.377   2.775
   10        1.008   1.399   0.380   2.786
   11        1.005   1.382   0.372   2.759
   12        1.005   1.386   0.374   2.765
   13        1.009   1.401   0.380   2.791
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.012   1.406   0.389   2.807
   17        1.005   1.386   0.374   2.766
   18        1.007   1.396   0.379   2.782
   19        1.044   1.406   0.397   2.847
   20        1.001   1.375   0.377   2.752
   21        1.005   1.381   0.372   2.758
   22        1.017   1.360   0.370   2.747
   23        1.021   1.412   0.388   2.821
   24        1.002   1.367   0.367   2.736
   25        1.011   1.414   0.388   2.813
   26        1.002   1.323   0.353   2.678
   27        1.007   1.393   0.377   2.777
   28        1.009   1.403   0.382   2.794
   29        1.005   1.380   0.371   2.756
   30        1.005   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.798
   32        1.007   1.394   0.378   2.779
   33        1.006   1.391   0.376   2.773
   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   1.352   0.375   2.763
   38        1.026   1.414   0.388   2.828
   39        1.002   1.371   0.368   2.741
   40        1.012   1.413   0.387   2.811
   41        1.009   1.378   0.370   2.756
   42        1.007   1.396   0.379   2.782
   43        1.011   1.408   0.383   2.802
   44        1.006   1.391   0.376   2.774
   45        1.005   1.387   0.374   2.766
   46        1.005   1.383   0.373   2.760
   47        1.005   1.389   0.375   2.770
   48        1.005   1.386   0.374   2.764
   49        1.013   1.403   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.771
   52        1.009   1.398   0.386   2.793
   53        1.007   1.399   0.380   2.787
   54        1.007   1.394   0.377   2.778
   55        1.008   1.396   0.380   2.785
   56        1.001   1.320   0.352   2.673
   57        1.007   1.392   0.377   2.775
   58        1.006   1.391   0.377   2.773
   59        1.006   1.389   0.375   2.770
   60        1.005   1.387   0.374   2.766
   61        1.005   1.388   0.375   2.769
   62        1.006   1.390   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.011   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.772
   66        1.005   1.386   0.374   2.764
   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   2.797
   71        1.005   1.384   0.373   2.762
   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   2.753
   75        1.005   1.386   0.374   2.766
   76        1.003   1.379   0.371   2.754
   77        1.005   1.390   0.376   2.772
   78        1.006   1.391   0.376   2.773
   79        1.007   1.401   0.382   2.790
   80        1.006   1.404   0.384   2.794
   81        1.005   1.384   0.373   2.762
   82        1.005   1.384   0.374   2.763
   83        0.999   1.348   0.358   2.705
   84        1.008   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   1.379   0.371   2.754
   88        1.005   1.388   0.375   2.768
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.376   2.771
   92        1.008   1.402   0.381   2.791
   93        1.006   1.391   0.376   2.774
   94        1.013   1.409   0.391   2.814
   95        1.011   1.405   0.392   2.809
   96        1.004   1.379   0.371   2.753
   97        1.001   1.315   0.352   2.669
   98        1.004   1.265   0.385   2.655
   99        1.003   1.378   0.373   2.754
  100        1.006   1.389   0.377   2.772
  101        1.018   1.394   0.383   2.795
  102        1.007   1.400   0.380   2.787
  103        1.007   1.394   0.377   2.778
  104        1.009   1.404   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   1.390   0.376   2.771
  109        1.011   1.394   0.384   2.789
  110        1.005   1.383   0.382   2.769
  111        1.005   1.385   0.374   2.763
  112        1.006   1.379   0.379   2.764
  113        1.008   1.360   0.373   2.741
  114        1.008   1.397   0.379   2.784
  115        1.005   1.382   0.373   2.760
  116        1.018   1.394   0.386   2.798
  117        1.007   1.402   0.381   2.791
  118        1.006   1.392   0.377   2.775
  119        1.008   1.394   0.377   2.779
  120        1.006   1.387   0.374   2.767
  121        1.005   1.387   0.374   2.766
  122        1.006   1.388   0.375   2.769
  123        1.005   1.387   0.374   2.767
  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   2.768
  127        1.005   1.388   0.374   2.767
  128        1.004   1.378   0.372   2.754
  129        1.007   1.395   0.378   2.780
  130        1.005   1.386   0.374   2.765
  131        1.008   1.400   0.381   2.790
  132        1.005   1.381   0.372   2.758
  133        1.006   1.393   0.377   2.776
  134        1.009   1.405   0.383   2.796
  135        1.005   1.381   0.372   2.757
  136        1.005   1.388   0.375   2.768
  137        1.008   1.404   0.382   2.795
  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   2.763
  141        1.006   1.388   0.374   2.768
  142        1.005   1.386   0.374   2.766
  143        1.004   1.380   0.372   2.756
  144        1.006   1.390   0.375   2.771
  145        1.006   1.390   0.375   2.771
  146        1.008   1.400   0.380   2.787
  147        1.005   1.384   0.373   2.762
  148        1.005   1.386   0.374   2.765
  149        1.006   1.396   0.379   2.781
  150        1.005   1.388   0.375   2.767
  151        1.239   2.453   0.000   3.693
  152        1.239   2.455   0.000   3.694
  153        1.239   2.449   0.000   3.689
  154        1.239   2.456   0.000   3.695
  155        1.239   2.449   0.000   3.689
  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   2.441   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   2.464   0.000   3.706
  175        1.239   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  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   3.691
  183        1.240   2.452   0.000   3.692
  184        1.239   2.455   0.000   3.694
  185        1.244   2.440   0.000   3.684
  186        1.240   2.441   0.000   3.682
  187        1.242   2.440   0.000   3.682
  188        1.257   2.405   0.000   3.661
  189        1.241   2.466   0.000   3.707
  190        1.239   2.454   0.000   3.694
  191        1.245   2.439   0.000   3.684
  192        1.240   2.447   0.000   3.686
  193        1.239   2.451   0.000   3.690
  194        1.240   2.452   0.000   3.692
  195        1.239   2.451   0.000   3.691
  196        1.239   2.449   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   2.452   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   3.691
  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   3.691
  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   3.692
  224        1.239   2.457   0.000   3.696
  225        1.239   2.450   0.000   3.690
  226        1.242   2.447   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.453   0.000   3.692
  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   3.694
  235        1.239   2.457   0.000   3.696
  236        1.240   2.448   0.000   3.688
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.457   0.000   3.696
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.259   2.422   0.000   3.681
  245        1.243   2.446   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.251   2.409   0.000   3.660
  248        1.247   2.452   0.000   3.699
  249        1.240   2.454   0.000   3.693
  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   2.445   0.000   3.685
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.452   0.000   3.691
  258        1.239   2.452   0.000   3.691
  259        1.246   2.436   0.000   3.681
  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   3.696
  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   3.654
  267        1.239   2.453   0.000   3.693
  268        1.240   2.459   0.000   3.699
  269        1.240   2.452   0.000   3.692
  270        1.239   2.451   0.000   3.690
  271        1.240   2.452   0.000   3.692
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.452   0.000   3.692
  279        1.239   2.453   0.000   3.692
  280        1.242   2.452   0.000   3.694
  281        1.240   2.448   0.000   3.688
  282        1.239   2.450   0.000   3.689
  283        1.239   2.457   0.000   3.696
  284        1.240   2.444   0.000   3.685
  285        1.239   2.449   0.000   3.688
  286        1.239   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.456   0.000   3.695
  290        1.239   2.453   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   2.453   0.000   3.693
  294        1.239   2.451   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   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.185 575.613  56.515 969.313



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000   0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76        0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000  -0.000
  128       -0.000  -0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000  -0.000
  140        0.000  -0.000   0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000  -0.000   0.000  -0.000
  173        0.000  -0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000  -0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000   0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -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    68891. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7571. 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):     1282.228
                            User time (sec):     1274.564
                          System time (sec):        7.664
                         Elapsed time (sec):     1296.404
  
                   Maximum memory used (kb):      479312.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       389753
                          Major page faults:          157
                 Voluntary context switches:        13245
