 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.26  22:10:08
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=  24 cores,    4 groups


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


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

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

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

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

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.072  0.135  0.325- 229 1.91 286 1.93 152 2.01 226 2.03  76 3.06  79 3.08  73 3.11  80 3.19
                            16 3.19  19 3.22 137 3.23 136 3.23  61 3.24   4 3.25  13 3.29  77 3.35
   2  0.066  0.130  0.655- 230 1.90 287 1.96 227 1.97 153 2.05  77 3.08   5 3.09 137 3.12  80 3.17
                            17 3.18  14 3.18  20 3.24  74 3.26  62 3.28  81 3.30 138 3.33  78 3.36
   3  0.065  0.134  0.994- 228 1.93 231 1.99 288 2.02 151 2.03  78 3.02   6 3.14 136 3.15  81 3.19
                            75 3.21 138 3.22  63 3.23  15 3.23  21 3.23  18 3.24  79 3.29
   4  0.069  0.335  0.338- 289 1.95 155 1.95 232 1.97 229 1.98  80 3.07  83 3.09 139 3.12  19 3.12
                            22 3.15  61 3.23   7 3.24 140 3.25   1 3.25  79 3.26  82 3.29  64 3.32
   5  0.077  0.327  0.664- 230 1.91 156 1.96 233 1.97 290 2.01  23 2.97  81 3.04   2 3.09  20 3.12
                            83 3.15  80 3.20  62 3.20 140 3.24 141 3.31  84 3.35
   6  0.075  0.334  0.005- 154 1.96 291 1.98 231 1.99 234 2.00  21 3.06  79 3.10   3 3.14 141 3.17
                            24 3.20  82 3.20  66 3.24  84 3.28  81 3.29   9 3.32  63 3.32 139 3.35
   7  0.063  0.533  0.341- 158 1.90 292 1.98 235 1.99 232 2.06  86 3.06  10 3.14  22 3.15 143 3.21
                            83 3.21   4 3.24  67 3.25  64 3.29  82 3.30 142 3.32  85 3.33
   8  0.070  0.536  0.670- 293 1.97 159 1.97 236 1.97 233 2.02  26 3.13  84 3.15  65 3.17  11 3.20
                            86 3.20  87 3.21 144 3.21  23 3.22  83 3.28  68 3.34 143 3.35
   9  0.067  0.536  0.999- 294 1.93 237 1.94 157 1.98 234 2.00  27 3.02 144 3.08  85 3.15  84 3.16
                            87 3.20  66 3.23  82 3.24  12 3.24  69 3.26 142 3.28   6 3.32  24 3.36
  10  0.073  0.732  0.325- 235 1.89 238 2.00 295 2.05 161 2.07  85 3.05   7 3.14 145 3.14  88 3.15
                            25 3.23  13 3.24  86 3.24  70 3.24
  11  0.069  0.734  0.656- 239 1.93 236 1.95 296 1.97 162 2.05 146 3.05  86 3.06  89 3.08   8 3.20
                            14 3.23 147 3.24  26 3.26  29 3.29  71 3.33  87 3.35
  12  0.056  0.732  0.002- 240 1.96 297 1.99 160 1.99 237 2.01  72 3.14 145 3.15  15 3.18  85 3.20
                            88 3.23  69 3.24   9 3.24 147 3.26  87 3.26  30 3.27  90 3.28  27 3.34
  13  0.077  0.934  0.345- 164 1.88 226 1.94 238 1.98 298 2.08  89 3.03  77 3.10 149 3.15  28 3.22
                            70 3.22  10 3.24  73 3.26  88 3.27   1 3.29  16 3.30  76 3.32 148 3.35
  14  0.062  0.931  0.670- 227 1.93 299 1.96 165 2.00 239 2.04 150 3.14   2 3.18 149 3.19  74 3.22
                            90 3.23  11 3.23  89 3.23  17 3.26  77 3.28  78 3.33  29 3.35  71 3.36
  15  0.066  0.934  0.004- 228 1.97 300 1.98 163 2.00 240 2.01  88 3.15  75 3.17  12 3.18 148 3.22
                             3 3.23  76 3.23  78 3.24  18 3.25  30 3.25 150 3.25  90 3.31  72 3.32
  16  0.275  0.145  0.334- 244 1.95 167 1.95 241 1.97 226 2.00  95 3.09  34 3.13  76 3.17  31 3.18
                             1 3.19  94 3.22  77 3.22  19 3.22  28 3.25  92 3.28  13 3.30  91 3.32
  17  0.264  0.134  0.674- 168 1.95 245 1.95 227 1.98 242 2.00  20 3.06  93 3.11  35 3.16   2 3.18
                            78 3.19  77 3.22  96 3.22  29 3.25  14 3.26  32 3.26  95 3.31  92 3.32
  18  0.267  0.137  0.001- 166 1.94 228 1.95 246 1.95 243 2.01  78 3.17  91 3.18  76 3.20  93 3.21
                            21 3.21  94 3.22  96 3.23   3 3.24  33 3.24  36 3.24  15 3.25  30 3.33
  19  0.266  0.340  0.328- 247 1.89 244 1.91 170 1.94 229 1.95  97 3.11  79 3.11  98 3.12   4 3.12
                            34 3.16  80 3.17  22 3.19   1 3.22  16 3.22  37 3.23  94 3.25  95 3.32
  20  0.271  0.327  0.663- 245 1.90 248 2.00 230 2.00 171 2.00  17 3.06  95 3.08  38 3.09   5 3.12
                            23 3.12  35 3.16  96 3.21   2 3.24  98 3.24  81 3.26  80 3.29  99 3.29
  21  0.266  0.335  0.000- 249 1.87 246 1.97 231 1.99 169 1.99   6 3.06  24 3.10  99 3.16  96 3.18
                            39 3.18  79 3.21  18 3.21   3 3.23  94 3.24  97 3.26  81 3.30  36 3.34
  22  0.260  0.535  0.335- 232 1.85 173 1.93 250 1.98 247 2.01   4 3.15  82 3.15   7 3.15  98 3.16
                           101 3.18  19 3.19  83 3.20  40 3.21  37 3.22  25 3.23  97 3.27 100 3.35
  23  0.258  0.514  0.672- 248 1.90 233 1.96 174 1.97 251 2.07   5 2.97  99 3.10  20 3.12  84 3.14
                            38 3.15   8 3.22  83 3.22  98 3.23 102 3.29  41 3.34 101 3.36
  24  0.274  0.532  0.001- 249 1.89 252 1.94 172 1.99 234 2.02  39 2.93  21 3.10  97 3.14  27 3.17
                            42 3.17  99 3.18   6 3.20 102 3.24  82 3.27  84 3.29 100 3.29   9 3.36
  25  0.280  0.745  0.331- 250 1.92 253 1.94 176 1.97 235 2.10  40 3.02 104 3.10 100 3.13  43 3.15
                           103 3.18  28 3.23  10 3.23  22 3.23 101 3.31
  26  0.268  0.728  0.670- 236 1.96 177 1.97 254 1.99 251 2.04   8 3.13 102 3.14  44 3.17 105 3.18
                            87 3.19 101 3.20  11 3.26 104 3.27  41 3.30  29 3.32  86 3.35
  27  0.258  0.721  0.000- 237 1.95 175 1.96 255 1.98 252 1.98   9 3.02  87 3.11 100 3.12  85 3.15
                            24 3.17 102 3.24  45 3.27 105 3.27  30 3.29 103 3.32  12 3.34
  28  0.283  0.947  0.335- 241 1.95 179 1.98 253 1.99 238 2.06  43 3.10  92 3.11  31 3.15 104 3.20
                            13 3.22 103 3.22  25 3.23  91 3.23  16 3.25  89 3.32  88 3.36
  29  0.273  0.937  0.664- 254 1.94 242 1.94 180 1.97 239 1.98  92 3.11  44 3.12  32 3.13  89 3.15
                           104 3.20  90 3.24  17 3.25 105 3.25  93 3.25  11 3.29  26 3.32  14 3.35
  30  0.265  0.929  0.008- 178 1.95 240 1.98 255 2.01 243 2.06 103 3.00  88 3.10  91 3.15  45 3.19
                            90 3.24  15 3.25  12 3.27  33 3.28 105 3.29  27 3.29  18 3.33
  31  0.473  0.147  0.321- 241 1.92 259 1.95 256 1.96 182 2.10 109 3.04  91 3.11  49 3.14  28 3.15
                            16 3.18  46 3.19 106 3.19 110 3.24  34 3.25  43 3.28
  32  0.467  0.133  0.664- 257 1.93 242 1.93 183 1.95 260 1.98  35 3.09 110 3.12  29 3.13  92 3.14
                           107 3.14 108 3.17  47 3.22 111 3.22  93 3.25  17 3.26  44 3.28  50 3.30
  33  0.467  0.134  0.990- 261 1.92 243 1.96 258 1.99 181 2.07 111 3.06  93 3.10 108 3.16  36 3.18
                            48 3.18  51 3.20  91 3.23  18 3.24 109 3.24  30 3.28 106 3.30  45 3.33
  34  0.464  0.344  0.330- 262 1.91 259 1.97 185 1.98 244 1.98  94 3.09  52 3.12 113 3.13  16 3.13
                            19 3.16 112 3.20  37 3.21  95 3.24  31 3.25 110 3.32  49 3.33
  35  0.466  0.324  0.666- 260 1.91 186 1.98 245 2.01 263 2.03 110 3.09  32 3.09  17 3.16  20 3.16
                            53 3.16  50 3.17 114 3.22  96 3.22  95 3.24  38 3.27 111 3.32 113 3.33
  36  0.472  0.334  0.992- 261 1.88 264 1.94 246 1.97 184 2.07 114 3.03  54 3.06  96 3.08  51 3.11
                            33 3.18 109 3.20  18 3.24 111 3.24  94 3.27  21 3.34
  37  0.464  0.543  0.333- 265 1.94 262 1.95 247 1.99 188 1.99 116 3.04  40 3.07 115 3.14  97 3.14
                            52 3.16 112 3.19  34 3.21  22 3.22  98 3.23 113 3.23  19 3.23  55 3.34
  38  0.458  0.523  0.666- 263 1.90 189 1.91 248 1.97 266 2.03  41 3.08  20 3.09  23 3.15 114 3.16
                           117 3.18  99 3.18  53 3.19 113 3.19  35 3.27  98 3.29  56 3.31
  39  0.459  0.538  0.002- 267 1.93 249 1.93 187 1.95 264 2.01  24 2.93  42 2.94  97 3.12 112 3.18
                            21 3.18  99 3.19  57 3.20  54 3.27 114 3.29 117 3.30 115 3.31
  40  0.461  0.733  0.336- 265 1.94 191 1.95 268 1.98 250 1.99  25 3.02  37 3.07 116 3.07 101 3.18
                           115 3.19 100 3.20  22 3.21 119 3.27 118 3.27  43 3.30  58 3.30
  41  0.468  0.719  0.665- 266 1.96 192 1.96 251 1.98 269 2.05 117 3.06  38 3.08 116 3.14 101 3.18
                            56 3.21 102 3.21 119 3.24  26 3.30 120 3.31  23 3.34  59 3.35
  42  0.473  0.727  0.998- 267 1.92 190 1.98 252 1.99 270 2.02  39 2.94  57 3.11  24 3.17 120 3.18
                           115 3.19 102 3.23  60 3.24 100 3.24 117 3.25  45 3.27
  43  0.474  0.943  0.334- 256 1.92 253 1.97 194 1.99 268 2.01  46 3.03  28 3.10  25 3.15 107 3.19
                           106 3.20 118 3.21  58 3.23 104 3.28  31 3.28  40 3.30 119 3.32 103 3.33
  44  0.462  0.927  0.661- 254 1.92 257 1.99 269 2.00 195 2.03 119 3.07  29 3.12 104 3.15  26 3.17
                           108 3.21  59 3.26 107 3.26  47 3.27  32 3.28 120 3.28 105 3.29
  45  0.461  0.924  0.997- 270 1.93 255 1.97 193 2.00 258 2.03 120 3.13 105 3.14 103 3.17  30 3.19
                           118 3.27  27 3.27 108 3.27  42 3.27 106 3.27  60 3.27  33 3.33
  46  0.662  0.131  0.336- 271 1.94 256 1.94 197 2.01 274 2.03  43 3.03 107 3.12 121 3.18  64 3.19
                            31 3.19  58 3.23 122 3.26 106 3.26 124 3.28 125 3.28  61 3.32  49 3.33
  47  0.665  0.130  0.664- 272 1.92 257 1.98 198 1.99 275 1.99 107 3.13 122 3.14 125 3.17  59 3.17
                            62 3.19  32 3.22 108 3.22 123 3.26  44 3.27  50 3.34  65 3.36
  48  0.666  0.138  0.005- 276 1.95 273 1.99 196 2.01 258 2.02 106 3.09  51 3.16  33 3.18  66 3.22
                           124 3.22 121 3.22  63 3.23 123 3.24  60 3.31 126 3.35
  49  0.669  0.341  0.329- 274 1.92 259 1.96 277 1.97 200 1.98  67 2.98 128 3.09 124 3.10 127 3.12
                            31 3.14  64 3.18 109 3.26  52 3.27  46 3.33  34 3.33
  50  0.670  0.340  0.670- 278 1.89 201 1.94 260 1.96 275 2.00  68 3.01 111 3.09  53 3.09 126 3.14
                            35 3.17 128 3.17 125 3.22 129 3.22  65 3.30  32 3.30  47 3.34
  51  0.665  0.333  0.999- 261 1.90 279 1.92 199 1.98 276 1.98 111 3.09  36 3.11 109 3.11  69 3.13
                            48 3.16 126 3.18  33 3.20  54 3.21 127 3.23 124 3.24 129 3.24  66 3.36
  52  0.658  0.538  0.332- 280 1.97 262 1.98 203 1.99 277 2.00 131 3.04 112 3.11  34 3.12  55 3.14
                            37 3.16 130 3.17 113 3.17 127 3.26  49 3.27 128 3.28  67 3.33  70 3.35
  53  0.657  0.525  0.671- 204 1.94 278 1.95 263 1.99 281 1.99  50 3.09  56 3.10 129 3.14  35 3.16
                            71 3.17  38 3.19 132 3.19 114 3.22  68 3.23 113 3.29 128 3.30 131 3.33
  54  0.657  0.528  0.994- 264 1.94 279 1.96 282 1.97 202 2.04 129 3.05  36 3.06  57 3.12 132 3.13
                           114 3.20  51 3.21 112 3.24  72 3.24  39 3.27 127 3.28  69 3.29
  55  0.679  0.742  0.332- 280 1.87 283 1.98 206 2.00 265 2.07 130 3.11 134 3.13  52 3.14 131 3.15
                            58 3.16 115 3.18  70 3.20  73 3.21 133 3.24 116 3.29  37 3.34
  56  0.669  0.723  0.657- 281 1.89 284 2.01 207 2.03 266 2.04  71 3.03 131 3.09  53 3.10 134 3.12
                            41 3.21  74 3.22 117 3.22 132 3.25 116 3.27 135 3.31  38 3.31
  57  0.666  0.727  0.993- 282 1.91 267 1.93 205 1.97 285 1.98 132 3.07  72 3.10  42 3.11  54 3.12
                           135 3.14 117 3.20  39 3.20  75 3.28 130 3.30  60 3.31 133 3.34 115 3.35
  58  0.670  0.934  0.328- 283 1.91 268 1.99 271 2.03 209 2.09 118 3.09 121 3.12  55 3.16 133 3.17
                            61 3.22  46 3.23  43 3.23  40 3.30  73 3.30 134 3.31 122 3.31
  59  0.667  0.935  0.677- 269 1.96 210 1.96 272 1.99 284 2.03 135 3.09 123 3.14 120 3.16  47 3.17
                            74 3.18  44 3.26 119 3.26 122 3.27  62 3.28  41 3.35
  60  0.669  0.933  0.999- 208 1.96 273 1.96 285 1.98 270 1.99 133 3.12  63 3.17 123 3.19  75 3.23
                           118 3.23  42 3.24 135 3.27 120 3.27  45 3.27  57 3.31  48 3.31 121 3.32
  61  0.870  0.133  0.338- 212 1.92 271 1.96 289 1.97 286 1.97 137 3.09 139 3.09  73 3.15 140 3.20
                            58 3.22  64 3.22   4 3.23 122 3.23 121 3.24   1 3.24  46 3.32
  62  0.868  0.141  0.663- 290 1.92 272 1.93 213 1.98 287 2.03 140 3.04 122 3.14  65 3.15 138 3.19
                            47 3.19   5 3.20  59 3.28   2 3.28 123 3.32 141 3.34  74 3.34
  63  0.864  0.132  0.002- 291 1.92 273 1.95 211 2.00 288 2.02 136 3.12  66 3.13 123 3.16  60 3.17
                           121 3.21 141 3.22   3 3.23  48 3.23 138 3.25  75 3.26   6 3.32 139 3.33
  64  0.860  0.328  0.326- 274 1.91 289 1.94 292 2.04 215 2.05 124 3.02 139 3.04 142 3.14  67 3.18
                            49 3.18  46 3.19  61 3.22   7 3.29 143 3.29 125 3.31   4 3.32
  65  0.874  0.339  0.666- 290 1.93 293 1.96 275 2.02 216 2.04 143 3.05 140 3.13  68 3.15  62 3.15
                             8 3.17 125 3.19 126 3.22  50 3.30 144 3.32 141 3.34  47 3.36
  66  0.872  0.331  0.008- 214 1.97 276 1.99 291 2.00 294 2.01  63 3.13 142 3.13 124 3.20  48 3.22
                           141 3.23   9 3.23   6 3.24  69 3.25 139 3.26 126 3.32 144 3.34  51 3.36
  67  0.857  0.524  0.333- 277 1.88 292 1.96 218 2.03 295 2.05  49 2.98 142 3.18  64 3.18 127 3.18
                           128 3.22 143 3.25   7 3.25 145 3.28  70 3.29 146 3.31  52 3.33
  68  0.858  0.526  0.663- 293 1.93 278 1.94 219 1.97 296 2.00  50 3.01  65 3.15 143 3.15  71 3.16
                           146 3.19 147 3.21  53 3.23 128 3.26 129 3.26   8 3.34 144 3.34
  69  0.860  0.526  0.004- 217 1.94 297 1.97 294 1.97 279 1.98  51 3.13 142 3.14 127 3.15 144 3.18
                           129 3.19  12 3.24  66 3.25   9 3.26  72 3.26 145 3.27  54 3.29
  70  0.874  0.736  0.338- 295 1.94 221 1.94 298 1.97 280 2.07 149 3.10 146 3.17 145 3.18 148 3.19
                            55 3.20  13 3.22 131 3.23 130 3.24  10 3.24  73 3.28  67 3.29  52 3.35
  71  0.856  0.721  0.664- 281 1.97 296 1.97 222 1.99 299 2.04  56 3.03 147 3.15  68 3.16  53 3.17
                           146 3.18 132 3.20 149 3.22 131 3.25  74 3.32  11 3.33  14 3.36
  72  0.860  0.729  0.004- 282 1.87 220 1.94 300 2.00 297 2.00  57 3.10 130 3.12  12 3.14 145 3.19
                            75 3.21  54 3.24 132 3.25  69 3.26 148 3.30  15 3.32 150 3.34
  73  0.878  0.942  0.332- 298 1.89 286 1.96 224 2.01 283 2.05 137 3.04 148 3.10   1 3.11  61 3.15
                            55 3.21 136 3.25  13 3.26  70 3.28 149 3.28  58 3.30 133 3.35 134 3.36
  74  0.862  0.930  0.668- 225 1.97 284 1.99 299 2.00 287 2.02 135 3.15  59 3.18 150 3.18 138 3.21
                           134 3.21  14 3.22  56 3.22   2 3.26 149 3.30  71 3.32  62 3.34 137 3.35
  75  0.868  0.932  0.994- 300 1.92 288 1.93 285 1.99 223 2.06 150 3.08  15 3.17 136 3.20  72 3.21
                             3 3.21 135 3.22 133 3.22  60 3.23 138 3.24  63 3.26  57 3.28 148 3.35
  76  0.142  0.069  0.171- 163 1.92 226 1.95 166 2.01 151 2.08   1 3.06  88 3.14  16 3.17  91 3.18
                            18 3.20  15 3.23  79 3.24 148 3.27  94 3.28 136 3.31  13 3.32
  77  0.141  0.069  0.501- 167 1.89 164 1.94 227 1.96 152 2.02   2 3.08  13 3.10  95 3.11  92 3.15
                            89 3.15  80 3.19  17 3.22  16 3.22 137 3.23  14 3.28 149 3.33   1 3.35
  78  0.132  0.074  0.839- 228 1.97 165 1.99 153 2.00 168 2.03   3 3.02  81 3.08  18 3.17  17 3.19
                           150 3.23 138 3.23  15 3.24  93 3.26  96 3.27  14 3.33   2 3.36
  79  0.134  0.266  0.168- 229 1.94 151 1.96 154 1.98 169 1.98   1 3.08   6 3.10  19 3.11 139 3.16
                           136 3.20  21 3.21  76 3.24   4 3.26  97 3.28  82 3.29   3 3.29  94 3.31
  80  0.134  0.263  0.492- 152 1.95 170 1.97 155 1.97 230 2.00   4 3.07  98 3.10  95 3.14  83 3.17
                            19 3.17   2 3.17 137 3.18  77 3.19   1 3.19   5 3.20  20 3.29 140 3.29
  81  0.131  0.264  0.828- 231 1.90 153 1.91 156 1.97 171 2.01   5 3.04 141 3.05  78 3.08 138 3.17
                             3 3.19  99 3.21  20 3.26  96 3.26   6 3.29  84 3.29  21 3.30   2 3.30
  82  0.135  0.471  0.168- 157 1.97 232 1.99 154 1.99 172 2.04  22 3.15  85 3.17   6 3.20   9 3.24
                            97 3.24  24 3.27 139 3.28 142 3.29   4 3.29  79 3.29   7 3.30 100 3.31
  83  0.130  0.458  0.502- 155 1.89 233 1.93 173 1.99 158 2.01  98 3.08   4 3.09   5 3.15 140 3.16
                            80 3.17  22 3.20   7 3.21  23 3.22 101 3.27   8 3.28  86 3.29 143 3.32
  84  0.131  0.469  0.835- 159 1.93 174 1.96 156 1.97 234 1.99 141 3.08 144 3.12  23 3.14   8 3.15
                             9 3.16  87 3.23 102 3.24   6 3.28  99 3.29  24 3.29  81 3.29   5 3.35
  85  0.127  0.664  0.164- 157 1.94 175 1.98 160 1.99 235 2.02  10 3.05   9 3.15  27 3.15  82 3.17
                           145 3.17  12 3.20 142 3.21  88 3.27 100 3.29 103 3.33   7 3.33
  86  0.125  0.660  0.499- 236 1.97 158 1.98 161 2.00 176 2.18   7 3.06  11 3.06 146 3.10   8 3.20
                            10 3.24 104 3.27 143 3.27  83 3.29  89 3.31 101 3.32  26 3.35
  87  0.135  0.672  0.835- 237 1.93 177 1.93 159 1.93 162 1.95 105 3.09  27 3.11  90 3.14 144 3.15
                           147 3.18  26 3.19   9 3.20   8 3.21  84 3.23  12 3.26 102 3.29  11 3.35
  88  0.134  0.870  0.167- 163 1.93 160 1.94 178 1.97 238 1.99  30 3.10  76 3.14  15 3.15  10 3.15
                           148 3.19 103 3.19  12 3.23 145 3.25  85 3.27  13 3.27  91 3.29  28 3.36
  89  0.139  0.872  0.503- 164 1.92 179 1.93 239 1.96 161 2.02  13 3.03  11 3.08  92 3.13  77 3.15
                            29 3.15 104 3.18 149 3.19  14 3.23 146 3.31  86 3.31  28 3.32
  90  0.141  0.870  0.833- 180 1.92 240 2.02 162 2.03 165 2.03 105 3.10  87 3.14  93 3.17  14 3.23
                            29 3.24  30 3.24  12 3.28 147 3.30  15 3.31 150 3.34
  91  0.341  0.072  0.162- 178 1.92 181 1.93 166 1.95 241 2.02  31 3.11 109 3.11  30 3.15 103 3.16
                           106 3.17  18 3.18  76 3.18  33 3.23  94 3.23  28 3.23  88 3.29  16 3.32
  92  0.335  0.065  0.502- 179 1.90 182 1.94 242 1.97 167 2.01 110 3.05  29 3.11  28 3.11  89 3.13
                            32 3.14  77 3.15 107 3.20 104 3.25  95 3.26  16 3.28  17 3.32
  93  0.333  0.071  0.833- 168 1.94 243 1.95 180 2.01 183 2.01  33 3.10  17 3.11  90 3.17 108 3.20
                            18 3.21  96 3.23  29 3.25  32 3.25  78 3.26 111 3.27 105 3.34
  94  0.344  0.275  0.165- 244 1.96 166 1.97 169 1.99 184 2.00  34 3.09 109 3.13 112 3.20  16 3.22
                            18 3.22  91 3.23  97 3.24  21 3.24  19 3.25  36 3.27  76 3.28  79 3.31
  95  0.330  0.265  0.499- 245 1.91 185 1.93 167 1.96 170 1.99  20 3.08 110 3.08  16 3.09  77 3.11
                            80 3.14 113 3.20  98 3.21  34 3.24  35 3.24  92 3.26  17 3.31  19 3.32
  96  0.338  0.274  0.836- 171 1.92 168 1.96 186 1.99 246 1.99 114 2.90  99 3.07  36 3.08  21 3.18
                            20 3.21  17 3.22  35 3.22  18 3.23  93 3.23  81 3.26  78 3.27
  97  0.337  0.472  0.168- 247 1.94 187 1.94 172 1.96 169 2.02 112 3.10  19 3.11  39 3.12  37 3.14
                            24 3.14  82 3.24  94 3.24  21 3.26  22 3.27 115 3.28  79 3.28 100 3.32
  98  0.323  0.461  0.495- 170 1.90 188 1.91 248 1.96 173 2.01  83 3.08  80 3.10  19 3.12  22 3.16
                           101 3.17  95 3.21  37 3.23  23 3.23 113 3.24  20 3.24  38 3.29 116 3.30
  99  0.331  0.462  0.834- 174 1.94 171 1.95 249 1.97 189 1.98 114 3.02  96 3.07  23 3.10  21 3.16
                            24 3.18  38 3.18  39 3.19  81 3.21 102 3.23 117 3.28  84 3.29  20 3.29
 100  0.339  0.679  0.165- 250 1.94 175 1.97 190 1.97 172 2.00  27 3.12  25 3.13 103 3.15 118 3.17
                            40 3.20  42 3.24 115 3.25  85 3.29  24 3.29  82 3.31  97 3.32  22 3.35
 101  0.332  0.662  0.503- 173 1.87 191 1.94 176 1.95 251 1.98 116 3.12  98 3.17  40 3.18  41 3.18
                            22 3.18  26 3.20 104 3.21  83 3.27 119 3.29  25 3.31  86 3.32  23 3.36
 102  0.337  0.665  0.832- 192 1.94 177 1.96 174 2.01 252 2.04 120 3.09  26 3.14  41 3.21 105 3.22
                            42 3.23 117 3.23  99 3.23  84 3.24  24 3.24  27 3.24  23 3.29  87 3.29
 103  0.333  0.872  0.163- 178 1.89 253 1.95 193 1.97 175 2.01  30 3.00 100 3.15  91 3.16  45 3.17
                           106 3.18  25 3.18  88 3.19  28 3.22 118 3.30  27 3.32  43 3.33  85 3.33
 104  0.330  0.861  0.499- 176 1.91 254 2.01 179 2.03 194 2.04  25 3.10  44 3.15  89 3.18  28 3.20
                            29 3.20 101 3.21 119 3.25  92 3.25  86 3.27  26 3.27  43 3.28
 105  0.329  0.862  0.834- 195 1.92 177 1.95 255 1.99 180 2.00  87 3.09  90 3.10  45 3.14 108 3.18
                            26 3.18 120 3.18 102 3.22  29 3.25  27 3.27  30 3.29  44 3.29  93 3.34
 106  0.534  0.066  0.162- 193 1.90 196 1.91 181 1.98 256 2.00  48 3.09 118 3.15  91 3.17 103 3.18
                           121 3.18  31 3.19  43 3.20 109 3.23  46 3.26  45 3.27 124 3.29  33 3.30
 107  0.538  0.074  0.501- 197 1.91 194 1.96 182 1.99 257 1.99  46 3.12  47 3.13 110 3.14  32 3.14
                           125 3.16  43 3.19  92 3.20 122 3.23  44 3.26 119 3.31
 108  0.526  0.060  0.828- 183 1.95 195 2.00 258 2.02 198 2.04 111 3.07  33 3.16  32 3.17 105 3.18
                            93 3.20  44 3.21  47 3.22 120 3.24  45 3.27 123 3.28
 109  0.534  0.266  0.160- 181 1.89 184 1.97 199 1.98 259 2.06  31 3.04  91 3.11  51 3.11  94 3.13
                           124 3.17 127 3.19  36 3.20 106 3.23  33 3.24  49 3.26
 110  0.519  0.259  0.501- 185 1.93 182 1.94 260 1.99 200 2.07  92 3.05  95 3.08  35 3.09  32 3.12
                           107 3.14 128 3.17  31 3.24 113 3.28  34 3.32
 111  0.548  0.261  0.833- 201 1.87 183 1.92 261 2.03 186 2.11 126 2.96  33 3.06 108 3.07  51 3.09
                            50 3.09  32 3.22 129 3.24  36 3.24  93 3.27  35 3.32
 112  0.534  0.481  0.167- 262 1.92 187 1.99 202 2.00 184 2.04  97 3.10 115 3.11  52 3.11  39 3.18
                            37 3.19  94 3.20 130 3.20  34 3.20  54 3.24 127 3.24
 113  0.527  0.467  0.497- 203 1.91 188 1.93 263 2.02 185 2.03 131 3.11  34 3.13  52 3.17 128 3.18
                            38 3.19 116 3.20  95 3.20  37 3.23  98 3.24 110 3.28  53 3.29  35 3.33
 114  0.516  0.457  0.833- 189 1.91 186 1.93 264 1.99 204 2.00  96 2.90  99 3.02  36 3.03  38 3.16
                           117 3.18  54 3.20  35 3.22  53 3.22  39 3.29 129 3.33
 115  0.539  0.677  0.172- 187 1.93 265 1.96 205 1.96 190 1.98 112 3.11  37 3.14 118 3.15 133 3.16
                            55 3.18  40 3.19  42 3.19 130 3.23 100 3.25  97 3.28  39 3.31  57 3.35
 116  0.527  0.666  0.492- 266 1.90 206 1.93 191 1.96 188 2.04  37 3.04  40 3.07 101 3.12  41 3.14
                           119 3.20 113 3.20 134 3.21 131 3.25  56 3.27  55 3.29  98 3.30
 117  0.536  0.664  0.825- 207 1.88 192 1.94 189 1.96 267 1.99  41 3.06 135 3.12 132 3.12  38 3.18
                           114 3.18  57 3.20  56 3.22 102 3.23 120 3.24  42 3.25  99 3.28  39 3.30
 118  0.538  0.872  0.169- 208 1.94 268 1.95 190 1.98 193 2.03  58 3.09 106 3.15 115 3.15 100 3.17
                           133 3.18 121 3.18  43 3.21  60 3.23  45 3.27  40 3.27 103 3.30
 119  0.536  0.868  0.506- 191 1.97 269 1.98 209 2.00 194 2.08  44 3.07 122 3.17 134 3.19 116 3.20
                            41 3.24 104 3.25  59 3.26  40 3.27 101 3.29 107 3.31  43 3.32
 120  0.526  0.859  0.834- 195 1.97 192 1.97 270 1.98 210 2.00 102 3.09  45 3.13  59 3.16  42 3.18
                           105 3.18 108 3.24 117 3.24  60 3.27  44 3.28 135 3.28  41 3.31
 121  0.735  0.071  0.171- 211 1.96 271 1.97 196 1.99 208 2.02  58 3.12 139 3.17 118 3.18 106 3.18
                            46 3.18  63 3.21  48 3.22 133 3.23  61 3.24 124 3.25 136 3.27  60 3.32
 122  0.733  0.064  0.504- 209 1.95 272 2.00 212 2.00 197 2.02  62 3.14  47 3.14 119 3.17 140 3.21
                           107 3.23  61 3.23 134 3.25  46 3.26  59 3.27 125 3.29 137 3.31  58 3.31
 123  0.734  0.070  0.837- 273 1.98 198 1.98 210 2.01 213 2.03  59 3.14 138 3.15  63 3.16  60 3.19
                            48 3.24  47 3.26 108 3.28  62 3.32 126 3.32 141 3.33
 124  0.734  0.273  0.170- 199 1.89 274 1.95 196 1.96 214 1.98  64 3.02 142 3.10  49 3.10 109 3.17
                           127 3.18  66 3.20  48 3.22  51 3.24 121 3.25  46 3.28 106 3.29 139 3.34
 125  0.735  0.269  0.505- 215 1.90 197 1.96 275 1.99 200 2.01 143 3.01 128 3.13 107 3.16  47 3.17
                           140 3.19  65 3.19  50 3.22  46 3.28 122 3.29  64 3.31
 126  0.741  0.280  0.833- 201 1.89 216 2.02 276 2.07 198 2.14 111 2.96  50 3.14  51 3.18 144 3.19
                            65 3.22 129 3.23  66 3.32 123 3.32  48 3.35 141 3.36
 127  0.728  0.468  0.166- 277 1.97 199 1.97 217 1.98 202 1.99  49 3.12  69 3.15  67 3.18 124 3.18
                           109 3.19  51 3.23 130 3.23 142 3.24 112 3.24 145 3.26  52 3.26  54 3.28
 128  0.718  0.455  0.497- 203 1.95 200 1.96 218 2.00 278 2.01  49 3.09 125 3.13  50 3.17 110 3.17
                           113 3.18 131 3.19  67 3.22  68 3.26  52 3.28 143 3.29  53 3.30
 129  0.732  0.476  0.836- 279 1.94 204 1.95 201 2.00 219 2.01 132 3.02  54 3.05  53 3.14 147 3.18
                            69 3.19  50 3.22 126 3.23 111 3.24  51 3.24  68 3.26 114 3.33 144 3.35
 130  0.738  0.674  0.171- 220 1.91 280 1.93 202 1.99 205 2.04  55 3.11  72 3.12 148 3.16 145 3.17
                            52 3.17 112 3.20 133 3.21 115 3.23 127 3.23  70 3.24  57 3.30
 131  0.724  0.656  0.494- 203 1.90 281 1.92 206 1.96 221 2.00  52 3.04  56 3.09 113 3.11  55 3.15
                           128 3.19  70 3.23 134 3.25 116 3.25  71 3.25 146 3.33  53 3.33 149 3.35
 132  0.729  0.662  0.833- 207 1.97 222 1.98 204 1.98 282 1.98 129 3.02  57 3.07 117 3.12  54 3.13
                           135 3.16  53 3.19  71 3.20  72 3.25  56 3.25 147 3.29 150 3.33
 133  0.736  0.872  0.161- 223 1.94 208 1.95 283 1.99 205 2.04  60 3.12 115 3.16  58 3.17 118 3.18
                           136 3.18 130 3.21  75 3.22 121 3.23  55 3.24 148 3.25  57 3.34  73 3.35
 134  0.730  0.860  0.501- 284 1.95 209 1.96 206 1.98 224 2.01  56 3.12  55 3.13 119 3.19 116 3.21
                            74 3.21 131 3.25 122 3.25 149 3.30  58 3.31 137 3.32  73 3.36
 135  0.729  0.858  0.830- 207 1.94 225 1.98 210 1.98 285 1.99  59 3.09 117 3.12  57 3.14  74 3.15
                           132 3.16 150 3.20  75 3.22  60 3.27 120 3.28  56 3.31 138 3.34
 136  0.936  0.067  0.158- 211 1.92 151 1.94 223 1.95 286 2.04  63 3.12   3 3.15 139 3.16 133 3.18
                           148 3.20  75 3.20  79 3.20   1 3.23  73 3.25 121 3.27  76 3.31
 137  0.938  0.065  0.492- 152 1.94 212 1.96 224 1.99 287 2.05  73 3.04  61 3.09   2 3.12  80 3.18
                             1 3.23  77 3.23 149 3.26 140 3.29 122 3.31 134 3.32  74 3.35
 138  0.930  0.071  0.829- 213 1.92 288 1.96 153 1.98 225 2.02 141 3.12 123 3.15  81 3.17  62 3.19
                            74 3.21   3 3.22  78 3.23  75 3.24  63 3.25 150 3.26   2 3.33 135 3.34
 139  0.936  0.263  0.179- 289 1.92 154 1.99 211 1.99 214 2.02  64 3.04  61 3.09   4 3.12  79 3.16
                           136 3.16 121 3.17  66 3.26  82 3.28 142 3.32  63 3.33 124 3.34   6 3.35
 140  0.931  0.265  0.504- 290 1.95 155 1.97 215 1.98 212 2.01  62 3.04  65 3.13 143 3.14  83 3.16
                           125 3.19  61 3.20 122 3.21   5 3.24   4 3.25 137 3.29  80 3.29
 141  0.945  0.272  0.840- 156 1.93 291 2.00 213 2.00 216 2.02  81 3.05  84 3.08 138 3.12   6 3.17
                            63 3.22  66 3.23 144 3.31   5 3.31 123 3.33  62 3.34  65 3.34 126 3.36
 142  0.928  0.465  0.167- 292 1.93 214 1.94 217 1.98 157 2.00 124 3.10  66 3.13  69 3.14  64 3.14
                            67 3.18  85 3.21 145 3.24 127 3.24   9 3.28  82 3.29   7 3.32 139 3.32
 143  0.923  0.456  0.502- 215 1.97 293 2.01 158 2.01 218 2.02 125 3.01  65 3.05 140 3.14  68 3.15
                             7 3.21  67 3.25  86 3.27 146 3.28 128 3.29  64 3.29  83 3.32   8 3.35
 144  0.940  0.476  0.839- 159 1.96 294 1.98 216 1.99 219 2.02   9 3.08 147 3.11  84 3.12  87 3.15
                            69 3.18 126 3.19   8 3.21 141 3.31  65 3.32  66 3.34  68 3.34 129 3.35
 145  0.932  0.668  0.169- 295 1.94 160 1.95 220 1.97 217 1.98  10 3.14  12 3.15 130 3.17  85 3.17
                            70 3.18  72 3.19 148 3.20 142 3.24  88 3.25 127 3.26  69 3.27  67 3.28
 146  0.935  0.665  0.502- 296 1.95 161 1.99 221 1.99 218 2.04  11 3.05  86 3.10 149 3.14  70 3.17
                            71 3.18  68 3.19 143 3.28  89 3.31  67 3.31 131 3.33
 147  0.935  0.666  0.824- 219 1.96 162 1.97 222 1.98 297 2.12 144 3.11  71 3.15  87 3.18 129 3.18
                            68 3.21  11 3.24  12 3.26 132 3.29  90 3.30 150 3.31
 148  0.936  0.869  0.173- 223 1.97 298 1.97 163 1.99 220 2.00  73 3.10 130 3.16  88 3.19  70 3.19
                           136 3.20 145 3.20  15 3.22 133 3.25  76 3.27  72 3.30  13 3.35  75 3.35
 149  0.935  0.861  0.501- 221 1.97 164 1.99 224 1.99 299 2.00  70 3.10 146 3.14  13 3.15  89 3.19
                            14 3.19  71 3.22 137 3.26  73 3.28  74 3.30 134 3.30  77 3.33 131 3.35
 150  0.934  0.871  0.834- 225 1.94 165 2.01 300 2.02 222 2.08  75 3.08  14 3.14  74 3.18 135 3.20
                            78 3.23  15 3.25 138 3.26 147 3.31 132 3.33  72 3.34  90 3.34
 151  0.069  0.135  0.124- 136 1.94  79 1.96   3 2.03  76 2.08
 152  0.070  0.131  0.452- 137 1.94  80 1.95   1 2.01  77 2.02
 153  0.064  0.136  0.785-  81 1.91 138 1.98  78 2.00   2 2.05
 154  0.067  0.335  0.130-   6 1.96  79 1.98 139 1.99  82 1.99
 155  0.064  0.330  0.462-  83 1.89   4 1.95 140 1.97  80 1.97
 156  0.071  0.339  0.788- 141 1.93   5 1.96  84 1.97  81 1.97
 157  0.063  0.532  0.125-  85 1.94  82 1.97   9 1.98 142 2.00
 158  0.059  0.524  0.461-   7 1.90  86 1.98 143 2.01  83 2.01
 159  0.072  0.541  0.795-  84 1.93  87 1.93 144 1.96   8 1.97
 160  0.064  0.738  0.128-  88 1.94 145 1.95  12 1.99  85 1.99
 161  0.068  0.737  0.456- 146 1.99  86 2.00  89 2.02  10 2.07
 162  0.070  0.735  0.785-  87 1.95 147 1.97  90 2.03  11 2.05
 163  0.070  0.939  0.131-  76 1.92  88 1.93 148 1.99  15 2.00
 164  0.072  0.936  0.464-  13 1.88  89 1.92  77 1.94 149 1.99
 165  0.072  0.940  0.796-  78 1.99  14 2.00 150 2.01  90 2.03
 166  0.276  0.141  0.125-  18 1.94  91 1.95  94 1.97  76 2.01
 167  0.267  0.132  0.458-  77 1.89  16 1.95  95 1.96  92 2.01
 168  0.270  0.141  0.797-  93 1.94  17 1.95  96 1.96  78 2.03
 169  0.269  0.335  0.127-  79 1.98  94 1.99  21 1.99  97 2.02
 170  0.268  0.334  0.451-  98 1.90  19 1.94  80 1.97  95 1.99
 171  0.268  0.331  0.790-  96 1.92  99 1.95  20 2.00  81 2.01
 172  0.274  0.542  0.127-  97 1.96  24 1.99 100 2.00  82 2.04
 173  0.263  0.539  0.457- 101 1.87  22 1.93  83 1.99  98 2.01
 174  0.264  0.527  0.796-  99 1.94  84 1.96  23 1.97 102 2.01
 175  0.262  0.735  0.124-  27 1.96 100 1.97  85 1.98 103 2.01
 176  0.274  0.733  0.455- 104 1.91 101 1.95  25 1.97  86 2.18
 177  0.266  0.729  0.796-  87 1.93 105 1.95 102 1.96  26 1.97
 178  0.270  0.940  0.131- 103 1.89  91 1.92  30 1.95  88 1.97
 179  0.268  0.937  0.460-  92 1.90  89 1.93  28 1.98 104 2.03
 180  0.270  0.936  0.790-  90 1.92  29 1.97 105 2.00  93 2.01
 181  0.472  0.137  0.122- 109 1.89  91 1.93 106 1.98  33 2.07
 182  0.462  0.131  0.453- 110 1.94  92 1.94 107 1.99  31 2.10
 183  0.468  0.135  0.788- 111 1.92 108 1.95  32 1.95  93 2.01
 184  0.479  0.345  0.123- 109 1.97  94 2.00 112 2.04  36 2.07
 185  0.460  0.329  0.456- 110 1.93  95 1.93  34 1.98 113 2.03
 186  0.471  0.328  0.792- 114 1.93  35 1.98  96 1.99 111 2.11
 187  0.467  0.549  0.126- 115 1.93  97 1.94  39 1.95 112 1.99
 188  0.453  0.525  0.458-  98 1.91 113 1.93  37 1.99 116 2.04
 189  0.463  0.530  0.787-  38 1.91 114 1.91 117 1.96  99 1.98
 190  0.472  0.740  0.123- 100 1.97 118 1.98 115 1.98  42 1.98
 191  0.462  0.736  0.460- 101 1.94  40 1.95 116 1.96 119 1.97
 192  0.467  0.728  0.789- 117 1.94 102 1.94  41 1.96 120 1.97
 193  0.467  0.937  0.123- 106 1.90 103 1.97  45 2.00 118 2.03
 194  0.469  0.942  0.461- 107 1.96  43 1.99 104 2.04 119 2.08
 195  0.457  0.923  0.790- 105 1.92 120 1.97 108 2.00  44 2.03
 196  0.667  0.139  0.132- 106 1.91 124 1.96 121 1.99  48 2.01
 197  0.668  0.137  0.464- 107 1.91 125 1.96  46 2.01 122 2.02
 198  0.666  0.134  0.790- 123 1.98  47 1.99 108 2.04 126 2.14
 199  0.670  0.335  0.125- 124 1.89 127 1.97 109 1.98  51 1.98
 200  0.657  0.323  0.454- 128 1.96  49 1.98 125 2.01 110 2.07
 201  0.673  0.341  0.794- 111 1.87 126 1.89  50 1.94 129 2.00
 202  0.668  0.542  0.123- 130 1.99 127 1.99 112 2.00  54 2.04
 203  0.656  0.526  0.458- 131 1.90 113 1.91 128 1.95  52 1.99
 204  0.653  0.528  0.794-  53 1.94 129 1.95 132 1.98 114 2.00
 205  0.665  0.734  0.118- 115 1.96  57 1.97 133 2.04 130 2.04
 206  0.660  0.727  0.458- 116 1.93 131 1.96 134 1.98  55 2.00
 207  0.664  0.728  0.786- 117 1.88 135 1.94 132 1.97  56 2.03
 208  0.668  0.937  0.124- 118 1.94 133 1.95  60 1.96 121 2.02
 209  0.669  0.933  0.461- 122 1.95 134 1.96 119 2.00  58 2.09
 210  0.665  0.932  0.802-  59 1.96 135 1.98 120 2.00 123 2.01
 211  0.867  0.132  0.129- 136 1.92 121 1.96 139 1.99  63 2.00
 212  0.868  0.130  0.460-  61 1.92 137 1.96 122 2.00 140 2.01
 213  0.869  0.141  0.789- 138 1.92  62 1.98 141 2.00 123 2.03
 214  0.869  0.331  0.133- 142 1.94  66 1.97 124 1.98 139 2.02
 215  0.860  0.324  0.456- 125 1.90 143 1.97 140 1.98  64 2.05
 216  0.879  0.341  0.796- 144 1.99 141 2.02 126 2.02  65 2.04
 217  0.863  0.535  0.127-  69 1.94 127 1.98 145 1.98 142 1.98
 218  0.856  0.527  0.462- 128 2.00 143 2.02  67 2.03 146 2.04
 219  0.864  0.532  0.787- 147 1.96  68 1.97 129 2.01 144 2.02
 220  0.866  0.735  0.127- 130 1.91  72 1.94 145 1.97 148 2.00
 221  0.862  0.728  0.461-  70 1.94 149 1.97 146 1.99 131 2.00
 222  0.862  0.730  0.791- 132 1.98 147 1.98  71 1.99 150 2.08
 223  0.868  0.932  0.125- 133 1.94 136 1.95 148 1.97  75 2.06
 224  0.866  0.927  0.459- 149 1.99 137 1.99 134 2.01  73 2.01
 225  0.865  0.933  0.793- 150 1.94  74 1.97 135 1.98 138 2.02
 226  0.139  0.061  0.295-  13 1.94  76 1.95  16 2.00   1 2.03
 227  0.134  0.060  0.626-  14 1.93  77 1.96   2 1.97  17 1.98
 228  0.134  0.069  0.964-   3 1.93  18 1.95  78 1.97  15 1.97
 229  0.132  0.266  0.291-   1 1.91  79 1.94  19 1.95   4 1.98
 230  0.136  0.259  0.619-   2 1.90   5 1.91  80 2.00  20 2.00
 231  0.136  0.267  0.949-  81 1.90  21 1.99   6 1.99   3 1.99
 232  0.136  0.467  0.294-  22 1.85   4 1.97  82 1.99   7 2.06
 233  0.128  0.460  0.624-  83 1.93  23 1.96   5 1.97   8 2.02
 234  0.136  0.468  0.962-  84 1.99   9 2.00   6 2.00  24 2.02
 235  0.136  0.664  0.292-  10 1.89   7 1.99  85 2.02  25 2.10
 236  0.137  0.667  0.623-  11 1.95  26 1.96  86 1.97   8 1.97
 237  0.127  0.667  0.958-  87 1.93   9 1.94  27 1.95  12 2.01
 238  0.143  0.871  0.293-  13 1.98  88 1.99  10 2.00  28 2.06
 239  0.138  0.869  0.627-  11 1.93  89 1.96  29 1.98  14 2.04
 240  0.133  0.865  0.962-  12 1.96  30 1.98  15 2.01  90 2.02
 241  0.340  0.077  0.291-  31 1.92  28 1.95  16 1.97  91 2.02
 242  0.334  0.070  0.627-  32 1.93  29 1.94  92 1.97  17 2.00
 243  0.331  0.065  0.957-  93 1.95  33 1.96  18 2.01  30 2.06
 244  0.330  0.274  0.289-  19 1.91  16 1.95  94 1.96  34 1.98
 245  0.331  0.260  0.620-  20 1.90  95 1.91  17 1.95  35 2.01
 246  0.335  0.270  0.963-  18 1.95  21 1.97  36 1.97  96 1.99
 247  0.330  0.469  0.292-  19 1.89  97 1.94  37 1.99  22 2.01
 248  0.327  0.461  0.619-  23 1.90  98 1.96  38 1.97  20 2.00
 249  0.330  0.461  0.959-  21 1.87  24 1.89  39 1.93  99 1.97
 250  0.329  0.667  0.288-  25 1.92 100 1.94  22 1.98  40 1.99
 251  0.332  0.655  0.628-  41 1.98 101 1.98  26 2.04  23 2.07
 252  0.336  0.664  0.962-  24 1.94  27 1.98  42 1.99 102 2.04
 253  0.343  0.875  0.286-  25 1.94 103 1.95  43 1.97  28 1.99
 254  0.330  0.862  0.626-  44 1.92  29 1.94  26 1.99 104 2.01
 255  0.325  0.855  0.961-  45 1.97  27 1.98 105 1.99  30 2.01
 256  0.534  0.072  0.289-  43 1.92  46 1.94  31 1.96 106 2.00
 257  0.529  0.064  0.627-  32 1.93  47 1.98  44 1.99 107 1.99
 258  0.532  0.062  0.956-  33 1.99  48 2.02 108 2.02  45 2.03
 259  0.536  0.282  0.290-  31 1.95  49 1.96  34 1.97 109 2.06
 260  0.539  0.269  0.626-  35 1.91  50 1.96  32 1.98 110 1.99
 261  0.535  0.267  0.961-  36 1.88  51 1.90  33 1.92 111 2.03
 262  0.524  0.473  0.289-  34 1.91 112 1.92  37 1.95  52 1.98
 263  0.525  0.462  0.625-  38 1.90  53 1.99 113 2.02  35 2.03
 264  0.524  0.467  0.959-  54 1.94  36 1.94 114 1.99  39 2.01
 265  0.536  0.676  0.297-  37 1.94  40 1.94 115 1.96  55 2.07
 266  0.532  0.655  0.612- 116 1.90  41 1.96  38 2.03  56 2.04
 267  0.536  0.662  0.951-  42 1.92  39 1.93  57 1.93 117 1.99
 268  0.532  0.866  0.293- 118 1.95  40 1.98  58 1.99  43 2.01
 269  0.537  0.862  0.632-  59 1.96 119 1.98  44 2.00  41 2.05
 270  0.533  0.865  0.960-  45 1.93 120 1.98  60 1.99  42 2.02
 271  0.738  0.075  0.296-  46 1.94  61 1.96 121 1.97  58 2.03
 272  0.734  0.068  0.631-  47 1.92  62 1.93  59 1.99 122 2.00
 273  0.731  0.068  0.963-  63 1.95  60 1.96 123 1.98  48 1.99
 274  0.729  0.269  0.294-  64 1.91  49 1.92 124 1.95  46 2.03
 275  0.735  0.268  0.632-  47 1.99 125 1.99  50 2.00  65 2.02
 276  0.738  0.270  0.964-  48 1.95  51 1.98  66 1.99 126 2.07
 277  0.731  0.475  0.291-  67 1.88  49 1.97 127 1.97  52 2.00
 278  0.726  0.465  0.624-  50 1.89  68 1.94  53 1.95 128 2.01
 279  0.727  0.463  0.959-  51 1.92 129 1.94  54 1.96  69 1.98
 280  0.735  0.672  0.294-  55 1.87 130 1.93  52 1.97  70 2.07
 281  0.726  0.653  0.615-  56 1.89 131 1.92  71 1.97  53 1.99
 282  0.735  0.664  0.959-  72 1.87  57 1.91  54 1.97 132 1.98
 283  0.740  0.875  0.288-  58 1.91  55 1.98 133 1.99  73 2.05
 284  0.728  0.863  0.625- 134 1.95  74 1.99  56 2.01  59 2.03
 285  0.732  0.863  0.957-  60 1.98  57 1.98  75 1.99 135 1.99
 286  0.939  0.073  0.288-   1 1.93  73 1.96  61 1.97 136 2.04
 287  0.930  0.065  0.622-   2 1.96  74 2.02  62 2.03 137 2.05
 288  0.928  0.063  0.953-  75 1.93 138 1.96  63 2.02   3 2.02
 289  0.936  0.268  0.301- 139 1.92  64 1.94   4 1.95  61 1.97
 290  0.940  0.273  0.628-  62 1.92  65 1.93 140 1.95   5 2.01
 291  0.940  0.264  0.966-  63 1.92   6 1.98 141 2.00  66 2.00
 292  0.933  0.468  0.290- 142 1.93  67 1.96   7 1.98  64 2.04
 293  0.937  0.473  0.629-  68 1.93  65 1.96   8 1.97 143 2.01
 294  0.934  0.466  0.964-   9 1.93  69 1.97 144 1.98  66 2.01
 295  0.931  0.663  0.293-  70 1.94 145 1.94  10 2.05  67 2.05
 296  0.932  0.663  0.625- 146 1.95  11 1.97  71 1.97  68 2.00
 297  0.923  0.657  0.959-  69 1.97  12 1.99  72 2.00 147 2.12
 298  0.937  0.870  0.298-  73 1.89 148 1.97  70 1.97  13 2.08
 299  0.930  0.861  0.628-  14 1.96 149 2.00  74 2.00  71 2.04
 300  0.933  0.863  0.962-  75 1.92  15 1.98  72 2.00 150 2.02
 

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)
     0.071805881  0.134544195  0.324540128
     0.065978035  0.129749068  0.655275440
     0.065282382  0.134221453  0.994436778
     0.069333808  0.334674555  0.338373459
     0.076946552  0.326880427  0.664458357
     0.075158371  0.333735384  0.005380468
     0.062943780  0.532705567  0.340719817
     0.070161579  0.536438355  0.670307754
     0.066986498  0.535931870  0.999129828
     0.073183326  0.731773356  0.324614303
     0.068603387  0.733818294  0.655516036
     0.056299484  0.731912068  0.001897458
     0.076667650  0.933879182  0.344742883
     0.062352597  0.930979003  0.669801591
     0.066402450  0.934382148  0.003974319
     0.274924490  0.144680462  0.334395140
     0.264479924  0.133937475  0.673740945
     0.267420295  0.136597701  0.001180880
     0.265694386  0.339803676  0.327567431
     0.270586826  0.326944376  0.662535955
     0.265744777  0.335299271  0.000306434
     0.260065602  0.535219859  0.334980912
     0.258218569  0.514352344  0.671664612
     0.273993879  0.532143178  0.001085231
     0.280079478  0.745179918  0.330578542
     0.267564450  0.728169215  0.670217873
     0.257869935  0.720621732  0.000337612
     0.282658308  0.946771763  0.334888765
     0.273446132  0.937152839  0.664214333
     0.265126809  0.928705683  0.007754812
     0.473290646  0.146708983  0.320900094
     0.466541204  0.132998178  0.663718357
     0.466725524  0.133570815  0.990355831
     0.464167569  0.343905502  0.330463814
     0.465618724  0.324250856  0.666308092
     0.472139427  0.333856619  0.991645348
     0.463973675  0.543237146  0.332697869
     0.458127491  0.523380694  0.666068700
     0.458802327  0.537527899  0.002226172
     0.461310860  0.732611864  0.336348213
     0.467812366  0.719395039  0.664906709
     0.473201690  0.727087913  0.998066236
     0.473675757  0.943271014  0.334019332
     0.461767001  0.926978487  0.661404303
     0.460745270  0.923839037  0.996613942
     0.662344414  0.130756899  0.336073083
     0.664970561  0.130284246  0.664261070
     0.665995654  0.137765896  0.004603816
     0.669202536  0.340612882  0.328837443
     0.669724812  0.339898246  0.670474954
     0.664634696  0.333106217  0.999077162
     0.657573206  0.537787854  0.331650738
     0.657012515  0.525327910  0.670888430
     0.657281892  0.528439821  0.993635402
     0.678658913  0.742390729  0.332030588
     0.669140767  0.723455309  0.657378036
     0.666180190  0.726574282  0.992560058
     0.669562987  0.934046161  0.327574866
     0.667409230  0.934961756  0.677424107
     0.668620427  0.933232202  0.999261286
     0.870002762  0.133146612  0.338015524
     0.868032345  0.140503396  0.663157183
     0.863917175  0.132280703  0.001830431
     0.860405909  0.328009449  0.326050877
     0.873899777  0.338818921  0.666025187
     0.872098606  0.330715852  0.007998462
     0.856647408  0.523528761  0.333174262
     0.857976874  0.525761769  0.662518831
     0.859990241  0.525989272  0.003913912
     0.874334608  0.736274036  0.337673832
     0.855633108  0.720809724  0.664052698
     0.859664650  0.728522733  0.004281498
     0.878464221  0.941767884  0.332466371
     0.861845449  0.929833578  0.668219376
     0.868305708  0.932041468  0.993763833
     0.141795424  0.069180564  0.171127425
     0.141182554  0.069049755  0.500965801
     0.132063840  0.074107785  0.839214030
     0.134228089  0.266410728  0.167806727
     0.134397744  0.263396773  0.491959742
     0.130568112  0.264463647  0.828041759
     0.135029540  0.471160603  0.167965923
     0.129761817  0.457847068  0.501790767
     0.131052041  0.469185167  0.835070262
     0.127425190  0.664176924  0.163825326
     0.124922157  0.659962539  0.498872180
     0.135261216  0.671659789  0.835324861
     0.134273135  0.870406313  0.166613822
     0.138887725  0.872237957  0.503053595
     0.140994774  0.869741883  0.833445512
     0.340897122  0.072417184  0.162397034
     0.334522388  0.064847107  0.502322484
     0.332983751  0.071183983  0.833320876
     0.344076904  0.274547795  0.165325340
     0.330483860  0.265371474  0.498693647
     0.337804300  0.274407127  0.836279578
     0.336598841  0.471949910  0.168414976
     0.322537298  0.460688386  0.494708888
     0.331405121  0.461868716  0.834062767
     0.338697426  0.679061221  0.164836998
     0.331989520  0.662180500  0.502809195
     0.336556253  0.665285416  0.832203279
     0.333354375  0.872267687  0.163024505
     0.330309713  0.860603770  0.498832531
     0.329363276  0.861617754  0.834318803
     0.534349753  0.065684073  0.162310658
     0.537835422  0.074416695  0.500501321
     0.525909247  0.060280440  0.827586583
     0.534005829  0.266194525  0.159640634
     0.519022704  0.259364516  0.500659574
     0.547864677  0.260875115  0.833120531
     0.533666619  0.481176898  0.167334563
     0.526894149  0.466912571  0.496549947
     0.516109269  0.456581603  0.833387032
     0.539096272  0.676830143  0.172495494
     0.527099221  0.665707640  0.492239770
     0.536420209  0.663573988  0.825019017
     0.538399776  0.872439041  0.169257278
     0.535572731  0.867893672  0.506320666
     0.526141118  0.859469162  0.834058881
     0.734809402  0.071491165  0.170852799
     0.733129892  0.064010662  0.503800384
     0.733959916  0.070265048  0.837245216
     0.734285795  0.273407951  0.170121847
     0.735180557  0.269329512  0.504838283
     0.740568894  0.279636078  0.832997915
     0.728199959  0.468025943  0.166163314
     0.717897412  0.454680214  0.496816784
     0.731868131  0.475511102  0.836331442
     0.738274602  0.673694214  0.170778699
     0.723943552  0.655948516  0.493545264
     0.728983144  0.661742105  0.833467126
     0.735638649  0.871757791  0.161376680
     0.730133760  0.860469407  0.500935915
     0.729176292  0.857954195  0.830294657
     0.935684814  0.067238979  0.158436822
     0.938485957  0.064681282  0.492316762
     0.930117046  0.071423601  0.828925831
     0.936444644  0.263153511  0.178988470
     0.930845270  0.264781390  0.504347878
     0.945462989  0.272416411  0.839597154
     0.927917241  0.464993804  0.167251536
     0.922561619  0.455507439  0.502093399
     0.940332506  0.475642288  0.838935691
     0.932339322  0.668280409  0.169250543
     0.935061378  0.665397269  0.501682418
     0.935406816  0.666034721  0.824345647
     0.935561163  0.868922343  0.172682846
     0.935452737  0.860831501  0.501219108
     0.934016964  0.870814550  0.833779776
     0.068942652  0.135273226  0.123608379
     0.069628122  0.131323761  0.452016926
     0.063620759  0.135880422  0.785327332
     0.067484284  0.334846072  0.129924450
     0.063853698  0.330090185  0.462354574
     0.071259740  0.338663149  0.788034537
     0.062880706  0.531763835  0.125051917
     0.059362998  0.524488229  0.461312225
     0.071899703  0.540519761  0.795253527
     0.064202601  0.737986900  0.128152972
     0.067730245  0.737311496  0.456056822
     0.070084030  0.734781708  0.785496797
     0.070286997  0.939111814  0.131179030
     0.071784103  0.935920587  0.464286104
     0.071740088  0.940040416  0.796318493
     0.276062755  0.140989355  0.124552422
     0.267327698  0.132462481  0.457780851
     0.269869305  0.141006958  0.797292308
     0.268567815  0.334748088  0.126917018
     0.267658603  0.334442109  0.450773491
     0.267844238  0.331315544  0.789555510
     0.273782680  0.541842855  0.127123378
     0.262538237  0.538591730  0.457490328
     0.264011143  0.526948452  0.796332614
     0.262160587  0.735335117  0.123930946
     0.273649886  0.733129917  0.455213084
     0.265963142  0.728671629  0.795506245
     0.269760165  0.939574011  0.131373685
     0.268247331  0.937390229  0.459739636
     0.269566461  0.935783950  0.789648579
     0.471708266  0.137363830  0.122052818
     0.462468804  0.131023808  0.453354671
     0.468028670  0.134742845  0.787918374
     0.478845236  0.345025637  0.122551602
     0.460129317  0.328970950  0.455620093
     0.470905100  0.328332571  0.792340687
     0.466652408  0.549248349  0.125579203
     0.452926619  0.524534237  0.458359941
     0.462906817  0.529810753  0.787169640
     0.471765586  0.740436877  0.123357563
     0.462024460  0.736441391  0.460455313
     0.467382244  0.727662207  0.789477252
     0.467130694  0.936928310  0.122981774
     0.469297290  0.941529977  0.460621826
     0.457469970  0.923054502  0.790075692
     0.666559876  0.139494850  0.132324823
     0.668396975  0.136753674  0.463946326
     0.665817778  0.134141059  0.790366375
     0.670418527  0.334812846  0.124803518
     0.657212876  0.322711680  0.453548706
     0.673171187  0.340556294  0.793997356
     0.668063313  0.541975666  0.122670789
     0.656406863  0.525865114  0.457840095
     0.652948076  0.527519296  0.794284314
     0.664922492  0.733924867  0.117538169
     0.660205974  0.726702363  0.458056604
     0.664211733  0.727919086  0.785957556
     0.667569963  0.936708690  0.123742744
     0.669392623  0.932605005  0.460535262
     0.664986991  0.932010040  0.802072461
     0.867291114  0.132175615  0.128906131
     0.868071981  0.129947983  0.459990664
     0.869061289  0.140891653  0.789288348
     0.869273665  0.331190473  0.133251727
     0.859582339  0.324190782  0.456011119
     0.878692813  0.341449355  0.795640732
     0.862775660  0.534565070  0.126782602
     0.856267297  0.526763272  0.462214203
     0.864426147  0.531683184  0.787249023
     0.865953679  0.735279694  0.127254310
     0.862187375  0.727531559  0.460677731
     0.862109276  0.729811542  0.790544545
     0.868328595  0.932307026  0.124755748
     0.866391293  0.926605294  0.459401192
     0.864583913  0.932550665  0.793424302
     0.139486602  0.060756793  0.294841237
     0.133594007  0.059744442  0.625514172
     0.133900330  0.068659845  0.964034793
     0.131947981  0.265770929  0.290914512
     0.135969406  0.259231027  0.618781019
     0.135782831  0.267040817  0.948713004
     0.135588735  0.466795812  0.294492957
     0.128341409  0.459919681  0.624371691
     0.135987051  0.468113209  0.961500381
     0.136112915  0.664174333  0.291929086
     0.137263603  0.667223193  0.623372568
     0.127036918  0.667153816  0.957797443
     0.142716878  0.870700133  0.292696566
     0.138022573  0.868789988  0.627307361
     0.132987942  0.864513999  0.961791603
     0.339784108  0.077216636  0.290605395
     0.334220208  0.070061566  0.627087610
     0.331154539  0.065387120  0.957215903
     0.329953638  0.273948305  0.288904733
     0.331120492  0.259706853  0.619801298
     0.334746900  0.269791613  0.962782234
     0.329525168  0.469137425  0.291515492
     0.327248114  0.460889596  0.618950228
     0.329706715  0.461205224  0.959427339
     0.329138225  0.666719897  0.287858364
     0.332322580  0.654544307  0.628236465
     0.336229391  0.664356633  0.962121433
     0.343038715  0.875452855  0.286474086
     0.329729745  0.861843400  0.626265081
     0.325088847  0.855212806  0.960605239
     0.533510090  0.071567962  0.288996383
     0.529473778  0.064013627  0.626806244
     0.532124300  0.061927685  0.956034596
     0.535690400  0.281985787  0.289663666
     0.538681104  0.268514311  0.625950707
     0.535307346  0.267006648  0.960937070
     0.523925340  0.472646967  0.289173520
     0.524577886  0.461747950  0.624606503
     0.524017882  0.467220432  0.959349851
     0.536035312  0.675945601  0.296865367
     0.531665954  0.655469363  0.612307426
     0.535738557  0.662108088  0.951408692
     0.532082179  0.865762899  0.293156600
     0.536606448  0.862055540  0.632301653
     0.533419568  0.864673717  0.959665431
     0.738177776  0.075177455  0.296151902
     0.734455440  0.067677628  0.630951907
     0.730747302  0.067630704  0.962947915
     0.728834107  0.268623677  0.293743721
     0.734557314  0.268163440  0.631603344
     0.738073544  0.269850956  0.964330847
     0.731240886  0.475254995  0.291370939
     0.726185081  0.464843209  0.624055285
     0.727009302  0.462990592  0.959185959
     0.734778839  0.671818791  0.293639386
     0.725624738  0.653467722  0.615298675
     0.735258551  0.664097539  0.959345239
     0.740180973  0.875070718  0.287695477
     0.727794247  0.862650607  0.624993948
     0.732007738  0.862997301  0.956906908
     0.939380316  0.072680921  0.288082704
     0.930420076  0.065010597  0.622355230
     0.928352153  0.062913217  0.953301010
     0.936356105  0.268369513  0.300798036
     0.939626897  0.272556904  0.628218168
     0.940275775  0.263668630  0.966195000
     0.932765266  0.468436458  0.289892027
     0.937264362  0.472514114  0.628512598
     0.933956430  0.466273046  0.964231267
     0.930684390  0.663192032  0.292723932
     0.931793810  0.662732362  0.625303142
     0.922633447  0.657359734  0.958562410
     0.937124004  0.870439907  0.297983516
     0.929737606  0.861435720  0.628149121
     0.932738852  0.863362903  0.962067891

  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) 
   0.07180588  0.13454419  0.32454013
   0.06597803  0.12974907  0.65527544
   0.06528238  0.13422145  0.99443678
   0.06933381  0.33467456  0.33837346
   0.07694655  0.32688043  0.66445836
   0.07515837  0.33373538  0.00538047
   0.06294378  0.53270557  0.34071982
   0.07016158  0.53643836  0.67030775
   0.06698650  0.53593187  0.99912983
   0.07318333  0.73177336  0.32461430
   0.06860339  0.73381829  0.65551604
   0.05629948  0.73191207  0.00189746
   0.07666765  0.93387918  0.34474288
   0.06235260  0.93097900  0.66980159
   0.06640245  0.93438215  0.00397432
   0.27492449  0.14468046  0.33439514
   0.26447992  0.13393748  0.67374094
   0.26742030  0.13659770  0.00118088
   0.26569439  0.33980368  0.32756743
   0.27058683  0.32694438  0.66253595
   0.26574478  0.33529927  0.00030643
   0.26006560  0.53521986  0.33498091
   0.25821857  0.51435234  0.67166461
   0.27399388  0.53214318  0.00108523
   0.28007948  0.74517992  0.33057854
   0.26756445  0.72816921  0.67021787
   0.25786993  0.72062173  0.00033761
   0.28265831  0.94677176  0.33488877
   0.27344613  0.93715284  0.66421433
   0.26512681  0.92870568  0.00775481
   0.47329065  0.14670898  0.32090009
   0.46654120  0.13299818  0.66371836
   0.46672552  0.13357082  0.99035583
   0.46416757  0.34390550  0.33046381
   0.46561872  0.32425086  0.66630809
   0.47213943  0.33385662  0.99164535
   0.46397367  0.54323715  0.33269787
   0.45812749  0.52338069  0.66606870
   0.45880233  0.53752790  0.00222617
   0.46131086  0.73261186  0.33634821
   0.46781237  0.71939504  0.66490671
   0.47320169  0.72708791  0.99806624
   0.47367576  0.94327101  0.33401933
   0.46176700  0.92697849  0.66140430
   0.46074527  0.92383904  0.99661394
   0.66234441  0.13075690  0.33607308
   0.66497056  0.13028425  0.66426107
   0.66599565  0.13776590  0.00460382
   0.66920254  0.34061288  0.32883744
   0.66972481  0.33989825  0.67047495
   0.66463470  0.33310622  0.99907716
   0.65757321  0.53778785  0.33165074
   0.65701251  0.52532791  0.67088843
   0.65728189  0.52843982  0.99363540
   0.67865891  0.74239073  0.33203059
   0.66914077  0.72345531  0.65737804
   0.66618019  0.72657428  0.99256006
   0.66956299  0.93404616  0.32757487
   0.66740923  0.93496176  0.67742411
   0.66862043  0.93323220  0.99926129
   0.87000276  0.13314661  0.33801552
   0.86803234  0.14050340  0.66315718
   0.86391717  0.13228070  0.00183043
   0.86040591  0.32800945  0.32605088
   0.87389978  0.33881892  0.66602519
   0.87209861  0.33071585  0.00799846
   0.85664741  0.52352876  0.33317426
   0.85797687  0.52576177  0.66251883
   0.85999024  0.52598927  0.00391391
   0.87433461  0.73627404  0.33767383
   0.85563311  0.72080972  0.66405270
   0.85966465  0.72852273  0.00428150
   0.87846422  0.94176788  0.33246637
   0.86184545  0.92983358  0.66821938
   0.86830571  0.93204147  0.99376383
   0.14179542  0.06918056  0.17112742
   0.14118255  0.06904976  0.50096580
   0.13206384  0.07410778  0.83921403
   0.13422809  0.26641073  0.16780673
   0.13439774  0.26339677  0.49195974
   0.13056811  0.26446365  0.82804176
   0.13502954  0.47116060  0.16796592
   0.12976182  0.45784707  0.50179077
   0.13105204  0.46918517  0.83507026
   0.12742519  0.66417692  0.16382533
   0.12492216  0.65996254  0.49887218
   0.13526122  0.67165979  0.83532486
   0.13427314  0.87040631  0.16661382
   0.13888773  0.87223796  0.50305359
   0.14099477  0.86974188  0.83344551
   0.34089712  0.07241718  0.16239703
   0.33452239  0.06484711  0.50232248
   0.33298375  0.07118398  0.83332088
   0.34407690  0.27454780  0.16532534
   0.33048386  0.26537147  0.49869365
   0.33780430  0.27440713  0.83627958
   0.33659884  0.47194991  0.16841498
   0.32253730  0.46068839  0.49470889
   0.33140512  0.46186872  0.83406277
   0.33869743  0.67906122  0.16483700
   0.33198952  0.66218050  0.50280919
   0.33655625  0.66528542  0.83220328
   0.33335438  0.87226769  0.16302450
   0.33030971  0.86060377  0.49883253
   0.32936328  0.86161775  0.83431880
   0.53434975  0.06568407  0.16231066
   0.53783542  0.07441669  0.50050132
   0.52590925  0.06028044  0.82758658
   0.53400583  0.26619453  0.15964063
   0.51902270  0.25936452  0.50065957
   0.54786468  0.26087512  0.83312053
   0.53366662  0.48117690  0.16733456
   0.52689415  0.46691257  0.49654995
   0.51610927  0.45658160  0.83338703
   0.53909627  0.67683014  0.17249549
   0.52709922  0.66570764  0.49223977
   0.53642021  0.66357399  0.82501902
   0.53839978  0.87243904  0.16925728
   0.53557273  0.86789367  0.50632067
   0.52614112  0.85946916  0.83405888
   0.73480940  0.07149117  0.17085280
   0.73312989  0.06401066  0.50380038
   0.73395992  0.07026505  0.83724522
   0.73428579  0.27340795  0.17012185
   0.73518056  0.26932951  0.50483828
   0.74056889  0.27963608  0.83299791
   0.72819996  0.46802594  0.16616331
   0.71789741  0.45468021  0.49681678
   0.73186813  0.47551110  0.83633144
   0.73827460  0.67369421  0.17077870
   0.72394355  0.65594852  0.49354526
   0.72898314  0.66174210  0.83346713
   0.73563865  0.87175779  0.16137668
   0.73013376  0.86046941  0.50093591
   0.72917629  0.85795419  0.83029466
   0.93568481  0.06723898  0.15843682
   0.93848596  0.06468128  0.49231676
   0.93011705  0.07142360  0.82892583
   0.93644464  0.26315351  0.17898847
   0.93084527  0.26478139  0.50434788
   0.94546299  0.27241641  0.83959715
   0.92791724  0.46499380  0.16725154
   0.92256162  0.45550744  0.50209340
   0.94033251  0.47564229  0.83893569
   0.93233932  0.66828041  0.16925054
   0.93506138  0.66539727  0.50168242
   0.93540682  0.66603472  0.82434565
   0.93556116  0.86892234  0.17268285
   0.93545274  0.86083150  0.50121911
   0.93401696  0.87081455  0.83377978
   0.06894265  0.13527323  0.12360838
   0.06962812  0.13132376  0.45201693
   0.06362076  0.13588042  0.78532733
   0.06748428  0.33484607  0.12992445
   0.06385370  0.33009019  0.46235457
   0.07125974  0.33866315  0.78803454
   0.06288071  0.53176383  0.12505192
   0.05936300  0.52448823  0.46131222
   0.07189970  0.54051976  0.79525353
   0.06420260  0.73798690  0.12815297
   0.06773024  0.73731150  0.45605682
   0.07008403  0.73478171  0.78549680
   0.07028700  0.93911181  0.13117903
   0.07178410  0.93592059  0.46428610
   0.07174009  0.94004042  0.79631849
   0.27606275  0.14098935  0.12455242
   0.26732770  0.13246248  0.45778085
   0.26986930  0.14100696  0.79729231
   0.26856781  0.33474809  0.12691702
   0.26765860  0.33444211  0.45077349
   0.26784424  0.33131554  0.78955551
   0.27378268  0.54184285  0.12712338
   0.26253824  0.53859173  0.45749033
   0.26401114  0.52694845  0.79633261
   0.26216059  0.73533512  0.12393095
   0.27364989  0.73312992  0.45521308
   0.26596314  0.72867163  0.79550625
   0.26976017  0.93957401  0.13137368
   0.26824733  0.93739023  0.45973964
   0.26956646  0.93578395  0.78964858
   0.47170827  0.13736383  0.12205282
   0.46246880  0.13102381  0.45335467
   0.46802867  0.13474284  0.78791837
   0.47884524  0.34502564  0.12255160
   0.46012932  0.32897095  0.45562009
   0.47090510  0.32833257  0.79234069
   0.46665241  0.54924835  0.12557920
   0.45292662  0.52453424  0.45835994
   0.46290682  0.52981075  0.78716964
   0.47176559  0.74043688  0.12335756
   0.46202446  0.73644139  0.46045531
   0.46738224  0.72766221  0.78947725
   0.46713069  0.93692831  0.12298177
   0.46929729  0.94152998  0.46062183
   0.45746997  0.92305450  0.79007569
   0.66655988  0.13949485  0.13232482
   0.66839697  0.13675367  0.46394633
   0.66581778  0.13414106  0.79036638
   0.67041853  0.33481285  0.12480352
   0.65721288  0.32271168  0.45354871
   0.67317119  0.34055629  0.79399736
   0.66806331  0.54197567  0.12267079
   0.65640686  0.52586511  0.45784009
   0.65294808  0.52751930  0.79428431
   0.66492249  0.73392487  0.11753817
   0.66020597  0.72670236  0.45805660
   0.66421173  0.72791909  0.78595756
   0.66756996  0.93670869  0.12374274
   0.66939262  0.93260501  0.46053526
   0.66498699  0.93201004  0.80207246
   0.86729111  0.13217561  0.12890613
   0.86807198  0.12994798  0.45999066
   0.86906129  0.14089165  0.78928835
   0.86927367  0.33119047  0.13325173
   0.85958234  0.32419078  0.45601112
   0.87869281  0.34144935  0.79564073
   0.86277566  0.53456507  0.12678260
   0.85626730  0.52676327  0.46221420
   0.86442615  0.53168318  0.78724902
   0.86595368  0.73527969  0.12725431
   0.86218737  0.72753156  0.46067773
   0.86210928  0.72981154  0.79054454
   0.86832859  0.93230703  0.12475575
   0.86639129  0.92660529  0.45940119
   0.86458391  0.93255067  0.79342430
   0.13948660  0.06075679  0.29484124
   0.13359401  0.05974444  0.62551417
   0.13390033  0.06865984  0.96403479
   0.13194798  0.26577093  0.29091451
   0.13596941  0.25923103  0.61878102
   0.13578283  0.26704082  0.94871300
   0.13558874  0.46679581  0.29449296
   0.12834141  0.45991968  0.62437169
   0.13598705  0.46811321  0.96150038
   0.13611292  0.66417433  0.29192909
   0.13726360  0.66722319  0.62337257
   0.12703692  0.66715382  0.95779744
   0.14271688  0.87070013  0.29269657
   0.13802257  0.86878999  0.62730736
   0.13298794  0.86451400  0.96179160
   0.33978411  0.07721664  0.29060539
   0.33422021  0.07006157  0.62708761
   0.33115454  0.06538712  0.95721590
   0.32995364  0.27394830  0.28890473
   0.33112049  0.25970685  0.61980130
   0.33474690  0.26979161  0.96278223
   0.32952517  0.46913743  0.29151549
   0.32724811  0.46088960  0.61895023
   0.32970671  0.46120522  0.95942734
   0.32913822  0.66671990  0.28785836
   0.33232258  0.65454431  0.62823647
   0.33622939  0.66435663  0.96212143
   0.34303871  0.87545286  0.28647409
   0.32972974  0.86184340  0.62626508
   0.32508885  0.85521281  0.96060524
   0.53351009  0.07156796  0.28899638
   0.52947378  0.06401363  0.62680624
   0.53212430  0.06192769  0.95603460
   0.53569040  0.28198579  0.28966367
   0.53868110  0.26851431  0.62595071
   0.53530735  0.26700665  0.96093707
   0.52392534  0.47264697  0.28917352
   0.52457789  0.46174795  0.62460650
   0.52401788  0.46722043  0.95934985
   0.53603531  0.67594560  0.29686537
   0.53166595  0.65546936  0.61230743
   0.53573856  0.66210809  0.95140869
   0.53208218  0.86576290  0.29315660
   0.53660645  0.86205554  0.63230165
   0.53341957  0.86467372  0.95966543
   0.73817778  0.07517746  0.29615190
   0.73445544  0.06767763  0.63095191
   0.73074730  0.06763070  0.96294791
   0.72883411  0.26862368  0.29374372
   0.73455731  0.26816344  0.63160334
   0.73807354  0.26985096  0.96433085
   0.73124089  0.47525500  0.29137094
   0.72618508  0.46484321  0.62405529
   0.72700930  0.46299059  0.95918596
   0.73477884  0.67181879  0.29363939
   0.72562474  0.65346772  0.61529868
   0.73525855  0.66409754  0.95934524
   0.74018097  0.87507072  0.28769548
   0.72779425  0.86265061  0.62499395
   0.73200774  0.86299730  0.95690691
   0.93938032  0.07268092  0.28808270
   0.93042008  0.06501060  0.62235523
   0.92835215  0.06291322  0.95330101
   0.93635610  0.26836951  0.30079804
   0.93962690  0.27255690  0.62821817
   0.94027577  0.26366863  0.96619500
   0.93276527  0.46843646  0.28989203
   0.93726436  0.47251411  0.62851260
   0.93395643  0.46627305  0.96423127
   0.93068439  0.66319203  0.29272393
   0.93179381  0.66273236  0.62530314
   0.92263345  0.65735973  0.95856241
   0.93712400  0.87043991  0.29798352
   0.92973761  0.86143572  0.62814912
   0.93273885  0.86336290  0.96206789
 
 position of ions in cartesian coordinates  (Angst):
   1.66076564  0.87457604  5.10648164
   1.57526865  0.88897227 10.31044154
   1.60566471  0.96101508 15.64698088
   3.25157697  3.69886750  5.32414234
   3.25011700  3.48409467 10.45493024
   3.29089623  3.60458055  0.08465895
   4.79395927  6.54851046  5.36106112
   4.88209264  6.49992916 10.54696762
   4.85246214  6.53712959 15.72082365
   6.47852561  9.18078872  5.10764860
   6.45812299  9.27313998 10.31422706
   6.34375600  9.41808430  0.02985541
   8.13317490 11.94958570  5.42436202
   7.99462145 12.10870986 10.53900330
   8.05460573 12.09969466  0.06253375
   3.37710405 -1.81561136  5.26154540
   3.20658023 -1.81977130 10.60098724
   3.25165584 -1.82367660  0.01858047
   4.87322579  1.03308756  5.15411466
   4.80910603  0.78562712 10.42468211
   4.83737876  0.96959339  0.00482142
   6.40068990  3.83566783  5.27076216
   6.21787644  3.57052107 10.56831707
   6.48802696  3.59861752  0.01707538
   8.25158710  6.48353022  5.20149294
   8.01395518  6.42086027 10.54555328
   7.87518686  6.45079005  0.00531192
   9.89481205  9.25778493  5.26931218
   9.74325366  9.25211488 10.45109044
   9.60831246  9.25033286  0.12201791
   4.98993984 -4.55257176  5.04920733
   4.82526960 -4.64961359 10.44328662
   4.83136164 -4.64420040 15.58276903
   6.50360951 -1.67646279  5.19968779
   6.35710235 -1.97067905 10.48403480
   6.48689271 -1.92767313 15.60305891
   8.10632800  1.10493652  5.23483952
   7.89946550  0.90963249 10.48026805
   8.01875795  1.09743817  0.03502748
   9.60903965  3.78195253  5.29227587
   9.55499268  3.50707770 10.46198462
   9.66028186  3.53918933 15.70408837
  11.40400208  6.54618761  5.25563200
  11.17702971  6.48507762 10.40687592
  11.14353914  6.45555649 15.68123720
   6.38311361 -7.41036765  5.28794690
   6.40044540 -7.45356513 10.45182588
   6.46891049 -7.36356032  0.07243858
   8.12729176 -4.58056395  5.17409757
   8.12574342 -4.59780658 10.54959829
   8.03011225 -4.62153132 15.71999484
   9.62061695 -1.66981801  5.21836336
   9.51582291 -1.83569437 10.55610409
   9.54303634 -1.79606924 15.63437133
  11.43702438  0.88842347  5.22434006
  11.20802159  0.75714610 10.34352454
  11.20929620  0.84189546 15.61745127
  12.90631630  3.68691083  5.15423140
  12.89635101  3.72969782 10.65893971
  12.89217897  3.68870358 15.72289181
   8.07364268-10.27182682  5.31851020
   8.11699354-10.14180499 10.43445669
   8.01769515-10.19906415  0.02880064
   9.56471711 -7.42164506  5.13025224
   9.76031736 -7.45906576 10.47958330
   9.68060549 -7.54691466  0.12585157
  11.10806383 -4.64369905  5.24233521
  11.13673550 -4.63110360 10.42441245
  11.15477102 -4.65599870  0.06158313
  12.96265147 -1.92457652  5.31313371
  12.68767481 -1.87944984 10.44854705
  12.78219874 -1.82812999  0.06736687
  14.64976205  0.88245432  5.23119680
  14.41995830  0.94775617 10.51410768
  14.48972195  0.88847784 15.63639197
   1.69799682 -1.01225646  2.69260706
   1.69201130 -1.00553648  7.88245411
   1.65932950 -0.80791169 13.20462613
   3.22445835  1.84263436  2.64035746
   3.20156643  1.79825463  7.74074810
   3.17933075  1.86651230 13.02883582
   4.87879518  4.68568899  2.64286228
   4.72924760  4.57352987  7.89543448
   4.83088384  4.71359793 13.13942586
   6.37104457  7.48235455  2.57771195
   6.31698064  7.45849822  7.84951187
   6.49433515  7.47743147 13.14343181
   8.08595293 10.26174515  2.62158753
   8.13783394 10.22295069  7.91530436
   8.13470279 10.15878288 13.11386111
   3.32647559 -3.74262940  2.55523852
   3.21424348 -3.75929251  7.90380080
   3.25286091 -3.64950732 13.11190014
   4.97887333 -0.96924158  2.60131396
   4.79561860 -0.90767210  7.84670277
   4.92725706 -0.88376192 13.15845384
   6.50743725  1.88680179  2.64992785
   6.30362959  1.92583431  7.78400447
   6.38449993  1.81867014 13.12357334
   8.19121932  4.74469287  2.59363004
   8.00137097  4.60288318  7.91145883
   8.06311449  4.58250535 13.09431516
   9.70319866  7.51248640  2.56511130
   9.58481955  7.39233343  7.84888790
   9.58536301  7.41966186 13.12760187
   4.82924969 -6.53323265  2.55387939
   4.92758589 -6.46008977  7.87514563
   4.71782763 -6.49089837 13.02167376
   6.44024809 -3.73330923  2.51186781
   6.26468938 -3.61965419  7.87763562
   6.50897570 -4.00065545 13.10874770
   8.16775866 -0.73171202  2.63292801
   7.99844818 -0.83614896  7.81297258
   7.82850146 -0.82982135 13.11294093
   9.78613229  1.92001753  2.71413271
   9.60005916  1.93220884  7.74515399
   9.65790481  1.77253038 12.98127421
  11.35484395  4.65652782  2.66318091
  11.29550844  4.63257429  7.96671002
  11.15179693  4.64661343 13.12351206
   6.48934555 -9.24670295  2.68828578
   6.41562292 -9.32756916  7.92705472
   6.47264014 -9.25195319 13.17364761
   8.11021639 -6.42467036  2.67678455
   8.08459307 -6.49399711  7.94338552
   8.21091006 -6.42543668 13.10681833
   9.62757795 -3.62684561  2.61449891
   9.43724952 -3.66926771  7.81717108
   9.71734287 -3.57363654 13.15926973
  11.36393968 -0.90025742  2.68711970
  11.10577644 -0.94785777  7.76569525
  11.19296488 -0.93734700 13.11420106
  12.93679800  1.89750743  2.53918344
  12.80164065  1.81688516  7.88198350
  12.77369133  1.79517012 13.06428375
   8.07182761-12.10619603  2.49292632
   8.07378678-12.18089862  7.74636543
   8.06069526-11.97024702 13.04274604
   9.65472004 -9.38572647  2.81629651
   9.62275609 -9.28497805  7.93566917
   9.80185252 -9.38231735 13.21065411
  11.21055832 -6.45318673  2.63162150
  11.09110549 -6.51076954  7.90019600
  11.39618180 -6.47781578 13.20024626
  12.88225822 -3.68100201  2.66307485
  12.88096162 -3.75913881  7.89372936
  12.88887204 -3.75506809 12.97067894
  14.52301316 -0.92895276  2.71708044
  14.45702290 -1.04022816  7.88643935
  14.52581368 -0.88104899 13.11912034
   1.64358908  0.92465240  1.94491791
   1.61731933  0.86004112  7.11226729
   1.60564345  1.00730435 12.35674505
   3.23807198  3.72704093  2.04429818
   3.17057501  3.71135420  7.27492513
   3.29917857  3.72762115 12.39934156
   4.78587241  6.53626188  1.96763120
   4.69900449  6.48387657  7.25852423
   4.92892986  6.53259466 12.51292883
   6.45625458  9.39259786  2.01642474
   6.47921009  9.33400711  7.17583297
   6.47779341  9.26592977 12.35941137
   8.12393537 12.11147567  2.06403825
   8.11030043 12.04612000  7.30531668
   8.14310359 12.10416428 12.52968546
   3.35655816 -1.88293313  1.95977189
   3.21762890 -1.88003101  7.20295980
   3.30685276 -1.79635058 12.54500808
   4.85566326  0.92255651  1.99697764
   4.84588288  0.93096565  7.09270234
   4.82221324  0.88479337 12.42327327
   6.56439292  3.73677580  2.00022456
   6.44772814  3.84820324  7.19838847
   6.36587386  3.66536277 12.52990768
   8.02813684  6.59608362  1.94999314
   8.10285786  6.40518138  7.16255709
   8.00511089  6.45018630 12.51690513
   9.73307448  9.33724878  2.06710098
   9.70332285  9.32789575  7.23378014
   9.70101163  9.28711536 12.42473753
   4.90199197 -4.66078533  1.92044178
   4.77660352 -4.62036690  7.13331594
   4.85128269 -4.64602818 12.39751372
   6.63075500 -1.86545575  1.92828986
   6.35091077 -1.82835792  7.16896121
   6.43249944 -1.98747212 12.46709662
   8.17626726  1.15139136  1.97592765
   7.86689150  0.99821346  7.21207134
   7.98968186  0.93264381 12.38573266
   9.75616048  3.74529412  1.94097117
   9.64560400  3.82538879  7.24504096
   9.61806743  3.62831849 12.42204178
  11.30027766  6.54900853  1.93505827
  11.35475044  6.58295358  7.24766091
  11.11086450  6.49027792 12.43145789
   6.48736657 -7.34732387  2.08206674
   6.48009013 -7.41114532  7.29997043
   6.43830474 -7.41161114 12.43603177
   8.09039815 -4.67836785  1.96372260
   7.88672128 -4.66297118  7.13636888
   8.15877696 -4.63667604 12.49316343
   9.73874928 -1.75767248  1.93016510
   9.51527213 -1.81976289  7.20389176
   9.50074795 -1.74848773 12.49767854
  11.25833399  0.96189546  1.84940577
  11.16224506  0.92696188  7.20729838
  11.20427696  0.88808254 12.36666101
  12.91170477  3.75180954  1.94703171
  12.89334624  3.66919593  7.24629881
  12.85309979  3.72231690 12.62022117
   8.04400377-10.24756203  2.02827522
   8.03235961-10.28950069  7.23772994
   8.12839952-10.15073620 12.41906947
   9.66168935 -7.50091854  2.09665102
   9.52735497 -7.46339691  7.17511370
   9.82006356 -7.48921258 12.51902109
  11.24620936 -4.57528044  1.99486242
  11.13103680 -4.59331096  7.27271617
  11.23629836 -4.63846199 12.38698158
  12.88719662 -1.82160700  2.00228447
  12.79452488 -1.87711396  7.24854047
  12.81224611 -1.84424213 12.43883498
  14.49204389  0.89186065  1.96297077
  14.43056254  0.83938427  7.22845471
  14.46386611  0.94745818 12.48414652
   1.61161771 -1.09749924  4.63918396
   1.55604449 -1.02946829  9.84216239
   1.63026344 -0.90945713 15.16862037
   3.20095801  1.86550039  4.57739881
   3.18068843  1.71827478  9.73621946
   3.24204210  1.82974467 14.92753939
   4.84816657  4.61704830  4.63370386
   4.73449666  4.62222283  9.82418593
   4.86197478  4.62986037 15.12874253
   6.44094503  7.36121094  4.59336255
   6.47474405  7.38767160  9.80846516
   6.39187812  7.52926520 15.07047855
   8.15627536 10.14813467  4.60543843
   8.10312062 10.18694607  9.87037717
   8.02818583 10.19752163 15.13332468
   3.35614504 -3.66020921  4.57253497
   3.25377886 -3.68239019  9.86691962
   3.19148397 -3.70481663 15.06132837
   4.86038015 -0.78071918  4.54577585
   4.75515182 -0.99551199  9.75227298
   4.86550313 -0.90548212 15.14891185
   6.42787048  1.94620308  4.58685482
   6.34316297  1.86297010  9.73888177
   6.36549060  1.83309692 15.09612415
   8.01495741  4.70590992  4.52931164
   7.94259318  4.49179126  9.88499617
   8.05300863  4.57411455 15.13851437
   9.80677619  7.42188748  4.50753065
   9.59012863  7.41769877  9.85397735
   9.49941218  7.38996229 15.11465775
   4.86984702 -6.43950586  4.54721790
   4.77656192 -6.48854732  9.86249240
   4.78110567 -6.55457394 15.04274102
   6.58089862 -3.53666103  4.55771721
   6.49654616 -3.76614491  9.84903089
   6.45725887 -3.74013140 15.11987903
   8.02070653 -0.71482571  4.55000497
   7.93823977 -0.87585524  9.82788046
   7.97777665 -0.79176197 15.09490486
   9.75437766  1.95035696  4.67103241
   9.55441290  1.72582601  9.63436039
   9.64062061  1.76159792 14.96995452
  11.25026647  4.65152971  4.61267671
  11.25684104  4.53678027  9.94895981
  11.25226377  4.61770317 15.09987026
   6.54612349 -9.24227118  4.65980645
   6.45580407 -9.29492963  9.92772233
   6.42558204 -9.24389204 15.15151867
   8.02783429 -6.41536655  4.62191485
   8.07019206 -6.50156417  9.93797233
   8.11207317 -6.52705657 15.17327840
   9.71023368 -3.56846285  4.58458023
   9.58574581 -3.64312557  9.81920724
   9.57746880 -3.68044086 15.09232604
  11.32071074 -0.87766975  4.62027310
  11.09934091 -1.00587605  9.68142618
  11.26242837 -0.99199171 15.09483219
  13.00001931  1.88036955  4.52674852
  12.80036642  1.87990423  9.83397655
  12.83706796  1.82600081 15.05646618
   8.14536837-12.08185056  4.53284147
   8.01152053-12.06386899  9.79245772
   7.97799677-12.06427960 14.99972924
   9.69598728 -9.31178081  4.73291102
   9.75601275 -9.29900336  9.88470816
   9.68969952 -9.43195188 15.20260987
  11.27728409 -6.47277770  4.56131021
  11.34631212 -6.47865262  9.88934083
  11.26945880 -6.51954068 15.17171144
  12.82798604 -3.72886446  4.60586881
  12.83321525 -3.75073766  9.83884155
  12.71624929 -3.69793635 15.08251469
  14.54780510 -0.92958393  4.68862578
  14.41588870 -0.95213597  9.88362160
  14.45555396 -0.96710848 15.13767168
 


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


 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   :     135940.35 KBytes
  max/ min on nodes  :       6979.24       4305.60


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


 total amount of memory used by VASP MPI-rank0    68961. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7641. kBytes
   fftplans  :       5732. kBytes
   grid      :      15963. kBytes
   one-center:        105. kBytes
   wavefun   :       9520. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 51
  (NGX  =216   NGY  =216   NGZ  =216)
  gives a total of 143259 points

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


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


 Maximum index for non-local projection operator          645
 Maximum index for augmentation-charges         1197 (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      0.0089: real time      0.0089


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


    POTLOK:  cpu time      0.1608: real time      0.1625
    SETDIJ:  cpu time      1.0172: real time      1.0203
     EDDAV:  cpu time      6.0623: real time      6.1239
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      7.2418: real time      7.3081

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8146165E+04  (-0.5376804E+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  =    -42625.07663396
  -Hartree energ DENC   =     -9454.97521340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.64325475
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.06863633
  eigenvalues    EBANDS =      4134.38559705
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8146.16504350 eV

  energy without entropy =     8146.23367984  energy(sigma->0) =     8146.19936167


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




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


     EDDAV:  cpu time      7.0836: real time      7.1501
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.0842: real time      7.1507

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) :-0.9255306E+04  (-0.8654028E+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  =    -42625.07663396
  -Hartree energ DENC   =     -9454.97521340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.64325475
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5120.98934344
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1109.14126065 eV

  energy without entropy =    -1109.14126065  energy(sigma->0) =    -1109.14126065


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




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


     EDDAV:  cpu time      7.5764: real time      7.6291
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.5770: real time      7.6297

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.9403443E+03  (-0.9251333E+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  =    -42625.07663396
  -Hartree energ DENC   =     -9454.97521340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.64325475
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6061.33368602
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2049.48560323 eV

  energy without entropy =    -2049.48560323  energy(sigma->0) =    -2049.48560323


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




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


     EDDAV:  cpu time      8.5005: real time      8.5693
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      8.5017: real time      8.5705

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.2722042E+02  (-0.2701286E+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  =    -42625.07663396
  -Hartree energ DENC   =     -9454.97521340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.64325475
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6088.55410319
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2076.70602040 eV

  energy without entropy =    -2076.70602040  energy(sigma->0) =    -2076.70602040


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




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


     EDDAV:  cpu time      7.2136: real time      7.2665
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1379: real time      0.1387
    MIXING:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      7.3564: real time      7.4102

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.6452259E+00  (-0.6429281E+00)
 number of electron    1200.0000038 magnetization     140.3913962
 augmentation part       -0.2989695 magnetization     142.3714261

 Broyden mixing:
  rms(total) = 0.11926E+02    rms(broyden)= 0.11924E+02
  rms(prec ) = 0.13315E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =     -9454.97521340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.64325475
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6089.19932912
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2077.35124633 eV

  energy without entropy =    -2077.35124633  energy(sigma->0) =    -2077.35124633


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




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


    POTLOK:  cpu time      0.1518: real time      0.1679
    SETDIJ:  cpu time      0.9972: real time      0.9998
    EDDIAG:  cpu time      0.7404: real time      0.7449
  RMM-DIIS:  cpu time      3.4180: real time      3.4421
    ORTHCH:  cpu time      0.1701: real time      0.1712
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1312: real time      0.1318
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6129: real time      5.6619

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3108840E+03  (-0.1096891E+03)
 number of electron    1200.0000027 magnetization     106.3102952
 augmentation part      -25.6109546 magnetization     105.0120278

 Broyden mixing:
  rms(total) = 0.49755E+01    rms(broyden)= 0.49742E+01
  rms(prec ) = 0.51095E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0521
  1.0521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11686.68358596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.33016517
  PAW double counting   =     67433.33777666   -64110.54633033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3688.43889368
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1766.46723320 eV

  energy without entropy =    -1766.46723320  energy(sigma->0) =    -1766.46723320


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




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


    POTLOK:  cpu time      0.1440: real time      0.1449
    SETDIJ:  cpu time      0.9977: real time      1.0006
    EDDIAG:  cpu time      1.2869: real time      1.2933
  RMM-DIIS:  cpu time      3.4660: real time      3.4934
    ORTHCH:  cpu time      0.1556: real time      0.1566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1310: real time      0.1320
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.1853: real time      6.2248

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2277845E+02  (-0.1940955E+02)
 number of electron    1200.0000025 magnetization      59.6860833
 augmentation part      -32.0411788 magnetization      58.0618893

 Broyden mixing:
  rms(total) = 0.31939E+01    rms(broyden)= 0.31932E+01
  rms(prec ) = 0.32611E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3322
  1.2062  1.4582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11972.17175455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.63234188
  PAW double counting   =     92448.77002302   -89149.22886568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3423.78106492
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1789.24568531 eV

  energy without entropy =    -1789.24568531  energy(sigma->0) =    -1789.24568531


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




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


    POTLOK:  cpu time      0.1430: real time      0.1441
    SETDIJ:  cpu time      0.9902: real time      0.9928
    EDDIAG:  cpu time      0.7337: real time      0.7385
  RMM-DIIS:  cpu time      3.5101: real time      3.5403
    ORTHCH:  cpu time      0.1556: real time      0.1567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1310: real time      0.1316
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6676: real time      5.7081

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1199415E+02  (-0.1913359E+01)
 number of electron    1200.0000025 magnetization      38.8648828
 augmentation part      -30.7384889 magnetization      37.7609690

 Broyden mixing:
  rms(total) = 0.13473E+01    rms(broyden)= 0.13473E+01
  rms(prec ) = 0.13634E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3900
  2.3772  1.1226  0.6703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11745.54980291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       283.70943663
  PAW double counting   =    120178.05658571  -116898.16909181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3625.82059364
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1801.23983107 eV

  energy without entropy =    -1801.23983107  energy(sigma->0) =    -1801.23983107


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




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


    POTLOK:  cpu time      0.1444: real time      0.1699
    SETDIJ:  cpu time      0.9949: real time      0.9975
    EDDIAG:  cpu time      0.7729: real time      0.7777
  RMM-DIIS:  cpu time      3.4943: real time      3.5199
    ORTHCH:  cpu time      0.1611: real time      0.1620
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1333: real time      0.1339
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7048: real time      5.7649

 eigenvalue-minimisations  :  3411
 total energy-change (2. order) :-0.2969047E+01  (-0.4905795E+00)
 number of electron    1200.0000025 magnetization      28.5190111
 augmentation part      -30.8892370 magnetization      27.4823331

 Broyden mixing:
  rms(total) = 0.76213E+00    rms(broyden)= 0.76213E+00
  rms(prec ) = 0.77819E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2870
  2.5606  0.9813  0.9813  0.6250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11774.64994001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       285.35006780
  PAW double counting   =    129271.00356336  -125999.19814313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3593.24806151
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1804.20887854 eV

  energy without entropy =    -1804.20887854  energy(sigma->0) =    -1804.20887854


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




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


    POTLOK:  cpu time      0.1450: real time      0.1460
    SETDIJ:  cpu time      0.9910: real time      0.9936
    EDDIAG:  cpu time      0.7203: real time      0.7249
  RMM-DIIS:  cpu time      3.5777: real time      3.6038
    ORTHCH:  cpu time      0.1659: real time      0.1668
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1304: real time      0.1311
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7344: real time      5.7702

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.1540620E+01  (-0.3514838E+00)
 number of electron    1200.0000025 magnetization       5.1029540
 augmentation part      -31.8555413 magnetization       4.1921825

 Broyden mixing:
  rms(total) = 0.52432E+00    rms(broyden)= 0.52430E+00
  rms(prec ) = 0.52500E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6217
  3.0340  2.4196  1.0193  1.0193  0.6161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11842.57391321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.24459435
  PAW double counting   =    130189.27686233  -126918.63206347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3530.59861317
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1805.74949822 eV

  energy without entropy =    -1805.74949822  energy(sigma->0) =    -1805.74949822


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




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


    POTLOK:  cpu time      0.1420: real time      0.1430
    SETDIJ:  cpu time      0.9966: real time      0.9993
    EDDIAG:  cpu time      0.7235: real time      0.7279
  RMM-DIIS:  cpu time      3.4380: real time      3.4634
    ORTHCH:  cpu time      0.1565: real time      0.1574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1325: real time      0.1331
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.5931: real time      5.6280

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) :-0.1980117E+01  (-0.2389905E+00)
 number of electron    1200.0000025 magnetization       0.9743933
 augmentation part      -32.1636041 magnetization       0.5471910

 Broyden mixing:
  rms(total) = 0.16954E+00    rms(broyden)= 0.16946E+00
  rms(prec ) = 0.17913E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6605
  4.2464  2.4035  0.9874  0.9874  0.7325  0.6061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11856.23672394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.54884005
  PAW double counting   =    126917.36159590  -123644.46524387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3520.47171862
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.72961553 eV

  energy without entropy =    -1807.72961553  energy(sigma->0) =    -1807.72961553


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




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


    POTLOK:  cpu time      0.1438: real time      0.1450
    SETDIJ:  cpu time      0.9989: real time      1.0016
    EDDIAG:  cpu time      0.7236: real time      0.7283
  RMM-DIIS:  cpu time      3.4613: real time      3.4858
    ORTHCH:  cpu time      0.1555: real time      0.1566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1329: real time      0.1334
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6206: real time      5.6552

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) :-0.8108453E-01  (-0.5222678E-01)
 number of electron    1200.0000025 magnetization       0.3870087
 augmentation part      -32.0969080 magnetization       0.1134662

 Broyden mixing:
  rms(total) = 0.67963E-01    rms(broyden)= 0.67918E-01
  rms(prec ) = 0.72499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5554
  4.4336  2.4065  0.9842  0.9842  0.8182  0.6037  0.6572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11839.81223847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.28654556
  PAW double counting   =    127327.02874098  -124054.30678043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3535.54060265
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.81070007 eV

  energy without entropy =    -1807.81070007  energy(sigma->0) =    -1807.81070007


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




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


    POTLOK:  cpu time      0.1422: real time      0.1433
    SETDIJ:  cpu time      1.0024: real time      1.0050
    EDDIAG:  cpu time      0.7243: real time      0.7287
  RMM-DIIS:  cpu time      3.6168: real time      3.6432
    ORTHCH:  cpu time      0.1628: real time      0.1637
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1337: real time      0.1343
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.7867: real time      5.8228

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.1643373E-01  (-0.1693728E-01)
 number of electron    1200.0000025 magnetization       0.2386330
 augmentation part      -32.0660481 magnetization       0.0921305

 Broyden mixing:
  rms(total) = 0.42720E-01    rms(broyden)= 0.42692E-01
  rms(prec ) = 0.45439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4727
  4.4499  2.4221  1.0265  1.0265  0.8122  0.8122  0.5888  0.6431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11833.13102116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.68057070
  PAW double counting   =    127295.26700147  -124022.48712591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3541.69019384
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.82713380 eV

  energy without entropy =    -1807.82713380  energy(sigma->0) =    -1807.82713380


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




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


    POTLOK:  cpu time      0.1440: real time      0.1450
    SETDIJ:  cpu time      0.9909: real time      0.9986
    EDDIAG:  cpu time      0.7260: real time      0.7308
  RMM-DIIS:  cpu time      3.6280: real time      3.6536
    ORTHCH:  cpu time      0.1549: real time      0.1558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1336: real time      0.1342
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.7826: real time      5.8233

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.5665070E-02  (-0.5521233E-02)
 number of electron    1200.0000025 magnetization       0.0338307
 augmentation part      -31.9970660 magnetization      -0.0267063

 Broyden mixing:
  rms(total) = 0.21104E-01    rms(broyden)= 0.21080E-01
  rms(prec ) = 0.21740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5344
  4.5061  2.4560  1.8071  1.0626  1.0626  1.0003  0.7323  0.6231  0.5597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11826.89353386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.09531323
  PAW double counting   =    127208.76699775  -123935.87587543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3547.45933551
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.83279887 eV

  energy without entropy =    -1807.83279887  energy(sigma->0) =    -1807.83279887


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




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


    POTLOK:  cpu time      0.1435: real time      0.1445
    SETDIJ:  cpu time      0.9966: real time      0.9994
    EDDIAG:  cpu time      0.7309: real time      0.7360
  RMM-DIIS:  cpu time      3.6010: real time      3.6268
    ORTHCH:  cpu time      0.1585: real time      0.1595
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1326: real time      0.1331
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      5.7691: real time      5.8053

 eigenvalue-minimisations  :  3537
 total energy-change (2. order) :-0.1955455E-02  (-0.1580830E-02)
 number of electron    1200.0000025 magnetization       0.0175660
 augmentation part      -31.9631545 magnetization       0.0140711

 Broyden mixing:
  rms(total) = 0.17610E-01    rms(broyden)= 0.17599E-01
  rms(prec ) = 0.18439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4870
  4.5174  2.2850  2.2850  1.0866  1.0866  0.8545  0.8545  0.7113  0.6232  0.5656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11825.43764859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.90628043
  PAW double counting   =    127233.39334392  -123960.48841139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3548.74195364
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.83475433 eV

  energy without entropy =    -1807.83475433  energy(sigma->0) =    -1807.83475433


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




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


    POTLOK:  cpu time      0.1647: real time      0.1662
    SETDIJ:  cpu time      0.9952: real time      0.9982
    EDDIAG:  cpu time      0.7255: real time      0.7302
  RMM-DIIS:  cpu time      3.2880: real time      3.3118
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1345: real time      0.1352
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.4698: real time      5.5043

 eigenvalue-minimisations  :  3238
 total energy-change (2. order) :-0.2486493E-03  (-0.2279716E-03)
 number of electron    1200.0000025 magnetization       0.0056502
 augmentation part      -31.9820295 magnetization       0.0029809

 Broyden mixing:
  rms(total) = 0.36737E-02    rms(broyden)= 0.36702E-02
  rms(prec ) = 0.39798E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4681
  4.5358  2.4815  2.4815  1.0905  1.0905  0.8783  0.8783  0.8551  0.6831  0.6161
  0.5587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11827.22237937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.05776159
  PAW double counting   =    127286.76024878  -124013.90164697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3547.06262196
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.83500297 eV

  energy without entropy =    -1807.83500297  energy(sigma->0) =    -1807.83500297


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




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


    POTLOK:  cpu time      0.1440: real time      0.1642
    SETDIJ:  cpu time      0.9918: real time      0.9944
    EDDIAG:  cpu time      0.7283: real time      0.7327
  RMM-DIIS:  cpu time      2.7223: real time      2.7417
    ORTHCH:  cpu time      0.1569: real time      0.1578
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.7450: real time      4.7927

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.4088462E-04  (-0.6077358E-04)
 number of electron    1200.0000025 magnetization       0.0056502
 augmentation part      -31.9820295 magnetization       0.0029809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42625.07663396
  -Hartree energ DENC   =    -11827.60084315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.08334960
  PAW double counting   =    127279.71662229  -124006.85194806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3546.71585948
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1807.83504386 eV

  energy without entropy =    -1807.83504386  energy(sigma->0) =    -1807.83504386


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.1215       2 -13.1386       3 -13.3252       4 -13.2455       5 -13.3105
       6 -13.2063       7 -13.1237       8 -13.3081       9 -13.0284      10 -12.9919
      11 -13.1166      12 -13.1463      13 -13.0526      14 -13.0681      15 -13.2465
      16 -13.1234      17 -13.3136      18 -13.1246      19 -12.9966      20 -13.4237
      21 -13.1981      22 -12.9532      23 -13.1428      24 -13.0519      25 -13.0636
      26 -13.2317      27 -13.0883      28 -13.2107      29 -13.1048      30 -13.3067
      31 -13.1258      32 -13.1708      33 -13.2749      34 -13.2075      35 -13.3153
      36 -13.2229      37 -13.2053      38 -13.1192      39 -13.3825      40 -13.1531
      41 -13.0959      42 -13.1669      43 -13.0988      44 -13.1484      45 -13.0183
      46 -13.3023      47 -12.9893      48 -13.1361      49 -13.0470      50 -13.2561
      51 -13.2037      52 -13.5156      53 -13.3160      54 -13.2905      55 -13.2651
      56 -13.2951      57 -13.0617      58 -13.2530      59 -13.1131      60 -13.0615
      61 -13.1332      62 -13.0400      63 -13.1419      64 -13.2970      65 -13.1270
      66 -13.2495      67 -13.0985      68 -13.1687      69 -13.0772      70 -13.1524
      71 -13.2243      72 -13.0273      73 -13.0717      74 -13.0557      75 -13.0722
      76 -13.1836      77 -13.1324      78 -13.2895      79 -13.0471      80 -13.3349
      81 -13.1449      82 -13.1306      83 -13.1723      84 -13.1086      85 -13.1120
      86 -13.3434      87 -12.9896      88 -13.0820      89 -13.0263      90 -13.1426
      91 -13.0976      92 -13.0399      93 -13.2321      94 -13.0690      95 -13.1910
      96 -13.1842      97 -13.0160      98 -13.0993      99 -13.3727     100 -12.9676
     101 -12.8416     102 -13.2768     103 -13.0950     104 -13.1199     105 -13.0564
     106 -12.9940     107 -12.8919     108 -13.1310     109 -13.0608     110 -13.1008
     111 -13.5526     112 -13.2209     113 -13.1866     114 -13.2883     115 -13.0146
     116 -13.0617     117 -13.2730     118 -13.0578     119 -13.1328     120 -13.1147
     121 -13.2374     122 -13.1650     123 -13.0457     124 -13.0021     125 -12.9807
     126 -13.2948     127 -13.1260     128 -13.1860     129 -13.3976     130 -13.0467
     131 -13.1726     132 -13.3004     133 -13.0529     134 -13.0137     135 -13.1665
     136 -13.0187     137 -13.0419     138 -13.0852     139 -13.2413     140 -13.2580
     141 -13.1096     142 -13.0568     143 -13.2289     144 -13.1635     145 -13.0471
     146 -13.0933     147 -13.1317     148 -13.1774     149 -13.1370     150 -13.2341
     151 -64.4662     152 -64.5337     153 -64.5275     154 -64.4695     155 -64.7494
     156 -64.5548     157 -64.4129     158 -64.5465     159 -64.6554     160 -64.6109
     161 -64.4139     162 -64.3660     163 -64.5136     164 -64.6204     165 -64.3639
     166 -64.4628     167 -64.5137     168 -64.5983     169 -64.4262     170 -64.6600
     171 -64.7342     172 -64.1894     173 -64.5660     174 -64.5151     175 -64.4233
     176 -64.3033     177 -64.6021     178 -64.7414     179 -64.5383     180 -64.4647
     181 -64.5281     182 -64.2444     183 -64.7184     184 -64.2374     185 -64.4934
     186 -64.5405     187 -64.6461     188 -64.4232     189 -64.8616     190 -64.2781
     191 -64.5430     192 -64.6368     193 -64.3891     194 -64.2448     195 -64.4309
     196 -64.4389     197 -64.4441     198 -64.1011     199 -64.5130     200 -64.2331
     201 -64.9277     202 -64.2698     203 -64.7829     204 -64.7457     205 -64.2598
     206 -64.5505     207 -64.8055     208 -64.5349     209 -64.3074     210 -64.3908
     211 -64.5337     212 -64.4541     213 -64.3453     214 -64.4977     215 -64.5566
     216 -64.1638     217 -64.4633     218 -64.3218     219 -64.5169     220 -64.5238
     221 -64.4699     222 -64.4214     223 -64.3854     224 -64.2682     225 -64.5172
     226 -64.3936     227 -64.5700     228 -64.6828     229 -64.5967     230 -64.8546
     231 -64.7131     232 -64.4195     233 -64.5078     234 -64.3601     235 -64.2796
     236 -64.5969     237 -64.5450     238 -64.1745     239 -64.3750     240 -64.4863
     241 -64.4285     242 -64.6526     243 -64.5263     244 -64.5625     245 -64.8330
     246 -64.4954     247 -64.4238     248 -64.6381     249 -64.9469     250 -64.4307
     251 -64.2426     252 -64.4561     253 -64.5271     254 -64.5702     255 -64.4110
     256 -64.6229     257 -64.5234     258 -64.3543     259 -64.3692     260 -64.7038
     261 -65.0168     262 -64.8352     263 -64.3971     264 -64.6433     265 -64.6337
     266 -64.3441     267 -64.7724     268 -64.5179     269 -64.3692     270 -64.2927
     271 -64.6421     272 -64.5717     273 -64.4341     274 -64.6006     275 -64.4723
     276 -64.4748     277 -64.6418     278 -64.7641     279 -64.7233     280 -64.7505
     281 -64.7375     282 -64.6620     283 -64.5237     284 -64.3619     285 -64.3739
     286 -64.4798     287 -64.2533     288 -64.5901     289 -64.6599     290 -64.5744
     291 -64.5509     292 -64.5074     293 -64.5506     294 -64.5194     295 -64.3014
     296 -64.4758     297 -64.2501     298 -64.4901     299 -64.3553     300 -64.4720
 
 
 
 E-fermi :   3.0992     XC(G=0): -10.7338     alpha+bet :-10.7496

 Fermi energy:         3.0991846737

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0190      1.00000
      2     -12.6789      1.00000
      3     -12.6166      1.00000
      4     -12.5811      1.00000
      5     -12.5536      1.00000
      6     -12.4829      1.00000
      7     -12.4519      1.00000
      8     -12.3775      1.00000
      9     -12.3312      1.00000
     10     -12.2393      1.00000
     11     -12.1919      1.00000
     12     -12.1815      1.00000
     13     -12.1618      1.00000
     14     -12.1096      1.00000
     15     -12.0873      1.00000
     16     -12.0743      1.00000
     17     -12.0465      1.00000
     18     -12.0070      1.00000
     19     -11.9445      1.00000
     20     -11.9428      1.00000
     21     -11.8682      1.00000
     22     -11.6489      1.00000
     23     -11.6427      1.00000
     24     -11.6136      1.00000
     25     -11.5752      1.00000
     26     -11.5704      1.00000
     27     -11.5471      1.00000
     28     -11.5289      1.00000
     29     -11.4682      1.00000
     30     -11.4072      1.00000
     31     -11.3717      1.00000
     32     -11.3545      1.00000
     33     -11.3366      1.00000
     34     -11.3246      1.00000
     35     -11.3169      1.00000
     36     -11.3001      1.00000
     37     -11.2703      1.00000
     38     -11.2661      1.00000
     39     -11.2583      1.00000
     40     -11.2382      1.00000
     41     -11.2288      1.00000
     42     -11.2223      1.00000
     43     -11.2096      1.00000
     44     -11.1897      1.00000
     45     -11.1833      1.00000
     46     -11.1801      1.00000
     47     -11.1649      1.00000
     48     -11.1399      1.00000
     49     -11.1278      1.00000
     50     -11.0973      1.00000
     51     -11.0890      1.00000
     52     -11.0761      1.00000
     53     -11.0536      1.00000
     54     -11.0466      1.00000
     55     -11.0301      1.00000
     56     -11.0170      1.00000
     57     -10.9983      1.00000
     58     -10.9797      1.00000
     59     -10.9775      1.00000
     60     -10.9532      1.00000
     61     -10.9275      1.00000
     62     -10.9207      1.00000
     63     -10.9040      1.00000
     64     -10.8902      1.00000
     65     -10.8737      1.00000
     66     -10.8718      1.00000
     67     -10.8596      1.00000
     68     -10.8407      1.00000
     69     -10.8209      1.00000
     70     -10.8208      1.00000
     71     -10.7978      1.00000
     72     -10.7637      1.00000
     73     -10.6813      1.00000
     74     -10.6616      1.00000
     75     -10.6475      1.00000
     76     -10.6339      1.00000
     77     -10.6105      1.00000
     78     -10.6009      1.00000
     79     -10.5791      1.00000
     80     -10.5678      1.00000
     81     -10.5493      1.00000
     82     -10.5456      1.00000
     83     -10.5353      1.00000
     84     -10.5146      1.00000
     85     -10.5117      1.00000
     86     -10.5035      1.00000
     87     -10.4879      1.00000
     88     -10.4705      1.00000
     89     -10.4681      1.00000
     90     -10.4550      1.00000
     91     -10.4351      1.00000
     92     -10.4306      1.00000
     93     -10.4178      1.00000
     94     -10.4117      1.00000
     95     -10.3987      1.00000
     96     -10.3888      1.00000
     97     -10.3746      1.00000
     98     -10.3697      1.00000
     99     -10.3563      1.00000
    100     -10.3463      1.00000
    101     -10.3367      1.00000
    102     -10.3344      1.00000
    103     -10.3207      1.00000
    104     -10.3106      1.00000
    105     -10.3054      1.00000
    106     -10.2860      1.00000
    107     -10.2771      1.00000
    108     -10.2625      1.00000
    109     -10.2567      1.00000
    110     -10.2514      1.00000
    111     -10.2419      1.00000
    112     -10.2332      1.00000
    113     -10.2106      1.00000
    114     -10.2037      1.00000
    115     -10.1936      1.00000
    116     -10.1836      1.00000
    117     -10.1756      1.00000
    118     -10.1575      1.00000
    119     -10.1525      1.00000
    120     -10.1415      1.00000
    121     -10.1234      1.00000
    122     -10.1123      1.00000
    123     -10.0949      1.00000
    124     -10.0779      1.00000
    125     -10.0768      1.00000
    126     -10.0634      1.00000
    127     -10.0478      1.00000
    128     -10.0232      1.00000
    129     -10.0173      1.00000
    130     -10.0051      1.00000
    131      -9.9999      1.00000
    132      -9.9971      1.00000
    133      -9.9757      1.00000
    134      -9.9702      1.00000
    135      -9.9514      1.00000
    136      -9.9466      1.00000
    137      -9.9188      1.00000
    138      -9.8963      1.00000
    139      -9.8777      1.00000
    140      -9.8682      1.00000
    141      -9.8621      1.00000
    142      -9.8269      1.00000
    143      -9.8128      1.00000
    144      -9.7987      1.00000
    145      -9.7910      1.00000
    146      -9.7762      1.00000
    147      -9.7582      1.00000
    148      -9.7457      1.00000
    149      -9.7430      1.00000
    150      -9.6632      1.00000
    151      -4.1657      1.00000
    152      -3.8256      1.00000
    153      -3.8013      1.00000
    154      -3.7549      1.00000
    155      -3.7151      1.00000
    156      -3.7083      1.00000
    157      -3.6949      1.00000
    158      -3.6717      1.00000
    159      -3.6578      1.00000
    160      -3.6449      1.00000
    161      -3.6304      1.00000
    162      -3.6130      1.00000
    163      -3.6027      1.00000
    164      -3.5816      1.00000
    165      -3.5774      1.00000
    166      -3.5610      1.00000
    167      -3.5448      1.00000
    168      -3.5382      1.00000
    169      -3.5303      1.00000
    170      -3.5180      1.00000
    171      -3.4972      1.00000
    172      -3.4854      1.00000
    173      -3.4793      1.00000
    174      -3.4626      1.00000
    175      -3.4525      1.00000
    176      -3.4370      1.00000
    177      -3.4280      1.00000
    178      -3.4148      1.00000
    179      -3.4050      1.00000
    180      -3.3831      1.00000
    181      -3.3748      1.00000
    182      -3.3639      1.00000
    183      -3.3456      1.00000
    184      -3.3113      1.00000
    185      -3.3023      1.00000
    186      -3.2948      1.00000
    187      -3.2680      1.00000
    188      -3.2496      1.00000
    189      -3.2346      1.00000
    190      -3.2172      1.00000
    191      -3.1970      1.00000
    192      -3.1802      1.00000
    193      -3.1645      1.00000
    194      -3.1528      1.00000
    195      -3.1383      1.00000
    196      -3.1200      1.00000
    197      -3.1158      1.00000
    198      -3.0957      1.00000
    199      -3.0929      1.00000
    200      -3.0859      1.00000
    201      -3.0592      1.00000
    202      -3.0506      1.00000
    203      -3.0359      1.00000
    204      -3.0280      1.00000
    205      -3.0134      1.00000
    206      -2.9854      1.00000
    207      -2.9566      1.00000
    208      -2.9482      1.00000
    209      -2.9437      1.00000
    210      -2.9294      1.00000
    211      -2.9206      1.00000
    212      -2.9003      1.00000
    213      -2.8948      1.00000
    214      -2.8891      1.00000
    215      -2.8785      1.00000
    216      -2.8693      1.00000
    217      -2.8606      1.00000
    218      -2.8466      1.00000
    219      -2.8410      1.00000
    220      -2.8304      1.00000
    221      -2.8237      1.00000
    222      -2.8190      1.00000
    223      -2.8067      1.00000
    224      -2.8022      1.00000
    225      -2.7961      1.00000
    226      -2.7755      1.00000
    227      -2.7656      1.00000
    228      -2.7564      1.00000
    229      -2.7500      1.00000
    230      -2.7318      1.00000
    231      -2.7236      1.00000
    232      -2.7107      1.00000
    233      -2.7000      1.00000
    234      -2.6901      1.00000
    235      -2.6791      1.00000
    236      -2.6538      1.00000
    237      -2.5773      1.00000
    238      -2.5139      1.00000
    239      -2.4863      1.00000
    240      -2.4603      1.00000
    241      -2.4447      1.00000
    242      -2.4257      1.00000
    243      -2.4089      1.00000
    244      -2.3914      1.00000
    245      -2.3863      1.00000
    246      -2.3657      1.00000
    247      -2.3551      1.00000
    248      -2.3529      1.00000
    249      -2.3300      1.00000
    250      -2.3107      1.00000
    251      -2.3086      1.00000
    252      -2.2918      1.00000
    253      -2.2741      1.00000
    254      -2.2662      1.00000
    255      -2.2524      1.00000
    256      -2.2049      1.00000
    257      -2.1874      1.00000
    258      -2.1708      1.00000
    259      -2.1596      1.00000
    260      -2.1446      1.00000
    261      -2.1385      1.00000
    262      -2.1243      1.00000
    263      -2.1217      1.00000
    264      -2.1160      1.00000
    265      -2.1031      1.00000
    266      -2.0898      1.00000
    267      -2.0670      1.00000
    268      -2.0613      1.00000
    269      -2.0433      1.00000
    270      -2.0357      1.00000
    271      -2.0222      1.00000
    272      -2.0113      1.00000
    273      -2.0006      1.00000
    274      -1.7107      1.00000
    275      -1.6821      1.00000
    276      -1.6551      1.00000
    277      -1.6485      1.00000
    278      -1.6221      1.00000
    279      -1.6054      1.00000
    280      -1.5924      1.00000
    281      -1.5641      1.00000
    282      -1.5387      1.00000
    283      -1.5372      1.00000
    284      -1.5086      1.00000
    285      -1.5003      1.00000
    286      -1.4987      1.00000
    287      -1.4716      1.00000
    288      -1.4622      1.00000
    289      -1.4543      1.00000
    290      -1.4449      1.00000
    291      -1.4290      1.00000
    292      -1.4232      1.00000
    293      -1.4155      1.00000
    294      -1.3917      1.00000
    295      -1.3706      1.00000
    296      -1.3620      1.00000
    297      -1.3360      1.00000
    298      -1.2453      1.00000
    299      -1.1982      1.00000
    300      -1.1556      1.00000
    301      -1.1513      1.00000
    302      -1.1359      1.00000
    303      -1.1157      1.00000
    304      -1.1115      1.00000
    305      -1.0938      1.00000
    306      -1.0864      1.00000
    307      -1.0790      1.00000
    308      -1.0665      1.00000
    309      -1.0225      1.00000
    310      -0.7726      1.00000
    311      -0.7324      1.00000
    312      -0.7109      1.00000
    313      -0.6945      1.00000
    314      -0.6916      1.00000
    315      -0.6864      1.00000
    316      -0.6655      1.00000
    317      -0.6628      1.00000
    318      -0.6390      1.00000
    319      -0.6350      1.00000
    320      -0.6240      1.00000
    321      -0.6068      1.00000
    322      -0.5860      1.00000
    323      -0.5785      1.00000
    324      -0.5712      1.00000
    325      -0.5636      1.00000
    326      -0.5554      1.00000
    327      -0.5299      1.00000
    328      -0.5036      1.00000
    329      -0.4633      1.00000
    330      -0.4435      1.00000
    331      -0.4180      1.00000
    332      -0.4100      1.00000
    333      -0.3908      1.00000
    334      -0.3616      1.00000
    335      -0.3535      1.00000
    336      -0.3166      1.00000
    337      -0.3142      1.00000
    338      -0.2947      1.00000
    339      -0.2897      1.00000
    340      -0.2723      1.00000
    341      -0.2644      1.00000
    342      -0.2485      1.00000
    343      -0.2313      1.00000
    344      -0.2161      1.00000
    345      -0.2135      1.00000
    346      -0.2036      1.00000
    347      -0.2005      1.00000
    348      -0.1972      1.00000
    349      -0.1903      1.00000
    350      -0.1795      1.00000
    351      -0.1769      1.00000
    352      -0.1703      1.00000
    353      -0.1647      1.00000
    354      -0.1539      1.00000
    355      -0.1491      1.00000
    356      -0.1432      1.00000
    357      -0.1375      1.00000
    358      -0.1320      1.00000
    359      -0.1228      1.00000
    360      -0.1160      1.00000
    361      -0.1100      1.00000
    362      -0.0883      1.00000
    363      -0.0851      1.00000
    364      -0.0818      1.00000
    365      -0.0748      1.00000
    366      -0.0661      1.00000
    367      -0.0615      1.00000
    368      -0.0573      1.00000
    369      -0.0481      1.00000
    370      -0.0384      1.00000
    371      -0.0376      1.00000
    372      -0.0262      1.00000
    373      -0.0179      1.00000
    374      -0.0148      1.00000
    375      -0.0098      1.00000
    376      -0.0041      1.00000
    377       0.0071      1.00000
    378       0.0103      1.00000
    379       0.0120      1.00000
    380       0.0253      1.00000
    381       0.0260      1.00000
    382       0.0412      1.00000
    383       0.0456      1.00000
    384       0.0593      1.00000
    385       0.0652      1.00000
    386       0.0934      1.00000
    387       0.0957      1.00000
    388       0.1802      1.00000
    389       0.1990      1.00000
    390       0.2057      1.00000
    391       0.2246      1.00000
    392       0.2320      1.00000
    393       0.2424      1.00000
    394       0.2553      1.00000
    395       0.2625      1.00000
    396       0.2733      1.00000
    397       0.2890      1.00000
    398       0.2949      1.00000
    399       0.3035      1.00000
    400       0.3095      1.00000
    401       0.3329      1.00000
    402       0.3408      1.00000
    403       0.3444      1.00000
    404       0.3531      1.00000
    405       0.3618      1.00000
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    408       0.3913      1.00000
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    411       0.4351      1.00000
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    429       0.6102      1.00000
    430       0.6151      1.00000
    431       0.6255      1.00000
    432       0.6403      1.00000
    433       0.6438      1.00000
    434       0.6475      1.00000
    435       0.6612      1.00000
    436       0.6714      1.00000
    437       0.6751      1.00000
    438       0.6794      1.00000
    439       0.6949      1.00000
    440       0.7036      1.00000
    441       0.7079      1.00000
    442       0.7167      1.00000
    443       0.7288      1.00000
    444       0.7321      1.00000
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    447       0.7674      1.00000
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    450       0.7971      1.00000
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    843      10.9161      0.00000
    844      10.9463      0.00000
 Fermi energy:         3.0991846737

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0189      1.00000
      2     -12.6789      1.00000
      3     -12.6166      1.00000
      4     -12.5810      1.00000
      5     -12.5536      1.00000
      6     -12.4828      1.00000
      7     -12.4519      1.00000
      8     -12.3774      1.00000
      9     -12.3312      1.00000
     10     -12.2393      1.00000
     11     -12.1919      1.00000
     12     -12.1815      1.00000
     13     -12.1617      1.00000
     14     -12.1096      1.00000
     15     -12.0873      1.00000
     16     -12.0742      1.00000
     17     -12.0465      1.00000
     18     -12.0070      1.00000
     19     -11.9445      1.00000
     20     -11.9427      1.00000
     21     -11.8681      1.00000
     22     -11.6489      1.00000
     23     -11.6427      1.00000
     24     -11.6136      1.00000
     25     -11.5752      1.00000
     26     -11.5704      1.00000
     27     -11.5471      1.00000
     28     -11.5288      1.00000
     29     -11.4682      1.00000
     30     -11.4072      1.00000
     31     -11.3716      1.00000
     32     -11.3545      1.00000
     33     -11.3366      1.00000
     34     -11.3246      1.00000
     35     -11.3169      1.00000
     36     -11.3001      1.00000
     37     -11.2703      1.00000
     38     -11.2661      1.00000
     39     -11.2583      1.00000
     40     -11.2382      1.00000
     41     -11.2287      1.00000
     42     -11.2223      1.00000
     43     -11.2096      1.00000
     44     -11.1897      1.00000
     45     -11.1833      1.00000
     46     -11.1801      1.00000
     47     -11.1649      1.00000
     48     -11.1399      1.00000
     49     -11.1278      1.00000
     50     -11.0973      1.00000
     51     -11.0890      1.00000
     52     -11.0760      1.00000
     53     -11.0535      1.00000
     54     -11.0466      1.00000
     55     -11.0301      1.00000
     56     -11.0170      1.00000
     57     -10.9983      1.00000
     58     -10.9797      1.00000
     59     -10.9775      1.00000
     60     -10.9531      1.00000
     61     -10.9275      1.00000
     62     -10.9206      1.00000
     63     -10.9040      1.00000
     64     -10.8901      1.00000
     65     -10.8737      1.00000
     66     -10.8718      1.00000
     67     -10.8596      1.00000
     68     -10.8407      1.00000
     69     -10.8208      1.00000
     70     -10.8207      1.00000
     71     -10.7978      1.00000
     72     -10.7636      1.00000
     73     -10.6813      1.00000
     74     -10.6616      1.00000
     75     -10.6474      1.00000
     76     -10.6339      1.00000
     77     -10.6105      1.00000
     78     -10.6009      1.00000
     79     -10.5791      1.00000
     80     -10.5678      1.00000
     81     -10.5493      1.00000
     82     -10.5456      1.00000
     83     -10.5353      1.00000
     84     -10.5146      1.00000
     85     -10.5117      1.00000
     86     -10.5034      1.00000
     87     -10.4879      1.00000
     88     -10.4704      1.00000
     89     -10.4680      1.00000
     90     -10.4550      1.00000
     91     -10.4351      1.00000
     92     -10.4305      1.00000
     93     -10.4178      1.00000
     94     -10.4117      1.00000
     95     -10.3987      1.00000
     96     -10.3888      1.00000
     97     -10.3746      1.00000
     98     -10.3697      1.00000
     99     -10.3563      1.00000
    100     -10.3463      1.00000
    101     -10.3367      1.00000
    102     -10.3343      1.00000
    103     -10.3207      1.00000
    104     -10.3105      1.00000
    105     -10.3054      1.00000
    106     -10.2860      1.00000
    107     -10.2770      1.00000
    108     -10.2624      1.00000
    109     -10.2567      1.00000
    110     -10.2514      1.00000
    111     -10.2419      1.00000
    112     -10.2331      1.00000
    113     -10.2105      1.00000
    114     -10.2036      1.00000
    115     -10.1935      1.00000
    116     -10.1835      1.00000
    117     -10.1756      1.00000
    118     -10.1575      1.00000
    119     -10.1524      1.00000
    120     -10.1415      1.00000
    121     -10.1233      1.00000
    122     -10.1123      1.00000
    123     -10.0948      1.00000
    124     -10.0778      1.00000
    125     -10.0768      1.00000
    126     -10.0634      1.00000
    127     -10.0478      1.00000
    128     -10.0231      1.00000
    129     -10.0172      1.00000
    130     -10.0050      1.00000
    131      -9.9998      1.00000
    132      -9.9971      1.00000
    133      -9.9757      1.00000
    134      -9.9702      1.00000
    135      -9.9513      1.00000
    136      -9.9465      1.00000
    137      -9.9188      1.00000
    138      -9.8963      1.00000
    139      -9.8776      1.00000
    140      -9.8682      1.00000
    141      -9.8621      1.00000
    142      -9.8269      1.00000
    143      -9.8127      1.00000
    144      -9.7986      1.00000
    145      -9.7909      1.00000
    146      -9.7761      1.00000
    147      -9.7582      1.00000
    148      -9.7457      1.00000
    149      -9.7429      1.00000
    150      -9.6632      1.00000
    151      -4.1657      1.00000
    152      -3.8256      1.00000
    153      -3.8012      1.00000
    154      -3.7548      1.00000
    155      -3.7151      1.00000
    156      -3.7083      1.00000
    157      -3.6948      1.00000
    158      -3.6717      1.00000
    159      -3.6578      1.00000
    160      -3.6449      1.00000
    161      -3.6303      1.00000
    162      -3.6130      1.00000
    163      -3.6027      1.00000
    164      -3.5816      1.00000
    165      -3.5774      1.00000
    166      -3.5610      1.00000
    167      -3.5447      1.00000
    168      -3.5382      1.00000
    169      -3.5303      1.00000
    170      -3.5180      1.00000
    171      -3.4971      1.00000
    172      -3.4854      1.00000
    173      -3.4792      1.00000
    174      -3.4625      1.00000
    175      -3.4525      1.00000
    176      -3.4369      1.00000
    177      -3.4279      1.00000
    178      -3.4148      1.00000
    179      -3.4050      1.00000
    180      -3.3831      1.00000
    181      -3.3748      1.00000
    182      -3.3639      1.00000
    183      -3.3456      1.00000
    184      -3.3113      1.00000
    185      -3.3023      1.00000
    186      -3.2948      1.00000
    187      -3.2680      1.00000
    188      -3.2496      1.00000
    189      -3.2346      1.00000
    190      -3.2172      1.00000
    191      -3.1970      1.00000
    192      -3.1801      1.00000
    193      -3.1645      1.00000
    194      -3.1528      1.00000
    195      -3.1383      1.00000
    196      -3.1199      1.00000
    197      -3.1158      1.00000
    198      -3.0957      1.00000
    199      -3.0929      1.00000
    200      -3.0858      1.00000
    201      -3.0592      1.00000
    202      -3.0506      1.00000
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    817      10.4528      0.00000
    818      10.4560      0.00000
    819      10.4641      0.00000
    820      10.4714      0.00000
    821      10.4860      0.00000
    822      10.5040      0.00000
    823      10.5158      0.00000
    824      10.5253      0.00000
    825      10.5477      0.00000
    826      10.5568      0.00000
    827      10.5806      0.00000
    828      10.5945      0.00000
    829      10.6074      0.00000
    830      10.6190      0.00000
    831      10.6461      0.00000
    832      10.6560      0.00000
    833      10.6869      0.00000
    834      10.6943      0.00000
    835      10.7077      0.00000
    836      10.7151      0.00000
    837      10.7346      0.00000
    838      10.7544      0.00000
    839      10.7799      0.00000
    840      10.8162      0.00000
    841      10.8226      0.00000
    842      10.8561      0.00000
    843      10.8791      0.00000
    844      10.9411      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
  5.514   6.585   0.005  -0.007   0.005   0.009  -0.014   0.009
  6.585   7.855   0.006  -0.009   0.006   0.011  -0.017   0.012
  0.005   0.006   1.275   0.000   0.000   2.131   0.001   0.000
 -0.007  -0.009   0.000   1.278  -0.001   0.001   2.137  -0.001
  0.005   0.006   0.000  -0.001   1.279   0.000  -0.001   2.138
  0.009   0.011   2.131   0.001   0.000   3.579   0.002   0.001
 -0.014  -0.017   0.001   2.137  -0.001   0.002   3.590  -0.002
  0.009   0.012   0.000  -0.001   2.138   0.001  -0.002   3.592
  0.001   0.001   0.002  -0.000   0.006   0.005  -0.001   0.010
  0.001   0.001  -0.003   0.003  -0.000  -0.005   0.005  -0.001
  0.001   0.001  -0.003  -0.002  -0.001  -0.005  -0.005  -0.002
 -0.002  -0.003  -0.000   0.002  -0.004  -0.001   0.004  -0.007
  0.007   0.008  -0.002  -0.001   0.002  -0.004  -0.001   0.003
 pseudopotential strength for first ion, spin component:           2
  5.514   6.585   0.005  -0.007   0.005   0.009  -0.014   0.009
  6.585   7.855   0.006  -0.009   0.006   0.011  -0.017   0.012
  0.005   0.006   1.275   0.000   0.000   2.131   0.001   0.000
 -0.007  -0.009   0.000   1.278  -0.001   0.001   2.137  -0.001
  0.005   0.006   0.000  -0.001   1.279   0.000  -0.001   2.138
  0.009   0.011   2.131   0.001   0.000   3.579   0.002   0.001
 -0.014  -0.017   0.001   2.137  -0.001   0.002   3.590  -0.002
  0.009   0.012   0.000  -0.001   2.138   0.001  -0.002   3.592
  0.001   0.001   0.002  -0.000   0.006   0.005  -0.001   0.010
  0.001   0.001  -0.003   0.003  -0.000  -0.005   0.005  -0.001
  0.001   0.001  -0.003  -0.002  -0.001  -0.005  -0.005  -0.002
 -0.002  -0.003  -0.000   0.002  -0.004  -0.001   0.004  -0.007
  0.007   0.008  -0.002  -0.001   0.002  -0.004  -0.001   0.003
 total augmentation occupancy for first ion, spin component:           1
  7.440  -3.831   0.537  -0.022   0.087  -0.186   0.001  -0.025   0.035  -0.066  -0.083  -0.017   0.046
 -3.831   2.144  -0.334   0.000  -0.057   0.114  -0.002   0.017  -0.020   0.037   0.033   0.011  -0.028
  0.537  -0.334   3.825  -0.251   0.114  -1.049   0.078  -0.037   0.008  -0.235  -0.045  -0.004   0.386
 -0.022   0.000  -0.251   3.367  -0.041   0.078  -0.917   0.014  -0.007   0.043   0.464  -0.011  -0.017
  0.087  -0.057   0.114  -0.041   4.112  -0.037   0.014  -1.134   0.538  -0.005  -0.023  -0.290   0.015
 -0.186   0.114  -1.049   0.078  -0.037   0.305  -0.025   0.012  -0.004   0.063   0.014   0.002  -0.102
  0.001  -0.002   0.078  -0.917   0.014  -0.025   0.263  -0.005   0.002  -0.013  -0.121   0.002   0.006
 -0.025   0.017  -0.037   0.014  -1.134   0.012  -0.005   0.331  -0.144   0.002   0.006   0.078  -0.004
  0.035  -0.020   0.008  -0.007   0.538  -0.004   0.002  -0.144   0.142   0.001  -0.005  -0.049   0.000
 -0.066   0.037  -0.235   0.043  -0.005   0.063  -0.013   0.002   0.001   0.067   0.001   0.002  -0.029
 -0.083   0.033  -0.045   0.464  -0.023   0.014  -0.121   0.006  -0.005   0.001   0.148  -0.002  -0.002
 -0.017   0.011  -0.004  -0.011  -0.290   0.002   0.002   0.078  -0.049   0.002  -0.002   0.079  -0.001
  0.046  -0.028   0.386  -0.017   0.015  -0.102   0.006  -0.004   0.000  -0.029  -0.002  -0.001   0.118
 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        1.012   1.404   0.384   2.800
    2        1.013   1.400   0.383   2.796
    3        1.002   1.342   0.354   2.698
    4        1.008   1.409   0.385   2.803
    5        1.012   1.404   0.385   2.801
    6        1.003   1.356   0.361   2.719
    7        1.003   1.352   0.360   2.715
    8        0.996   1.343   0.358   2.697
    9        1.011   1.411   0.386   2.809
   10        1.004   1.318   0.347   2.669
   11        1.003   1.371   0.373   2.746
   12        1.001   1.338   0.353   2.692
   13        1.013   1.399   0.381   2.793
   14        1.000   1.352   0.361   2.714
   15        0.996   1.325   0.346   2.666
   16        1.006   1.391   0.377   2.773
   17        1.007   1.386   0.373   2.766
   18        1.007   1.399   0.382   2.788
   19        1.027   1.514   0.437   2.978
   20        1.012   1.395   0.375   2.782
   21        1.015   1.440   0.401   2.856
   22        1.023   1.475   0.418   2.916
   23        1.014   1.393   0.374   2.782
   24        1.019   1.436   0.396   2.851
   25        1.007   1.367   0.367   2.742
   26        0.996   1.328   0.349   2.673
   27        1.007   1.390   0.379   2.775
   28        0.996   1.317   0.344   2.658
   29        1.009   1.413   0.389   2.812
   30        0.998   1.316   0.342   2.656
   31        1.009   1.368   0.371   2.748
   32        1.016   1.447   0.404   2.868
   33        1.008   1.366   0.367   2.741
   34        1.007   1.404   0.386   2.797
   35        1.008   1.366   0.363   2.737
   36        1.014   1.419   0.393   2.826
   37        1.014   1.414   0.385   2.813
   38        1.017   1.447   0.403   2.867
   39        1.015   1.435   0.399   2.848
   40        1.009   1.400   0.381   2.790
   41        1.003   1.341   0.354   2.698
   42        1.005   1.367   0.366   2.738
   43        1.007   1.385   0.373   2.765
   44        1.002   1.352   0.362   2.716
   45        1.000   1.350   0.360   2.710
   46        1.000   1.346   0.358   2.704
   47        1.007   1.392   0.380   2.779
   48        0.997   1.324   0.346   2.667
   49        1.013   1.424   0.393   2.830
   50        1.017   1.449   0.405   2.871
   51        1.020   1.464   0.412   2.896
   52        0.999   1.341   0.355   2.695
   53        1.009   1.395   0.377   2.780
   54        1.004   1.367   0.368   2.739
   55        1.012   1.381   0.375   2.768
   56        1.006   1.344   0.357   2.706
   57        1.016   1.448   0.405   2.869
   58        0.999   1.309   0.340   2.648
   59        1.001   1.342   0.356   2.698
   60        0.999   1.365   0.369   2.732
   61        1.011   1.420   0.392   2.822
   62        1.007   1.393   0.381   2.780
   63        1.007   1.383   0.373   2.763
   64        1.006   1.362   0.369   2.737
   65        1.002   1.352   0.359   2.714
   66        0.994   1.315   0.344   2.653
   67        1.008   1.372   0.370   2.750
   68        1.009   1.410   0.389   2.807
   69        1.007   1.398   0.381   2.786
   70        1.007   1.362   0.364   2.733
   71        0.999   1.329   0.348   2.676
   72        1.011   1.428   0.397   2.836
   73        1.010   1.381   0.373   2.764
   74        0.997   1.324   0.346   2.667
   75        1.008   1.382   0.374   2.765
   76        1.001   1.341   0.356   2.698
   77        1.017   1.440   0.400   2.857
   78        0.999   1.320   0.342   2.661
   79        1.012   1.416   0.388   2.815
   80        1.011   1.398   0.379   2.788
   81        1.021   1.459   0.410   2.890
   82        0.992   1.303   0.338   2.632
   83        1.015   1.433   0.398   2.847
   84        1.010   1.413   0.387   2.811
   85        1.002   1.352   0.359   2.714
   86        0.995   1.258   0.318   2.571
   87        1.022   1.480   0.419   2.921
   88        1.009   1.415   0.390   2.814
   89        1.016   1.434   0.396   2.846
   90        0.995   1.308   0.341   2.644
   91        1.015   1.436   0.398   2.848
   92        1.018   1.443   0.400   2.861
   93        1.002   1.362   0.365   2.730
   94        1.004   1.366   0.366   2.735
   95        1.017   1.455   0.407   2.879
   96        1.017   1.427   0.389   2.834
   97        1.012   1.409   0.383   2.804
   98        1.020   1.467   0.414   2.901
   99        1.013   1.423   0.390   2.826
  100        1.004   1.378   0.372   2.754
  101        1.022   1.482   0.422   2.926
  102        0.999   1.341   0.354   2.693
  103        1.012   1.432   0.400   2.844
  104        1.003   1.332   0.350   2.684
  105        1.011   1.410   0.385   2.806
  106        1.020   1.460   0.411   2.891
  107        1.014   1.419   0.389   2.822
  108        0.997   1.309   0.340   2.646
  109        1.013   1.397   0.380   2.789
  110        1.009   1.369   0.367   2.745
  111        1.018   1.380   0.375   2.772
  112        1.003   1.346   0.356   2.704
  113        1.008   1.391   0.376   2.776
  114        1.021   1.436   0.397   2.855
  115        1.015   1.427   0.392   2.833
  116        1.014   1.426   0.397   2.837
  117        1.019   1.463   0.413   2.895
  118        1.008   1.386   0.373   2.767
  119        0.995   1.294   0.331   2.620
  120        1.000   1.356   0.362   2.717
  121        1.001   1.346   0.355   2.702
  122        0.996   1.322   0.345   2.664
  123        0.993   1.303   0.338   2.634
  124        1.022   1.474   0.415   2.911
  125        1.013   1.412   0.385   2.811
  126        0.995   1.266   0.322   2.583
  127        1.004   1.366   0.364   2.734
  128        1.004   1.354   0.361   2.719
  129        1.007   1.374   0.368   2.749
  130        1.013   1.407   0.383   2.803
  131        1.015   1.454   0.412   2.882
  132        1.008   1.385   0.371   2.764
  133        1.006   1.373   0.368   2.747
  134        1.000   1.361   0.366   2.727
  135        1.004   1.377   0.372   2.753
  136        1.014   1.415   0.390   2.820
  137        1.004   1.359   0.363   2.726
  138        1.007   1.384   0.376   2.768
  139        1.006   1.367   0.366   2.739
  140        1.005   1.372   0.367   2.744
  141        1.001   1.344   0.354   2.699
  142        1.010   1.407   0.385   2.802
  143        1.001   1.322   0.342   2.665
  144        1.001   1.348   0.355   2.704
  145        1.010   1.410   0.386   2.806
  146        1.002   1.342   0.355   2.699
  147        0.997   1.295   0.335   2.627
  148        0.999   1.349   0.358   2.706
  149        0.998   1.337   0.353   2.688
  150        0.993   1.284   0.330   2.607
  151        1.241   2.423   0.000   3.665
  152        1.242   2.445   0.000   3.686
  153        1.243   2.431   0.000   3.675
  154        1.241   2.438   0.000   3.679
  155        1.241   2.477   0.000   3.718
  156        1.241   2.461   0.000   3.702
  157        1.240   2.445   0.000   3.685
  158        1.242   2.442   0.000   3.684
  159        1.241   2.472   0.000   3.713
  160        1.241   2.450   0.000   3.691
  161        1.246   2.397   0.000   3.643
  162        1.242   2.419   0.000   3.661
  163        1.240   2.458   0.000   3.698
  164        1.241   2.486   0.000   3.726
  165        1.242   2.412   0.000   3.653
  166        1.240   2.451   0.000   3.691
  167        1.240   2.473   0.000   3.713
  168        1.241   2.451   0.000   3.692
  169        1.241   2.425   0.000   3.666
  170        1.241   2.473   0.000   3.714
  171        1.241   2.452   0.000   3.693
  172        1.242   2.424   0.000   3.665
  173        1.240   2.472   0.000   3.713
  174        1.240   2.452   0.000   3.692
  175        1.240   2.443   0.000   3.683
  176        1.243   2.427   0.000   3.669
  177        1.240   2.467   0.000   3.707
  178        1.241   2.487   0.000   3.728
  179        1.241   2.462   0.000   3.703
  180        1.240   2.444   0.000   3.684
  181        1.241   2.458   0.000   3.699
  182        1.245   2.428   0.000   3.673
  183        1.242   2.458   0.000   3.701
  184        1.243   2.407   0.000   3.650
  185        1.240   2.456   0.000   3.695
  186        1.245   2.420   0.000   3.665
  187        1.243   2.461   0.000   3.705
  188        1.241   2.456   0.000   3.697
  189        1.240   2.481   0.000   3.721
  190        1.241   2.441   0.000   3.682
  191        1.242   2.461   0.000   3.703
  192        1.240   2.464   0.000   3.704
  193        1.240   2.450   0.000   3.690
  194        1.243   2.407   0.000   3.649
  195        1.242   2.441   0.000   3.683
  196        1.241   2.454   0.000   3.695
  197        1.242   2.446   0.000   3.687
  198        1.243   2.391   0.000   3.634
  199        1.240   2.469   0.000   3.709
  200        1.246   2.412   0.000   3.658
  201        1.243   2.492   0.000   3.735
  202        1.242   2.414   0.000   3.657
  203        1.240   2.483   0.000   3.722
  204        1.244   2.447   0.000   3.691
  205        1.242   2.418   0.000   3.660
  206        1.241   2.452   0.000   3.693
  207        1.241   2.464   0.000   3.705
  208        1.241   2.453   0.000   3.694
  209        1.241   2.420   0.000   3.661
  210        1.243   2.430   0.000   3.673
  211        1.240   2.453   0.000   3.693
  212        1.240   2.449   0.000   3.689
  213        1.242   2.432   0.000   3.675
  214        1.241   2.444   0.000   3.685
  215        1.245   2.443   0.000   3.688
  216        1.242   2.403   0.000   3.646
  217        1.240   2.451   0.000   3.691
  218        1.243   2.399   0.000   3.642
  219        1.242   2.429   0.000   3.671
  220        1.240   2.467   0.000   3.706
  221        1.240   2.445   0.000   3.685
  222        1.242   2.411   0.000   3.653
  223        1.240   2.441   0.000   3.681
  224        1.241   2.418   0.000   3.660
  225        1.241   2.443   0.000   3.685
  226        1.243   2.439   0.000   3.682
  227        1.241   2.455   0.000   3.696
  228        1.241   2.461   0.000   3.702
  229        1.240   2.478   0.000   3.718
  230        1.242   2.471   0.000   3.713
  231        1.242   2.453   0.000   3.695
  232        1.240   2.459   0.000   3.699
  233        1.241   2.449   0.000   3.689
  234        1.241   2.419   0.000   3.660
  235        1.244   2.422   0.000   3.666
  236        1.241   2.454   0.000   3.695
  237        1.242   2.459   0.000   3.701
  238        1.241   2.414   0.000   3.656
  239        1.240   2.446   0.000   3.687
  240        1.241   2.423   0.000   3.665
  241        1.240   2.456   0.000   3.696
  242        1.241   2.459   0.000   3.699
  243        1.241   2.426   0.000   3.667
  244        1.240   2.471   0.000   3.712
  245        1.241   2.476   0.000   3.718
  246        1.240   2.451   0.000   3.691
  247        1.239   2.470   0.000   3.709
  248        1.242   2.462   0.000   3.704
  249        1.241   2.507   0.000   3.748
  250        1.241   2.460   0.000   3.701
  251        1.242   2.407   0.000   3.649
  252        1.241   2.431   0.000   3.672
  253        1.242   2.454   0.000   3.696
  254        1.241   2.456   0.000   3.696
  255        1.243   2.431   0.000   3.673
  256        1.241   2.463   0.000   3.704
  257        1.240   2.449   0.000   3.689
  258        1.243   2.404   0.000   3.647
  259        1.242   2.434   0.000   3.676
  260        1.242   2.458   0.000   3.700
  261        1.241   2.492   0.000   3.733
  262        1.242   2.478   0.000   3.720
  263        1.240   2.441   0.000   3.682
  264        1.243   2.450   0.000   3.692
  265        1.242   2.447   0.000   3.689
  266        1.244   2.436   0.000   3.681
  267        1.240   2.477   0.000   3.718
  268        1.242   2.435   0.000   3.677
  269        1.243   2.417   0.000   3.660
  270        1.240   2.443   0.000   3.683
  271        1.241   2.443   0.000   3.684
  272        1.241   2.458   0.000   3.699
  273        1.241   2.445   0.000   3.686
  274        1.241   2.470   0.000   3.711
  275        1.242   2.419   0.000   3.661
  276        1.241   2.421   0.000   3.663
  277        1.242   2.462   0.000   3.704
  278        1.242   2.472   0.000   3.713
  279        1.240   2.470   0.000   3.710
  280        1.242   2.464   0.000   3.705
  281        1.244   2.476   0.000   3.720
  282        1.241   2.487   0.000   3.728
  283        1.242   2.436   0.000   3.678
  284        1.242   2.422   0.000   3.665
  285        1.240   2.436   0.000   3.676
  286        1.242   2.444   0.000   3.686
  287        1.242   2.408   0.000   3.650
  288        1.242   2.437   0.000   3.679
  289        1.241   2.476   0.000   3.716
  290        1.243   2.461   0.000   3.704
  291        1.242   2.443   0.000   3.684
  292        1.241   2.441   0.000   3.682
  293        1.242   2.450   0.000   3.693
  294        1.241   2.445   0.000   3.686
  295        1.242   2.426   0.000   3.668
  296        1.241   2.449   0.000   3.690
  297        1.243   2.404   0.000   3.647
  298        1.241   2.444   0.000   3.685
  299        1.241   2.419   0.000   3.660
  300        1.241   2.440   0.000   3.680
--------------------------------------------------
tot        337.322 574.289  56.054 967.665



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000  -0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000  -0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000   0.000   0.000   0.000
   58       -0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65       -0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000  -0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000   0.000
   86       -0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114        0.000   0.000   0.000   0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000  -0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000  -0.000   0.000
  119       -0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000   0.000  -0.000   0.000
  127       -0.000   0.000  -0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000  -0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000  -0.000   0.000  -0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172        0.000  -0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000  -0.000   0.000  -0.000
  185        0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000  -0.000   0.000  -0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000  -0.000   0.000  -0.000
  249        0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000  -0.000   0.000  -0.000
  296        0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001  -0.002  -0.000  -0.001
 
    CHARGE:  cpu time      0.1279: real time      0.1284
    FORLOC:  cpu time      0.0615: real time      0.0617
    FORNL :  cpu time      1.8340: real time      1.8474
    FORCOR:  cpu time      1.1873: real time      1.1911
    FORHAR:  cpu time      0.0751: real time      0.0755
    MIXING:  cpu time      0.0038: real time      0.0038
    OFIELD:  cpu time      0.0000: real time      0.0000

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

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.603E+01 0.923E+01 0.304E+01   -.628E+01 -.836E+01 -.232E+01   -.227E+00 -.191E+01 0.161E+00   -.379E-03 -.336E-03 -.142E-03
   0.130E+02 0.377E+01 -.498E+01   -.132E+02 -.331E+01 0.533E+01   -.104E+01 -.836E+00 0.999E+00   -.113E-02 0.226E-03 -.831E-04
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 -----------------------------------------------------------------------------------------------
   0.176E+01 -.191E+02 -.558E+02   0.134E-12 -.137E-12 -.302E-13   -.172E+01 0.191E+02 0.558E+02   -.274E-02 0.855E-02 0.125E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.66077      0.87458      5.10648        -0.478598     -1.033955      0.880497
      1.57527      0.88897     10.31044        -1.207446     -0.377930      1.353023
      1.60566      0.96102     15.64698        -0.120753      0.376824      0.880239
      3.25158      3.69887      5.32414         0.009286      0.194594     -0.619883
      3.25012      3.48409     10.45493        -0.565930      2.236580      0.074373
      3.29090      3.60458      0.08466        -0.197124      0.920325     -0.381753
      4.79396      6.54851      5.36106         0.221740     -0.561550     -1.707781
      4.88209      6.49993     10.54697        -0.386980     -0.268032     -0.526181
      4.85246      6.53713     15.72082        -0.321822     -0.694080      0.553443
      6.47853      9.18079      5.10765        -0.021056      1.550951      1.235327
      6.45812      9.27314     10.31423        -0.071493      0.057289      1.606689
      6.34376      9.41808      0.02986        -0.123240     -0.470669     -0.370804
      8.13317     11.94959      5.42436        -0.710918      0.063471     -2.123200
      7.99462     12.10871     10.53900        -0.169607     -0.923869      0.247848
      8.05461     12.09969      0.06253        -0.163389     -0.346544     -0.152907
      3.37710     -1.81561      5.26155        -1.048333     -0.308909     -0.431388
      3.20658     -1.81977     10.60099        -0.591757     -0.565022     -0.642001
      3.25166     -1.82368      0.01858         0.138493     -0.491233     -0.181685
      4.87323      1.03309      5.15411        -0.531534     -0.309068      0.123580
      4.80911      0.78563     10.42468         0.085889      1.107970      0.289304
      4.83738      0.96959      0.00482        -1.142523     -1.264362      0.805568
      6.40069      3.83567      5.27076         1.478200     -0.772011     -0.569148
      6.21788      3.57052     10.56832         1.507058      1.642068     -0.392168
      6.48803      3.59862      0.01708        -0.791627      2.256435      0.568085
      8.25159      6.48353      5.20149        -1.718877      0.811751      0.174911
      8.01396      6.42086     10.54555         0.190759     -0.505917     -0.593988
      7.87519      6.45079      0.00531         1.124628      0.158166     -0.059558
      9.89481      9.25778      5.26931        -1.445227      0.388787     -0.532447
      9.74325      9.25211     10.45109        -0.909504      0.385554      0.603453
      9.60831      9.25033      0.12202         0.334412      0.142586     -1.454166
      4.98994     -4.55257      5.04921        -0.096172     -0.075166      1.783034
      4.82527     -4.64961     10.44329         0.464100     -0.011641      0.251168
      4.83136     -4.64420     15.58277        -0.966749     -0.897545      1.354643
      6.50361     -1.67646      5.19969        -0.918055     -0.925084      0.243705
      6.35710     -1.97068     10.48403         0.575795      1.371429      0.089980
      6.48689     -1.92767     15.60306        -0.456489      1.885157      1.959107
      8.10633      1.10494      5.23484        -0.988145     -0.135188      0.456283
      7.89947      0.90963     10.48027         0.678960      0.606015     -1.551516
      8.01876      1.09744      0.03503         0.208509     -1.793987     -0.047158
      9.60904      3.78195      5.29228         0.458809      0.565411     -0.401811
      9.55499      3.50708     10.46198         0.588837      1.071308     -0.516435
      9.66028      3.53919     15.70409         0.672352      2.040043      0.404230
     11.40400      6.54619      5.25563        -0.847201     -0.623496      0.409656
     11.17703      6.48508     10.40688         0.532124     -0.730786      0.792054
     11.14354      6.45556     15.68124         0.707046      0.429505      0.396646
      6.38311     -7.41037      5.28795         1.141761      0.462272      0.350570
      6.40045     -7.45357     10.45183         0.394691      0.826663      1.045194
      6.46891     -7.36356      0.07244        -0.666497     -0.466207     -0.362959
      8.12729     -4.58056      5.17410        -0.850345      0.710976      0.798212
      8.12574     -4.59781     10.54960        -1.068339     -1.289437     -0.542010
      8.03011     -4.62153     15.71999         0.692417     -1.338456      0.823797
      9.62062     -1.66982      5.21836         0.141370     -0.946864     -0.043285
      9.51582     -1.83569     10.55610        -0.148297      0.537173     -0.951684
      9.54304     -1.79607     15.63437         0.835676      0.055171      1.430110
     11.43702      0.88842      5.22434        -0.596120      2.006699      0.617555
     11.20802      0.75715     10.34352        -0.193804      2.318309      0.324576
     11.20930      0.84190     15.61745         0.760445      0.854345      1.148443
     12.90632      3.68691      5.15423         0.052061      0.725714      1.523244
     12.89635      3.72970     10.65894        -0.276771     -0.507819     -0.764804
     12.89218      3.68870     15.72289        -0.425654      0.313814     -0.489500
      8.07364    -10.27183      5.31851         0.130649      0.118796     -0.506084
      8.11699    -10.14180     10.43446        -0.321612     -1.200864      0.669600
      8.01770    -10.19906      0.02880        -0.178676     -0.529206      0.216887
      9.56472     -7.42165      5.13025         1.288522      0.117801      1.362352
      9.76032     -7.45907     10.47958        -0.429195      0.235219      1.487454
      9.68061     -7.54691      0.12585         0.111554      0.269079     -0.582814
     11.10806     -4.64370      5.24234         2.270556      0.092975      0.870066
     11.13674     -4.63110     10.42441         1.280525      0.009731      0.193846
     11.15477     -4.65600      0.06158         0.618840      0.313640     -0.498173
     12.96265     -1.92458      5.31313        -0.583851      0.347931     -0.424535
     12.68767     -1.87945     10.44855         1.467690      0.050336      0.068932
     12.78220     -1.82813      0.06737         1.364687     -1.093155     -0.532768
     14.64976      0.88245      5.23120        -1.119761      0.951705      0.465159
     14.41996      0.94776     10.51411         0.380466     -0.094926     -0.818064
     14.48972      0.88848     15.63639        -0.696518      0.317503      1.002799
      1.69800     -1.01226      2.69261         0.396461      0.662121     -0.597063
      1.69201     -1.00554      7.88245        -0.929802      0.942456     -0.028343
      1.65933     -0.80791     13.20463        -0.155521     -0.717559     -1.006628
      3.22446      1.84263      2.64036         0.397622      0.169044     -0.500938
      3.20157      1.79825      7.74075        -0.090500      0.057626      0.265571
      3.17933      1.86651     13.02884         0.990397      0.154064     -0.582267
      4.87880      4.68569      2.64286         0.291337     -0.419733     -0.100890
      4.72925      4.57353      7.89543         1.367306      1.436592     -0.056115
      4.83088      4.71360     13.13943         0.197492     -0.945257      0.535766
      6.37104      7.48235      2.57771         0.547252     -0.242330      0.768572
      6.31698      7.45850      7.84951         1.300588     -0.617960     -0.646878
      6.49434      7.47743     13.14343        -0.202462      0.257486     -0.383340
      8.08595     10.26175      2.62159         0.249020     -0.097848      1.040949
      8.13783     10.22295      7.91530        -0.939284     -0.663008     -0.189355
      8.13470     10.15878     13.11386        -1.068005      1.053644      0.029296
      3.32648     -3.74263      2.55524         0.050978      0.732965      0.836749
      3.21424     -3.75929      7.90380         0.700066      0.690195     -0.378230
      3.25286     -3.64951     13.11190        -0.309404     -0.726512     -0.203333
      4.97887     -0.96924      2.60131        -0.089144      0.275693     -0.706185
      4.79562     -0.90767      7.84670        -0.066907      0.086686     -0.967154
      4.92726     -0.88376     13.15845        -0.692186     -1.209934      0.226051
      6.50744      1.88680      2.64993        -0.690952      0.633215     -0.236136
      6.30363      1.92583      7.78400         0.849731      0.813396      0.355826
      6.38450      1.81867     13.12357         0.052051      0.618346     -0.158891
      8.19122      4.74469      2.59363        -0.809408     -0.696637     -0.453633
      8.00137      4.60288      7.91146         0.667555      0.953659      0.866570
      8.06311      4.58251     13.09432        -0.854337     -0.216084      0.596306
      9.70320      7.51249      2.56511        -0.248555     -1.392297      0.171073
      9.58482      7.39233      7.84889         1.206124      0.444745      0.144413
      9.58536      7.41966     13.12760         0.093491      0.612306      0.253330
      4.82925     -6.53323      2.55388         0.260693      0.822494      0.412013
      4.92759     -6.46009      7.87515        -1.111254      0.493715      0.018689
      4.71783     -6.49090     13.02167         0.717606     -1.296838      0.425688
      6.44025     -3.73331      2.51187         1.436042      1.006014      1.047253
      6.26469     -3.61965      7.87764         1.450326     -1.231898     -0.794910
      6.50898     -4.00066     13.10875        -0.923752      2.683744      0.306606
      8.16776     -0.73171      2.63293        -0.219634     -1.174621     -1.591481
      7.99845     -0.83615      7.81297        -1.292704     -0.129297      0.956836
      7.82850     -0.82982     13.11294         1.522439     -1.046801      0.172993
      9.78613      1.92002      2.71413         0.204599      0.656486     -0.666175
      9.60006      1.93221      7.74515        -0.734452     -0.393900     -0.197166
      9.65790      1.77253     12.98127        -0.972435      0.546936      0.852953
     11.35484      4.65653      2.66318        -0.877967      0.564822     -0.876898
     11.29551      4.63257      7.96671         0.394226      0.519186     -0.661673
     11.15180      4.64661     13.12351         0.916667     -0.171458     -0.044955
      6.48935     -9.24670      2.68829        -0.171533     -0.014641     -0.556994
      6.41562     -9.32757      7.92705         0.126865     -0.042462     -0.299472
      6.47264     -9.25195     13.17365         0.074390      0.255817     -0.414948
      8.11022     -6.42467      2.67678        -0.408469     -1.184658     -0.289465
      8.08459     -6.49400      7.94339        -1.109991      0.907997     -0.190030
      8.21091     -6.42544     13.10682        -0.425265     -2.848254      0.491638
      9.62758     -3.62685      2.61450         0.256083      0.518395     -0.366084
      9.43725     -3.66927      7.81717         0.713938     -0.513860      0.124396
      9.71734     -3.57364     13.15927        -0.074532     -1.046481     -0.539378
     11.36394     -0.90026      2.68712        -1.036467      0.740489     -1.229665
     11.10578     -0.94786      7.76570         1.338045      0.053712     -0.040448
     11.19296     -0.93735     13.11420         0.568714     -0.234072     -0.105634
     12.93680      1.89751      2.53918        -0.631582     -0.657034     -0.048189
     12.80164      1.81689      7.88198         0.769386      0.079910     -0.262858
     12.77369      1.79517     13.06428         0.927424      0.761771      0.508753
      8.07183    -12.10620      2.49293        -0.295100     -0.385676      1.137912
      8.07379    -12.18090      7.74637        -1.056611      0.246837      1.312080
      8.06070    -11.97025     13.04275        -0.450518     -0.730568     -0.324080
      9.65472     -9.38573      2.81630         0.223718      0.380985     -1.669174
      9.62276     -9.28498      7.93567        -0.316417     -0.285860     -0.760547
      9.80185     -9.38232     13.21065        -1.208878      1.192602     -0.564473
     11.21056     -6.45319      2.63162         0.855458     -0.159441     -0.408281
     11.09111     -6.51077      7.90020         1.070441      0.453686     -0.350331
     11.39618     -6.47782     13.20025        -1.294355      0.068098     -0.636465
     12.88226     -3.68100      2.66307        -0.513608      0.146024     -0.117193
     12.88096     -3.75914      7.89373        -0.871550      0.136679     -0.955887
     12.88887     -3.75507     12.97068         0.075427      0.558390      1.055596
     14.52301     -0.92895      2.71708         0.134312     -0.068979     -0.467159
     14.45702     -1.04023      7.88644         0.029463      0.943449      0.351005
     14.52581     -0.88105     13.11912        -0.407114     -1.281157      0.061181
      1.64359      0.92465      1.94492         0.251786     -0.639486     -0.252636
      1.61732      0.86004      7.11227         0.179151     -0.404040      0.276867
      1.60564      1.00730     12.35675        -0.381011     -0.805632      0.128589
      3.23807      3.72704      2.04430         0.251442     -0.330523      0.011365
      3.17058      3.71135      7.27493        -0.381629     -0.781711     -0.439979
      3.29918      3.72762     12.39934         0.026399     -0.653120      0.330271
      4.78587      6.53626      1.96763         0.091360      0.063013     -0.000201
      4.69900      6.48388      7.25852         0.067239      0.250071      0.782368
      4.92893      6.53259     12.51293        -0.541045      0.065920     -0.329473
      6.45625      9.39260      2.01642        -0.246231     -0.677950     -0.374692
      6.47921      9.33401      7.17583        -0.327173     -0.538615      0.244488
      6.47779      9.26593     12.35941         0.207514      0.550242      0.326109
      8.12394     12.11148      2.06404        -0.699682     -0.061894     -0.983429
      8.11030     12.04612      7.30532        -0.795534      0.345210      0.508366
      8.14310     12.10416     12.52969        -0.614038     -0.067858     -0.021351
      3.35656     -1.88293      1.95977        -0.653352      0.282179      0.416305
      3.21763     -1.88003      7.20296         0.872275     -0.400615      0.076829
      3.30685     -1.79635     12.54501        -0.835952      0.322613     -0.151175
      4.85566      0.92256      1.99698         0.434700      0.354659     -0.289362
      4.84588      0.93097      7.09270        -1.237840     -0.130230      0.715560
      4.82221      0.88479     12.42327        -0.053039      0.460888     -0.493369
      6.56439      3.73678      2.00022        -0.947366      0.430023     -0.229894
      6.44773      3.84820      7.19839        -1.744159     -1.542745      0.111147
      6.36587      3.66536     12.52991         0.565508      0.296833     -0.344442
      8.02814      6.59608      1.94999         0.224110      0.014459      0.327178
      8.10286      6.40518      7.16256        -1.302205      1.159187      0.293468
      8.00511      6.45019     12.51691         0.327009     -0.130126     -0.419959
      9.73307      9.33725      2.06710        -0.570114      0.428683     -1.013600
      9.70332      9.32790      7.23378        -0.406071     -1.298247     -0.238384
      9.70101      9.28712     12.42474         0.577639     -0.234080      0.378016
      4.90199     -4.66079      1.92044        -0.629094     -0.433673     -0.770142
      4.77660     -4.62037      7.13332         0.503563     -0.210094      0.090916
      4.85128     -4.64603     12.39751        -0.652308     -0.011659      0.683345
      6.63076     -1.86546      1.92829        -0.614728      0.574688     -0.279972
      6.35091     -1.82836      7.16896         0.968126      0.668589      0.082272
      6.43250     -1.98747     12.46710        -0.527942     -0.099415      0.171233
      8.17627      1.15139      1.97593        -0.816782     -1.356864      0.092129
      7.86689      0.99821      7.21207         1.872789      0.215812     -0.909305
      7.98968      0.93264     12.38573        -0.374329      0.619489      0.708080
      9.75616      3.74529      1.94097        -0.034121     -0.021904      0.323879
      9.64560      3.82539      7.24504         0.268894     -0.733245     -0.113515
      9.61807      3.62832     12.42204         0.070948      0.108404      0.145044
     11.30028      6.54901      1.93506        -0.667629     -0.811133     -0.162823
     11.35475      6.58295      7.24766        -0.816247     -1.019777      0.148198
     11.11086      6.49028     12.43146         1.191433     -0.120975     -0.185273
      6.48737     -7.34732      2.08207         0.291300     -1.079730     -0.984917
      6.48009     -7.41115      7.29997        -0.037917     -0.989042     -0.548876
      6.43830     -7.41161     12.43603         0.168850      0.555038      0.595008
      8.09040     -4.67837      1.96372         0.054919      1.303530     -0.235194
      7.88672     -4.66297      7.13637         0.451405      0.455633      0.959754
      8.15878     -4.63668     12.49316         0.614811      0.417667     -0.165260
      9.73875     -1.75767      1.93017        -0.611246     -0.154012      0.248927
      9.51527     -1.81976      7.20389        -0.023002     -0.174097     -1.115434
      9.50075     -1.74849     12.49768         0.691554     -0.280572      0.210597
     11.25833      0.96190      1.84941         0.812700     -0.241253      1.428394
     11.16225      0.92696      7.20730         0.861409     -0.141689     -0.636499
     11.20428      0.88808     12.36666         0.577874     -0.721698     -0.499591
     12.91170      3.75181      1.94703         0.763146      0.258179      0.550534
     12.89335      3.66920      7.24630        -0.481918      0.334344     -0.778512
     12.85310      3.72232     12.62022         0.088103     -0.008321     -0.657955
      8.04400    -10.24756      2.02828         0.239151      0.706489     -0.347608
      8.03236    -10.28950      7.23773         0.120565      0.465821      0.765382
      8.12840    -10.15074     12.41907        -0.419052      0.277049      0.603789
      9.66169     -7.50092      2.09665        -0.267155     -0.108770     -0.099374
      9.52735     -7.46340      7.17511         1.226507     -0.265817      0.022769
      9.82006     -7.48921     12.51902        -0.553315      0.358037      0.021889
     11.24621     -4.57528      1.99486        -0.135562     -0.411432      0.328075
     11.13104     -4.59331      7.27272         0.178545     -0.507166     -0.344279
     11.23630     -4.63846     12.38698        -0.180448      0.201919      0.895288
     12.88720     -1.82161      2.00228         0.907414     -0.305010      0.447242
     12.79452     -1.87711      7.24854         0.146532     -0.195659      0.133903
     12.81225     -1.84424     12.43883         0.332480      0.151119     -0.067738
     14.49204      0.89186      1.96297         0.371094      0.043494     -0.710865
     14.43056      0.83938      7.22845         0.351293      0.218769     -0.312333
     14.46387      0.94746     12.48415         0.118845      0.425367     -0.196716
      1.61162     -1.09750      4.63918         1.128010      1.477281     -0.085961
      1.55604     -1.02947      9.84216         0.797198      0.797065      0.004683
      1.63026     -0.90946     15.16862        -0.267183     -0.077116     -0.563156
      3.20096      1.86550      4.57740         0.583937      0.413155      0.331742
      3.18069      1.71827      9.73622         1.045037     -0.003948     -0.261224
      3.24204      1.82974     14.92754        -0.105359     -0.000928      1.999120
      4.84817      4.61705      4.63370        -1.664131      1.475618     -0.354669
      4.73450      4.62222      9.82419         0.364343     -0.044890      0.857371
      4.86197      4.62986     15.12874        -0.142391     -0.019339     -0.007484
      6.44095      7.36121      4.59336         0.425999     -0.563279     -0.221555
      6.47474      7.38767      9.80847        -0.417482     -0.193167     -0.025716
      6.39188      7.52927     15.07048         0.023582     -0.094893      0.660659
      8.15628     10.14813      4.60544        -0.164792     -0.168792      0.289697
      8.10312     10.18695      9.87038        -0.079929      0.643467     -0.135678
      8.02819     10.19752     15.13332         0.230784      0.558114     -0.116058
      3.35615     -3.66021      4.57253        -0.161535     -0.019894     -0.572933
      3.25378     -3.68239      9.86692        -0.123659      0.150482     -0.009456
      3.19148     -3.70482     15.06133        -0.225819     -0.085939      0.610208
      4.86038     -0.78072      4.54578         0.370015     -1.177225      0.050877
      4.75515     -0.99551      9.75227         0.577371     -0.478243      1.119942
      4.86550     -0.90548     15.14891         0.146819     -0.184380     -0.767610
      6.42787      1.94620      4.58685         1.136759      0.646232      0.208957
      6.34316      1.86297      9.73888        -0.606896     -1.029949      0.660776
      6.36549      1.83310     15.09612         1.116805     -0.068933     -0.880681
      8.01496      4.70591      4.52931         0.844551     -0.810469      0.538714
      7.94259      4.49179      9.88500        -0.060321      0.787929      0.389001
      8.05301      4.57411     15.13851         0.167756     -0.074175     -0.983677
      9.80678      7.42189      4.50753        -0.143350      0.383320      0.950525
      9.59013      7.41770      9.85398        -0.179489     -0.404613     -0.651906
      9.49941      7.38996     15.11466         0.741481      0.461314     -0.065591
      4.86985     -6.43951      4.54722         0.418475     -0.118599     -0.098095
      4.77656     -6.48855      9.86249         0.167725     -0.547592     -0.330961
      4.78111     -6.55457     15.04274         0.062716      0.493481     -0.034310
      6.58090     -3.53666      4.55772        -0.527342     -0.660953     -0.853577
      6.49655     -3.76614      9.84903        -0.790349     -0.168800     -0.365400
      6.45726     -3.74013     15.11988        -0.236182     -0.762974     -1.626837
      8.02071     -0.71483      4.55000         1.158819     -0.278850      0.470333
      7.93824     -0.87586      9.82788        -0.330886     -1.493088     -0.223400
      7.97778     -0.79176     15.09490         0.083121     -0.162876     -0.578973
      9.75438      1.95036      4.67103         0.377565     -0.689049     -0.159001
      9.55441      1.72583      9.63436         0.286638      0.002026      2.483158
      9.64062      1.76160     14.96995        -0.187592      0.308920     -0.363829
     11.25027      4.65153      4.61268         0.872105      0.343177      0.167754
     11.25684      4.53678      9.94896        -0.583495      0.701936     -0.514611
     11.25226      4.61770     15.09987        -0.488548     -0.658833     -0.331632
      6.54612     -9.24227      4.65981        -1.043967     -0.436914     -0.294816
      6.45580     -9.29493      9.92772        -0.522555     -0.367184     -0.899459
      6.42558     -9.24389     15.15152         0.392633     -0.034522     -0.117431
      8.02783     -6.41537      4.62191        -0.428754     -0.564048     -0.201239
      8.07019     -6.50156      9.93797         0.526552      0.048240     -0.487674
      8.11207     -6.52706     15.17328         0.029528      0.326595     -0.913034
      9.71023     -3.56846      4.58458        -1.212588      0.414290     -0.272752
      9.58575     -3.64313      9.81921         0.316910      0.108327     -0.326709
      9.57747     -3.68044     15.09233         0.500978      0.280398     -0.019786
     11.32071     -0.87767      4.62027         0.112417     -1.202974      0.188611
     11.09934     -1.00588      9.68143         0.418049     -0.737611      1.463731
     11.26243     -0.99199     15.09483        -1.364055      0.449305     -1.177468
     13.00002      1.88037      4.52675        -0.064263     -0.850268      0.169945
     12.80037      1.87990      9.83398         0.062684     -0.518630      0.825229
     12.83707      1.82600     15.05647        -0.031802     -0.222721     -0.078239
      8.14537    -12.08185      4.53284        -0.492289      0.008948     -0.067100
      8.01152    -12.06387      9.79246         0.043497     -0.028771     -0.167928
      7.97800    -12.06428     14.99973         1.009429      0.170308      0.743849
      9.69599     -9.31178      4.73291        -0.406359     -0.068305     -0.246692
      9.75601     -9.29900      9.88471        -0.079314     -0.390783     -0.639089
      9.68970     -9.43195     15.20261         0.496406      0.850921     -0.660909
     11.27728     -6.47278      4.56131        -0.845051     -0.318556      0.971320
     11.34631     -6.47865      9.88934        -0.790300     -0.360637     -0.762092
     11.26946     -6.51954     15.17171        -0.673235      0.042950     -0.264576
     12.82799     -3.72886      4.60587         0.483747     -0.534886      0.425165
     12.83322     -3.75074      9.83884        -0.090051      0.078078      0.088843
     12.71625     -3.69794     15.08251         1.019374      0.021565     -0.483960
     14.54781     -0.92958      4.68863         0.280243     -1.452316     -0.307142
     14.41589     -0.95214      9.88362        -0.389953     -0.068399     -0.159918
     14.45555     -0.96711     15.13767         0.124064     -0.362120     -0.681313
 -----------------------------------------------------------------------------------
    total drift:                                0.030331     -0.016548      0.046818


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.83504386 eV

  energy  without entropy=    -1807.83504386  energy(sigma->0) =    -1807.83504386
 


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


    POTLOK:  cpu time      1.1644: real time      1.1683


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.921491    1.220320
  FORCE total and by dimension   21.136562    2.848254
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5814: real time     10.9388
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135935.95 KBytes
  max/ min on nodes  :       6990.93       4296.57

    ORTHCH:  cpu time      0.7069: real time      0.7115
     LOOP+:  cpu time    121.2265: real time    122.4115


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


    POTLOK:  cpu time      0.1418: real time      0.1432
    SETDIJ:  cpu time      0.9937: real time      0.9962
     EDDAV:  cpu time      5.8992: real time      5.9476
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1358: real time      0.1364
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.1747: real time      7.2277

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6247324E+01  (-0.1550691E+03)
 number of electron    1200.0000034 magnetization       0.0019858
 augmentation part      -31.6087619 magnetization       0.0018033

  free energy =  -0.181408232733E+04  energy without entropy=  -0.181408232733E+04


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




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


    POTLOK:  cpu time      0.1664: real time      0.1675
    SETDIJ:  cpu time      1.0037: real time      1.0065
    EDDIAG:  cpu time      0.7485: real time      0.7534
  RMM-DIIS:  cpu time      3.4195: real time      3.4442
    ORTHCH:  cpu time      0.1614: real time      0.1624
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.1324: real time      0.1329
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6380: real time      5.6730

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2692360E+01  (-0.3623805E+01)
 number of electron    1200.0000034 magnetization       0.0015201
 augmentation part      -31.6327626 magnetization       0.0017504

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0588
  1.0588

  free energy =  -0.181677468769E+04  energy without entropy=  -0.181677468769E+04


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




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


    POTLOK:  cpu time      0.1412: real time      0.1422
    SETDIJ:  cpu time      0.9989: real time      1.0017
    EDDIAG:  cpu time      0.7426: real time      0.7475
  RMM-DIIS:  cpu time      3.5609: real time      3.5875
    ORTHCH:  cpu time      0.1549: real time      0.1560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1323: real time      0.1329
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7343: real time      5.7714

 eigenvalue-minimisations  :  3509
 total energy-change (2. order) :-0.2622793E-01  (-0.4423064E+00)
 number of electron    1200.0000034 magnetization       0.0010433
 augmentation part      -31.6683913 magnetization       0.0018190

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3075
  1.3075  1.3075

  free energy =  -0.181680091562E+04  energy without entropy=  -0.181680091562E+04


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




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


    POTLOK:  cpu time      0.1429: real time      0.1439
    SETDIJ:  cpu time      0.9951: real time      0.9979
    EDDIAG:  cpu time      0.7974: real time      0.8036
  RMM-DIIS:  cpu time      3.5408: real time      3.5739
    ORTHCH:  cpu time      0.2084: real time      0.2093
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1402: real time      0.1409
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8300: real time      5.8749

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.1274755E+00  (-0.7659794E-01)
 number of electron    1200.0000034 magnetization       0.0005787
 augmentation part      -31.7948262 magnetization       0.0013323

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5121
  2.1537  0.9677  1.4149

  free energy =  -0.181667344007E+04  energy without entropy=  -0.181667344007E+04


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




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


    POTLOK:  cpu time      0.1608: real time      0.1618
    SETDIJ:  cpu time      0.9969: real time      0.9996
    EDDIAG:  cpu time      0.7355: real time      0.7402
  RMM-DIIS:  cpu time      3.5153: real time      3.5417
    ORTHCH:  cpu time      0.1600: real time      0.1609
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1317: real time      0.1323
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7038: real time      5.7403

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) : 0.4663899E-02  (-0.2941001E-01)
 number of electron    1200.0000034 magnetization       0.0003992
 augmentation part      -31.8516767 magnetization       0.0007593

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4745
  2.2064  0.8927  1.3994  1.3994

  free energy =  -0.181666877618E+04  energy without entropy=  -0.181666877618E+04


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




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


    POTLOK:  cpu time      0.1420: real time      0.1430
    SETDIJ:  cpu time      0.9942: real time      0.9968
    EDDIAG:  cpu time      0.7281: real time      0.7327
  RMM-DIIS:  cpu time      3.7143: real time      3.7423
    ORTHCH:  cpu time      0.1642: real time      0.1651
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1321: real time      0.1329
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8787: real time      5.9168

 eigenvalue-minimisations  :  3671
 total energy-change (2. order) :-0.3586940E-02  (-0.6707562E-02)
 number of electron    1200.0000034 magnetization       0.0002662
 augmentation part      -31.8137489 magnetization       0.0004711

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4254
  2.5314  1.4639  1.4639  0.9206  0.7471

  free energy =  -0.181667236312E+04  energy without entropy=  -0.181667236312E+04


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




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


    POTLOK:  cpu time      0.1783: real time      0.1803
    SETDIJ:  cpu time      1.0061: real time      1.0087
    EDDIAG:  cpu time      0.7300: real time      0.7347
  RMM-DIIS:  cpu time      3.6526: real time      3.6797
    ORTHCH:  cpu time      0.1551: real time      0.1560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1310: real time      0.1316
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8573: real time      5.8954

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.7801347E-03  (-0.9359944E-03)
 number of electron    1200.0000034 magnetization       0.0001697
 augmentation part      -31.8077957 magnetization       0.0002913

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4452
  2.8701  1.7158  1.2080  1.2080  0.9744  0.6947

  free energy =  -0.181667314325E+04  energy without entropy=  -0.181667314325E+04


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




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


    POTLOK:  cpu time      0.1589: real time      0.1602
    SETDIJ:  cpu time      0.9972: real time      0.9997
    EDDIAG:  cpu time      0.7300: real time      0.7349
  RMM-DIIS:  cpu time      3.5132: real time      3.5397
    ORTHCH:  cpu time      0.1585: real time      0.1595
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.5589: real time      5.5952

 eigenvalue-minimisations  :  3407
 total energy-change (2. order) :-0.4596569E-04  (-0.1590260E-03)
 number of electron    1200.0000034 magnetization       0.0001697
 augmentation part      -31.8077957 magnetization       0.0002913

  free energy =  -0.181667318922E+04  energy without entropy=  -0.181667318922E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.008   1.398   0.382   2.788
    2        1.009   1.390   0.376   2.775
    3        1.007   1.388   0.376   2.770
    4        1.014   1.442   0.401   2.856
    5        1.010   1.411   0.388   2.809
    6        1.006   1.386   0.374   2.766
    7        1.001   1.357   0.361   2.719
    8        1.000   1.363   0.365   2.728
    9        1.008   1.396   0.378   2.782
   10        0.997   1.320   0.345   2.662
   11        0.999   1.352   0.361   2.712
   12        1.004   1.363   0.363   2.730
   13        1.002   1.353   0.358   2.712
   14        0.998   1.333   0.350   2.681
   15        1.002   1.371   0.368   2.741
   16        1.010   1.417   0.387   2.815
   17        1.009   1.412   0.386   2.807
   18        1.003   1.373   0.368   2.744
   19        1.013   1.429   0.395   2.837
   20        1.019   1.461   0.409   2.888
   21        1.011   1.414   0.386   2.812
   22        1.010   1.410   0.386   2.806
   23        1.008   1.391   0.374   2.773
   24        1.012   1.410   0.383   2.805
   25        1.002   1.359   0.362   2.723
   26        1.001   1.364   0.364   2.729
   27        1.003   1.364   0.364   2.732
   28        0.998   1.348   0.359   2.705
   29        1.003   1.375   0.370   2.748
   30        1.002   1.365   0.364   2.731
   31        1.005   1.370   0.368   2.744
   32        1.013   1.422   0.390   2.824
   33        1.009   1.403   0.383   2.795
   34        1.008   1.396   0.378   2.782
   35        1.009   1.406   0.383   2.797
   36        1.009   1.399   0.381   2.790
   37        1.019   1.462   0.410   2.891
   38        1.009   1.404   0.382   2.795
   39        1.017   1.451   0.404   2.871
   40        1.010   1.400   0.379   2.790
   41        1.002   1.354   0.360   2.716
   42        1.007   1.388   0.375   2.770
   43        1.006   1.383   0.372   2.761
   44        1.003   1.371   0.369   2.743
   45        1.000   1.347   0.356   2.703
   46        1.005   1.380   0.372   2.756
   47        1.000   1.350   0.358   2.709
   48        0.998   1.335   0.350   2.684
   49        1.007   1.388   0.376   2.771
   50        1.012   1.418   0.387   2.818
   51        1.013   1.434   0.397   2.844
   52        1.015   1.446   0.403   2.864
   53        1.009   1.413   0.387   2.810
   54        1.007   1.397   0.379   2.784
   55        1.011   1.400   0.381   2.791
   56        1.006   1.390   0.378   2.774
   57        1.008   1.399   0.380   2.787
   58        1.000   1.348   0.357   2.705
   59        0.999   1.342   0.354   2.696
   60        0.996   1.334   0.353   2.683
   61        1.004   1.383   0.374   2.761
   62        1.001   1.356   0.362   2.719
   63        1.005   1.382   0.372   2.759
   64        1.004   1.388   0.378   2.771
   65        1.000   1.351   0.358   2.709
   66        1.002   1.349   0.355   2.705
   67        1.000   1.342   0.354   2.696
   68        1.004   1.380   0.373   2.756
   69        1.004   1.372   0.367   2.743
   70        1.005   1.382   0.372   2.759
   71        1.003   1.376   0.371   2.750
   72        1.001   1.356   0.360   2.718
   73        1.003   1.360   0.363   2.726
   74        0.999   1.342   0.354   2.695
   75        1.002   1.361   0.363   2.725
   76        1.000   1.350   0.358   2.708
   77        1.009   1.410   0.386   2.805
   78        1.002   1.365   0.364   2.732
   79        1.009   1.400   0.379   2.788
   80        1.019   1.462   0.411   2.891
   81        1.008   1.394   0.380   2.782
   82        0.999   1.345   0.356   2.700
   83        1.008   1.404   0.383   2.795
   84        1.006   1.391   0.376   2.773
   85        1.004   1.374   0.369   2.747
   86        0.996   1.317   0.344   2.657
   87        1.010   1.413   0.387   2.810
   88        1.007   1.394   0.378   2.779
   89        1.007   1.395   0.378   2.780
   90        0.997   1.321   0.344   2.662
   91        1.013   1.429   0.394   2.836
   92        1.008   1.401   0.381   2.789
   93        1.003   1.371   0.368   2.741
   94        1.004   1.370   0.367   2.742
   95        1.014   1.434   0.397   2.844
   96        1.011   1.412   0.386   2.809
   97        1.006   1.394   0.378   2.779
   98        1.012   1.413   0.387   2.812
   99        1.019   1.464   0.409   2.892
  100        1.001   1.358   0.362   2.721
  101        1.004   1.361   0.361   2.727
  102        1.004   1.383   0.373   2.761
  103        1.005   1.390   0.378   2.773
  104        1.005   1.381   0.372   2.758
  105        1.005   1.381   0.372   2.757
  106        1.007   1.400   0.382   2.788
  107        1.007   1.381   0.370   2.758
  108        1.000   1.346   0.357   2.702
  109        1.006   1.386   0.376   2.767
  110        1.007   1.387   0.374   2.768
  111        1.011   1.411   0.387   2.809
  112        1.007   1.382   0.373   2.761
  113        1.005   1.392   0.378   2.776
  114        1.010   1.410   0.385   2.806
  115        1.008   1.393   0.377   2.777
  116        1.007   1.382   0.375   2.764
  117        1.016   1.448   0.404   2.868
  118        1.008   1.396   0.377   2.781
  119        0.999   1.336   0.351   2.685
  120        1.003   1.370   0.367   2.740
  121        1.007   1.400   0.381   2.788
  122        1.001   1.367   0.366   2.734
  123        0.997   1.323   0.345   2.665
  124        1.010   1.415   0.388   2.813
  125        1.003   1.363   0.362   2.728
  126        0.993   1.293   0.332   2.618
  127        1.007   1.399   0.381   2.787
  128        1.004   1.375   0.370   2.750
  129        1.012   1.427   0.394   2.832
  130        1.005   1.379   0.370   2.755
  131        1.003   1.383   0.377   2.763
  132        1.013   1.433   0.397   2.843
  133        1.004   1.373   0.369   2.745
  134        0.998   1.333   0.349   2.680
  135        1.005   1.379   0.372   2.755
  136        1.004   1.375   0.370   2.749
  137        1.003   1.360   0.362   2.725
  138        1.004   1.367   0.366   2.737
  139        1.004   1.379   0.371   2.754
  140        1.007   1.404   0.385   2.795
  141        1.001   1.356   0.359   2.716
  142        1.003   1.374   0.370   2.747
  143        1.006   1.385   0.374   2.766
  144        1.002   1.364   0.364   2.730
  145        1.008   1.397   0.379   2.784
  146        0.998   1.339   0.354   2.691
  147        0.997   1.315   0.342   2.654
  148        1.004   1.382   0.372   2.758
  149        1.001   1.367   0.367   2.735
  150        0.993   1.307   0.339   2.640
  151        1.241   2.431   0.000   3.672
  152        1.240   2.449   0.000   3.689
  153        1.241   2.437   0.000   3.677
  154        1.240   2.448   0.000   3.688
  155        1.239   2.452   0.000   3.692
  156        1.240   2.458   0.000   3.698
  157        1.240   2.452   0.000   3.692
  158        1.241   2.439   0.000   3.680
  159        1.240   2.445   0.000   3.686
  160        1.241   2.431   0.000   3.672
  161        1.242   2.420   0.000   3.662
  162        1.242   2.439   0.000   3.680
  163        1.240   2.450   0.000   3.690
  164        1.240   2.450   0.000   3.690
  165        1.241   2.439   0.000   3.680
  166        1.240   2.459   0.000   3.699
  167        1.239   2.466   0.000   3.705
  168        1.240   2.454   0.000   3.695
  169        1.240   2.449   0.000   3.689
  170        1.239   2.466   0.000   3.706
  171        1.239   2.450   0.000   3.689
  172        1.240   2.457   0.000   3.697
  173        1.240   2.467   0.000   3.707
  174        1.240   2.471   0.000   3.710
  175        1.241   2.448   0.000   3.689
  176        1.241   2.431   0.000   3.671
  177        1.240   2.448   0.000   3.688
  178        1.240   2.449   0.000   3.688
  179        1.240   2.447   0.000   3.687
  180        1.240   2.447   0.000   3.687
  181        1.241   2.445   0.000   3.686
  182        1.242   2.456   0.000   3.698
  183        1.240   2.447   0.000   3.687
  184        1.241   2.453   0.000   3.694
  185        1.239   2.462   0.000   3.701
  186        1.242   2.439   0.000   3.681
  187        1.241   2.449   0.000   3.689
  188        1.240   2.472   0.000   3.712
  189        1.239   2.455   0.000   3.695
  190        1.240   2.466   0.000   3.706
  191        1.241   2.449   0.000   3.690
  192        1.240   2.448   0.000   3.688
  193        1.240   2.459   0.000   3.698
  194        1.241   2.436   0.000   3.676
  195        1.241   2.443   0.000   3.684
  196        1.240   2.460   0.000   3.700
  197        1.241   2.441   0.000   3.682
  198        1.241   2.430   0.000   3.671
  199        1.239   2.467   0.000   3.706
  200        1.241   2.458   0.000   3.699
  201        1.241   2.438   0.000   3.680
  202        1.240   2.464   0.000   3.703
  203        1.239   2.449   0.000   3.689
  204        1.241   2.447   0.000   3.688
  205        1.240   2.458   0.000   3.698
  206        1.241   2.450   0.000   3.691
  207        1.241   2.434   0.000   3.675
  208        1.240   2.437   0.000   3.677
  209        1.240   2.440   0.000   3.680
  210        1.242   2.442   0.000   3.684
  211        1.240   2.452   0.000   3.691
  212        1.240   2.451   0.000   3.691
  213        1.241   2.443   0.000   3.683
  214        1.241   2.446   0.000   3.687
  215        1.241   2.437   0.000   3.678
  216        1.241   2.460   0.000   3.701
  217        1.240   2.450   0.000   3.690
  218        1.241   2.435   0.000   3.676
  219        1.241   2.438   0.000   3.679
  220        1.240   2.453   0.000   3.693
  221        1.240   2.453   0.000   3.693
  222        1.241   2.433   0.000   3.673
  223        1.240   2.451   0.000   3.691
  224        1.241   2.446   0.000   3.687
  225        1.241   2.434   0.000   3.674
  226        1.241   2.460   0.000   3.701
  227        1.240   2.458   0.000   3.698
  228        1.240   2.439   0.000   3.679
  229        1.240   2.462   0.000   3.702
  230        1.241   2.434   0.000   3.676
  231        1.241   2.440   0.000   3.681
  232        1.240   2.451   0.000   3.691
  233        1.240   2.462   0.000   3.702
  234        1.240   2.453   0.000   3.693
  235        1.242   2.431   0.000   3.673
  236        1.240   2.440   0.000   3.680
  237        1.241   2.442   0.000   3.683
  238        1.241   2.455   0.000   3.696
  239        1.240   2.455   0.000   3.695
  240        1.240   2.432   0.000   3.673
  241        1.240   2.457   0.000   3.696
  242        1.241   2.448   0.000   3.689
  243        1.240   2.439   0.000   3.679
  244        1.240   2.462   0.000   3.702
  245        1.240   2.450   0.000   3.690
  246        1.240   2.474   0.000   3.714
  247        1.239   2.475   0.000   3.714
  248        1.240   2.465   0.000   3.705
  249        1.240   2.447   0.000   3.687
  250        1.240   2.463   0.000   3.704
  251        1.241   2.447   0.000   3.688
  252        1.241   2.443   0.000   3.684
  253        1.241   2.447   0.000   3.688
  254        1.240   2.441   0.000   3.681
  255        1.241   2.446   0.000   3.687
  256        1.240   2.441   0.000   3.682
  257        1.241   2.442   0.000   3.683
  258        1.241   2.431   0.000   3.671
  259        1.242   2.459   0.000   3.700
  260        1.240   2.449   0.000   3.689
  261        1.240   2.437   0.000   3.677
  262        1.240   2.443   0.000   3.683
  263        1.239   2.470   0.000   3.709
  264        1.241   2.464   0.000   3.706
  265        1.241   2.437   0.000   3.678
  266        1.241   2.458   0.000   3.699
  267        1.241   2.450   0.000   3.691
  268        1.240   2.441   0.000   3.682
  269        1.241   2.434   0.000   3.676
  270        1.240   2.462   0.000   3.702
  271        1.240   2.436   0.000   3.676
  272        1.240   2.435   0.000   3.675
  273        1.240   2.446   0.000   3.686
  274        1.240   2.451   0.000   3.691
  275        1.241   2.439   0.000   3.680
  276        1.241   2.435   0.000   3.676
  277        1.241   2.441   0.000   3.682
  278        1.241   2.443   0.000   3.684
  279        1.240   2.452   0.000   3.692
  280        1.241   2.428   0.000   3.669
  281        1.241   2.443   0.000   3.684
  282        1.240   2.460   0.000   3.701
  283        1.241   2.437   0.000   3.678
  284        1.241   2.440   0.000   3.681
  285        1.240   2.452   0.000   3.693
  286        1.241   2.443   0.000   3.685
  287        1.241   2.443   0.000   3.684
  288        1.241   2.431   0.000   3.672
  289        1.240   2.461   0.000   3.701
  290        1.241   2.454   0.000   3.695
  291        1.241   2.442   0.000   3.682
  292        1.240   2.445   0.000   3.686
  293        1.241   2.449   0.000   3.689
  294        1.240   2.441   0.000   3.681
  295        1.241   2.444   0.000   3.685
  296        1.240   2.446   0.000   3.687
  297        1.242   2.436   0.000   3.678
  298        1.240   2.436   0.000   3.676
  299        1.241   2.437   0.000   3.677
  300        1.240   2.444   0.000   3.684
--------------------------------------------------
tot        336.882 574.482  55.919 967.282



 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      0.1277: real time      0.1283
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8386: real time      1.8499
    FORCOR:  cpu time      1.1844: real time      1.1892
    FORHAR:  cpu time      0.0706: real time      0.0709
    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  =     -1816.67318922 eV

  energy  without entropy=    -1816.67318922  energy(sigma->0) =    -1816.67318922
 
 d Force = 0.9085354E+01[-0.338E+01, 0.216E+02]  d Energy = 0.8838145E+01 0.247E+00
 d Force = 0.2638116E+02[-0.220E+02, 0.748E+02]  d Ewald  = 0.2593027E+02 0.451E+00


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


    POTLOK:  cpu time      1.1623: real time      1.1658


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.726955    0.706963
  FORCE total and by dimension   12.244960    1.457762
  Stress total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -8.838145  1 .order   -9.085354  -21.552611    3.381904
  (g-gl).g = 0.216E+02      g.g   = 0.216E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.216E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.85708  (harmonic =   0.86437) maximal distance =0.11096722
 next E    = -1816.915578   (d E  =  -9.08053)


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


    WAVPRE:  cpu time      0.0747: real time      0.1136
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135944.87 KBytes
  max/ min on nodes  :       6990.39       4299.62

    ORTHCH:  cpu time      0.7148: real time      0.7194
     LOOP+:  cpu time     52.6492: real time     53.0480


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


    POTLOK:  cpu time      0.1412: real time      0.1426
    SETDIJ:  cpu time      1.0108: real time      1.0134
     EDDAV:  cpu time      6.6600: real time      6.7068
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1333: real time      0.1339
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.9492: real time      8.0005

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.1940724E+00  (-0.3195747E+01)
 number of electron    1200.0000038 magnetization       0.0000953
 augmentation part      -31.8284207 magnetization       0.0001031

  free energy =  -0.181686721567E+04  energy without entropy=  -0.181686721567E+04


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




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


    POTLOK:  cpu time      0.1441: real time      0.1806
    SETDIJ:  cpu time      1.0022: real time      1.0049
    EDDIAG:  cpu time      0.7432: real time      0.7481
  RMM-DIIS:  cpu time      3.4152: real time      3.4405
    ORTHCH:  cpu time      0.1613: real time      0.1624
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1335: real time      0.1341
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6028: real time      5.6739

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4814924E-01  (-0.6699693E-01)
 number of electron    1200.0000038 magnetization       0.0000719
 augmentation part      -31.8235392 magnetization       0.0000333

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1026
  1.1026

  free energy =  -0.181691536492E+04  energy without entropy=  -0.181691536492E+04


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




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


    POTLOK:  cpu time      0.1430: real time      0.1440
    SETDIJ:  cpu time      0.9997: real time      1.0025
    EDDIAG:  cpu time      0.7344: real time      0.7393
  RMM-DIIS:  cpu time      3.5919: real time      3.6180
    ORTHCH:  cpu time      0.1569: real time      0.1579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1323: real time      0.1329
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7621: real time      5.7986

 eigenvalue-minimisations  :  3528
 total energy-change (2. order) : 0.1352778E-03  (-0.8322766E-02)
 number of electron    1200.0000038 magnetization       0.0000446
 augmentation part      -31.8214633 magnetization       0.0000113

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3888
  1.3888  1.3888

  free energy =  -0.181691522964E+04  energy without entropy=  -0.181691522964E+04


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




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


    POTLOK:  cpu time      0.1779: real time      0.1790
    SETDIJ:  cpu time      0.9951: real time      0.9978
    EDDIAG:  cpu time      0.7332: real time      0.7382
  RMM-DIIS:  cpu time      3.4105: real time      3.4351
    ORTHCH:  cpu time      0.1666: real time      0.1678
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1328: real time      0.1335
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6199: real time      5.6554

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2463159E-02  (-0.1694405E-02)
 number of electron    1200.0000038 magnetization       0.0000288
 augmentation part      -31.8251679 magnetization      -0.0000124

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4535
  2.2308  1.0648  1.0648

  free energy =  -0.181691276648E+04  energy without entropy=  -0.181691276648E+04


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




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


    POTLOK:  cpu time      0.1419: real time      0.1430
    SETDIJ:  cpu time      1.0032: real time      1.0058
    EDDIAG:  cpu time      0.7315: real time      0.7363
  RMM-DIIS:  cpu time      3.8438: real time      3.8737
    ORTHCH:  cpu time      0.1542: real time      0.1553
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1319: real time      0.1326
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.0109: real time      6.0512

 eigenvalue-minimisations  :  3721
 total energy-change (2. order) :-0.2450964E-03  (-0.5062117E-03)
 number of electron    1200.0000038 magnetization       0.0000201
 augmentation part      -31.8259718 magnetization      -0.0000037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4407
  2.3675  1.2638  1.2638  0.8678

  free energy =  -0.181691301158E+04  energy without entropy=  -0.181691301158E+04


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




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


    POTLOK:  cpu time      0.1683: real time      0.1694
    SETDIJ:  cpu time      0.9989: real time      1.0016
    EDDIAG:  cpu time      0.7368: real time      0.7421
  RMM-DIIS:  cpu time      2.6354: real time      2.6553
    ORTHCH:  cpu time      0.1560: real time      0.1570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6966: real time      4.7265

 eigenvalue-minimisations  :  2498
 total energy-change (2. order) :-0.2909215E-04  (-0.6087480E-04)
 number of electron    1200.0000038 magnetization       0.0000201
 augmentation part      -31.8259718 magnetization      -0.0000037

  free energy =  -0.181691304067E+04  energy without entropy=  -0.181691304067E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.008   1.397   0.381   2.786
    2        1.009   1.390   0.376   2.775
    3        1.006   1.381   0.372   2.758
    4        1.013   1.437   0.398   2.849
    5        1.009   1.409   0.387   2.805
    6        1.006   1.382   0.372   2.760
    7        1.000   1.354   0.360   2.714
    8        1.000   1.360   0.364   2.724
    9        1.009   1.398   0.379   2.785
   10        0.997   1.318   0.344   2.659
   11        1.000   1.355   0.362   2.716
   12        1.003   1.359   0.362   2.724
   13        1.002   1.356   0.360   2.718
   14        0.998   1.335   0.351   2.683
   15        1.001   1.364   0.364   2.730
   16        1.010   1.413   0.386   2.809
   17        1.008   1.408   0.384   2.801
   18        1.003   1.376   0.370   2.749
   19        1.014   1.440   0.400   2.855
   20        1.017   1.450   0.403   2.870
   21        1.011   1.415   0.387   2.814
   22        1.010   1.416   0.388   2.814
   23        1.009   1.390   0.374   2.772
   24        1.012   1.412   0.384   2.808
   25        1.002   1.359   0.362   2.723
   26        1.000   1.358   0.362   2.720
   27        1.004   1.368   0.366   2.738
   28        0.998   1.343   0.356   2.697
   29        1.004   1.380   0.373   2.757
   30        1.001   1.358   0.361   2.720
   31        1.005   1.370   0.368   2.744
   32        1.013   1.425   0.392   2.830
   33        1.009   1.396   0.380   2.785
   34        1.007   1.396   0.379   2.783
   35        1.008   1.399   0.379   2.786
   36        1.008   1.399   0.381   2.788
   37        1.018   1.455   0.406   2.879
   38        1.010   1.408   0.384   2.802
   39        1.016   1.448   0.403   2.867
   40        1.010   1.399   0.379   2.788
   41        1.002   1.352   0.360   2.714
   42        1.006   1.383   0.373   2.762
   43        1.006   1.383   0.371   2.760
   44        1.002   1.368   0.368   2.738
   45        1.000   1.347   0.356   2.703
   46        1.004   1.375   0.369   2.748
   47        1.001   1.356   0.361   2.718
   48        0.998   1.333   0.350   2.681
   49        1.007   1.393   0.378   2.779
   50        1.013   1.421   0.389   2.823
   51        1.014   1.437   0.399   2.850
   52        1.013   1.430   0.396   2.839
   53        1.009   1.410   0.385   2.805
   54        1.007   1.392   0.378   2.777
   55        1.010   1.394   0.378   2.782
   56        1.005   1.381   0.374   2.759
   57        1.009   1.406   0.383   2.798
   58        0.999   1.340   0.353   2.692
   59        0.999   1.342   0.354   2.696
   60        0.997   1.338   0.355   2.690
   61        1.005   1.388   0.376   2.769
   62        1.002   1.361   0.365   2.727
   63        1.005   1.381   0.372   2.758
   64        1.004   1.383   0.376   2.763
   65        1.000   1.351   0.358   2.709
   66        1.000   1.344   0.353   2.697
   67        1.000   1.344   0.355   2.698
   68        1.004   1.384   0.375   2.763
   69        1.004   1.376   0.369   2.749
   70        1.005   1.379   0.371   2.755
   71        1.003   1.369   0.367   2.739
   72        1.002   1.364   0.364   2.729
   73        1.003   1.361   0.363   2.727
   74        0.999   1.339   0.352   2.690
   75        1.002   1.362   0.364   2.728
   76        1.000   1.348   0.357   2.704
   77        1.010   1.413   0.387   2.810
   78        1.002   1.358   0.361   2.721
   79        1.010   1.402   0.380   2.792
   80        1.017   1.453   0.406   2.876
   81        1.009   1.401   0.383   2.792
   82        0.998   1.339   0.353   2.690
   83        1.008   1.406   0.384   2.798
   84        1.006   1.394   0.378   2.778
   85        1.003   1.371   0.368   2.742
   86        0.995   1.307   0.339   2.642
   87        1.012   1.423   0.391   2.825
   88        1.007   1.397   0.380   2.784
   89        1.008   1.400   0.381   2.789
   90        0.996   1.318   0.343   2.657
   91        1.013   1.430   0.394   2.837
   92        1.009   1.406   0.383   2.797
   93        1.002   1.369   0.367   2.738
   94        1.004   1.370   0.367   2.741
   95        1.014   1.436   0.397   2.847
   96        1.011   1.413   0.385   2.810
   97        1.007   1.397   0.379   2.783
   98        1.012   1.419   0.389   2.819
   99        1.018   1.458   0.406   2.882
  100        1.001   1.361   0.363   2.726
  101        1.006   1.376   0.368   2.750
  102        1.003   1.376   0.370   2.749
  103        1.006   1.394   0.380   2.780
  104        1.004   1.373   0.368   2.745
  105        1.005   1.384   0.373   2.763
  106        1.008   1.407   0.385   2.801
  107        1.007   1.386   0.372   2.765
  108        0.999   1.340   0.354   2.693
  109        1.005   1.385   0.375   2.765
  110        1.007   1.383   0.372   2.762
  111        1.010   1.403   0.383   2.797
  112        1.005   1.375   0.369   2.750
  113        1.005   1.391   0.377   2.773
  114        1.012   1.414   0.387   2.812
  115        1.009   1.397   0.378   2.784
  116        1.007   1.385   0.376   2.768
  117        1.015   1.449   0.404   2.868
  118        1.008   1.394   0.376   2.777
  119        0.998   1.329   0.347   2.675
  120        1.002   1.368   0.367   2.737
  121        1.006   1.392   0.377   2.775
  122        1.000   1.360   0.363   2.723
  123        0.996   1.320   0.344   2.660
  124        1.011   1.422   0.391   2.824
  125        1.004   1.369   0.365   2.737
  126        0.992   1.285   0.329   2.606
  127        1.006   1.394   0.378   2.779
  128        1.004   1.372   0.369   2.745
  129        1.011   1.419   0.390   2.819
  130        1.006   1.382   0.371   2.759
  131        1.004   1.392   0.381   2.777
  132        1.012   1.426   0.393   2.832
  133        1.004   1.372   0.368   2.744
  134        0.998   1.337   0.351   2.687
  135        1.004   1.378   0.372   2.754
  136        1.005   1.380   0.373   2.758
  137        1.003   1.359   0.362   2.723
  138        1.004   1.370   0.367   2.741
  139        1.004   1.377   0.370   2.751
  140        1.006   1.399   0.382   2.788
  141        1.001   1.353   0.358   2.712
  142        1.003   1.378   0.372   2.754
  143        1.005   1.376   0.369   2.750
  144        1.002   1.361   0.363   2.726
  145        1.008   1.399   0.380   2.787
  146        0.999   1.339   0.354   2.691
  147        0.997   1.312   0.341   2.649
  148        1.003   1.377   0.370   2.750
  149        1.001   1.363   0.365   2.728
  150        0.993   1.303   0.337   2.633
  151        1.241   2.430   0.000   3.671
  152        1.241   2.448   0.000   3.688
  153        1.241   2.436   0.000   3.677
  154        1.240   2.446   0.000   3.687
  155        1.239   2.455   0.000   3.695
  156        1.240   2.458   0.000   3.699
  157        1.240   2.451   0.000   3.691
  158        1.241   2.439   0.000   3.680
  159        1.240   2.449   0.000   3.689
  160        1.241   2.433   0.000   3.674
  161        1.242   2.417   0.000   3.659
  162        1.242   2.436   0.000   3.677
  163        1.240   2.451   0.000   3.691
  164        1.240   2.454   0.000   3.695
  165        1.241   2.435   0.000   3.676
  166        1.240   2.458   0.000   3.698
  167        1.239   2.467   0.000   3.706
  168        1.240   2.454   0.000   3.694
  169        1.240   2.445   0.000   3.686
  170        1.239   2.467   0.000   3.707
  171        1.240   2.450   0.000   3.689
  172        1.240   2.452   0.000   3.693
  173        1.240   2.467   0.000   3.707
  174        1.240   2.468   0.000   3.708
  175        1.241   2.448   0.000   3.688
  176        1.241   2.429   0.000   3.670
  177        1.240   2.451   0.000   3.691
  178        1.240   2.454   0.000   3.694
  179        1.240   2.449   0.000   3.689
  180        1.240   2.446   0.000   3.687
  181        1.241   2.446   0.000   3.687
  182        1.242   2.452   0.000   3.694
  183        1.241   2.449   0.000   3.689
  184        1.241   2.446   0.000   3.687
  185        1.239   2.461   0.000   3.700
  186        1.242   2.436   0.000   3.678
  187        1.241   2.451   0.000   3.691
  188        1.240   2.469   0.000   3.709
  189        1.239   2.459   0.000   3.698
  190        1.240   2.462   0.000   3.703
  191        1.241   2.451   0.000   3.692
  192        1.240   2.451   0.000   3.690
  193        1.240   2.457   0.000   3.697
  194        1.241   2.431   0.000   3.672
  195        1.241   2.442   0.000   3.683
  196        1.240   2.459   0.000   3.699
  197        1.241   2.442   0.000   3.683
  198        1.241   2.424   0.000   3.665
  199        1.239   2.467   0.000   3.706
  200        1.242   2.451   0.000   3.693
  201        1.242   2.445   0.000   3.686
  202        1.240   2.456   0.000   3.697
  203        1.239   2.454   0.000   3.693
  204        1.241   2.447   0.000   3.688
  205        1.241   2.452   0.000   3.692
  206        1.241   2.450   0.000   3.691
  207        1.241   2.438   0.000   3.679
  208        1.240   2.439   0.000   3.679
  209        1.240   2.437   0.000   3.677
  210        1.242   2.441   0.000   3.682
  211        1.240   2.452   0.000   3.691
  212        1.240   2.451   0.000   3.690
  213        1.241   2.441   0.000   3.682
  214        1.241   2.446   0.000   3.686
  215        1.242   2.437   0.000   3.679
  216        1.241   2.452   0.000   3.693
  217        1.240   2.450   0.000   3.690
  218        1.241   2.430   0.000   3.671
  219        1.241   2.437   0.000   3.678
  220        1.240   2.454   0.000   3.694
  221        1.240   2.452   0.000   3.692
  222        1.241   2.430   0.000   3.671
  223        1.240   2.449   0.000   3.689
  224        1.241   2.442   0.000   3.683
  225        1.241   2.435   0.000   3.676
  226        1.241   2.457   0.000   3.698
  227        1.240   2.457   0.000   3.698
  228        1.240   2.442   0.000   3.682
  229        1.240   2.464   0.000   3.704
  230        1.241   2.439   0.000   3.680
  231        1.241   2.442   0.000   3.683
  232        1.240   2.451   0.000   3.691
  233        1.240   2.460   0.000   3.700
  234        1.240   2.448   0.000   3.688
  235        1.242   2.429   0.000   3.671
  236        1.240   2.442   0.000   3.683
  237        1.241   2.445   0.000   3.686
  238        1.241   2.449   0.000   3.690
  239        1.240   2.453   0.000   3.694
  240        1.240   2.431   0.000   3.672
  241        1.240   2.457   0.000   3.696
  242        1.240   2.450   0.000   3.690
  243        1.240   2.437   0.000   3.677
  244        1.240   2.463   0.000   3.703
  245        1.240   2.454   0.000   3.694
  246        1.240   2.471   0.000   3.711
  247        1.239   2.474   0.000   3.713
  248        1.240   2.465   0.000   3.705
  249        1.240   2.455   0.000   3.695
  250        1.240   2.463   0.000   3.703
  251        1.241   2.441   0.000   3.682
  252        1.241   2.442   0.000   3.683
  253        1.241   2.448   0.000   3.689
  254        1.240   2.443   0.000   3.683
  255        1.241   2.443   0.000   3.685
  256        1.240   2.444   0.000   3.685
  257        1.241   2.443   0.000   3.684
  258        1.241   2.427   0.000   3.668
  259        1.242   2.455   0.000   3.697
  260        1.240   2.450   0.000   3.690
  261        1.240   2.444   0.000   3.683
  262        1.240   2.448   0.000   3.688
  263        1.239   2.466   0.000   3.705
  264        1.241   2.463   0.000   3.704
  265        1.241   2.438   0.000   3.679
  266        1.241   2.454   0.000   3.695
  267        1.241   2.453   0.000   3.694
  268        1.240   2.440   0.000   3.681
  269        1.242   2.432   0.000   3.673
  270        1.240   2.459   0.000   3.699
  271        1.240   2.437   0.000   3.677
  272        1.240   2.438   0.000   3.679
  273        1.240   2.446   0.000   3.686
  274        1.240   2.453   0.000   3.693
  275        1.241   2.436   0.000   3.677
  276        1.241   2.433   0.000   3.674
  277        1.241   2.443   0.000   3.684
  278        1.241   2.447   0.000   3.688
  279        1.239   2.455   0.000   3.694
  280        1.241   2.432   0.000   3.673
  281        1.241   2.447   0.000   3.689
  282        1.240   2.464   0.000   3.704
  283        1.241   2.436   0.000   3.678
  284        1.241   2.438   0.000   3.679
  285        1.240   2.450   0.000   3.690
  286        1.241   2.443   0.000   3.685
  287        1.241   2.438   0.000   3.679
  288        1.241   2.432   0.000   3.673
  289        1.240   2.463   0.000   3.703
  290        1.241   2.455   0.000   3.696
  291        1.241   2.442   0.000   3.682
  292        1.240   2.445   0.000   3.685
  293        1.241   2.449   0.000   3.690
  294        1.240   2.441   0.000   3.682
  295        1.241   2.441   0.000   3.682
  296        1.240   2.447   0.000   3.687
  297        1.242   2.431   0.000   3.674
  298        1.240   2.436   0.000   3.677
  299        1.241   2.434   0.000   3.675
  300        1.240   2.443   0.000   3.683
--------------------------------------------------
tot        336.865 574.300  55.857 967.022



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4       -0.000   0.000   0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000  -0.000  -0.000   0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000  -0.000  -0.000
   97       -0.000   0.000  -0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000   0.000   0.000
  139        0.000  -0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000   0.000   0.000   0.000
  253        0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.0571
    FORNL :  cpu time      1.7865: real time      1.7984
    FORCOR:  cpu time      1.1859: real time      1.1896
    FORHAR:  cpu time      0.0707: real time      0.0709
    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  =     -1816.91304067 eV

  energy  without entropy=    -1816.91304067  energy(sigma->0) =    -1816.91304067
 
 d Force = 0.2396913E+00[-0.395E-02, 0.483E+00]  d Energy = 0.2398515E+00-0.160E-03
 d Force = 0.2183369E+01[ 0.122E+01, 0.315E+01]  d Ewald  = 0.2184676E+01-0.131E-02


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


    POTLOK:  cpu time      1.1445: real time      1.1480


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.462936    0.595083
  FORCE total and by dimension   10.307146    1.194827
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0622: real time      0.2372
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135932.56 KBytes
  max/ min on nodes  :       6997.12       4294.33

    ORTHCH:  cpu time      0.7043: real time      0.7097
     LOOP+:  cpu time     40.8262: real time     41.3480


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


    POTLOK:  cpu time      0.1410: real time      0.1422
    SETDIJ:  cpu time      0.9921: real time      0.9947
     EDDAV:  cpu time      6.0884: real time      6.1359
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1356: real time      0.1363
    MIXING:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      7.3611: real time      7.4130

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2544772E+01  (-0.5454737E+02)
 number of electron    1200.0000026 magnetization       0.0000085
 augmentation part      -31.7263955 magnetization       0.0001234

  free energy =  -0.181945778357E+04  energy without entropy=  -0.181945778357E+04


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




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


    POTLOK:  cpu time      0.3350: real time      0.3375
    SETDIJ:  cpu time      0.9928: real time      0.9955
    EDDIAG:  cpu time      0.7340: real time      0.7387
  RMM-DIIS:  cpu time      3.4456: real time      3.4697
    ORTHCH:  cpu time      0.1564: real time      0.1574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1324: real time      0.1330
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7996: real time      5.8352

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6206215E+00  (-0.8942114E+00)
 number of electron    1200.0000026 magnetization       0.0000066
 augmentation part      -31.6913790 magnetization      -0.0000959

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

  free energy =  -0.182007840502E+04  energy without entropy=  -0.182007840502E+04


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




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


    POTLOK:  cpu time      0.1675: real time      0.1684
    SETDIJ:  cpu time      0.9964: real time      0.9989
    EDDIAG:  cpu time      0.7349: real time      0.7396
  RMM-DIIS:  cpu time      3.6562: real time      3.6824
    ORTHCH:  cpu time      0.1549: real time      0.1558
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1336: real time      0.1342
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8480: real time      5.8838

 eigenvalue-minimisations  :  3454
 total energy-change (2. order) :-0.1437294E-01  (-0.1098627E+00)
 number of electron    1200.0000026 magnetization       0.0000045
 augmentation part      -31.6967349 magnetization      -0.0001419

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2035
  1.2035  1.2035

  free energy =  -0.182009277797E+04  energy without entropy=  -0.182009277797E+04


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




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


    POTLOK:  cpu time      0.1419: real time      0.1429
    SETDIJ:  cpu time      0.9943: real time      0.9969
    EDDIAG:  cpu time      0.7837: real time      0.7884
  RMM-DIIS:  cpu time      3.4204: real time      3.4438
    ORTHCH:  cpu time      0.1556: real time      0.1565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1335: real time      0.1342
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6333: real time      5.6666

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3665126E-01  (-0.2042387E-01)
 number of electron    1200.0000026 magnetization       0.0000027
 augmentation part      -31.7374797 magnetization      -0.0000618

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  2.0636  0.8962  1.3789

  free energy =  -0.182005612670E+04  energy without entropy=  -0.182005612670E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1441
    SETDIJ:  cpu time      0.9953: real time      0.9983
    EDDIAG:  cpu time      0.7352: real time      0.7399
  RMM-DIIS:  cpu time      3.4786: real time      3.5027
    ORTHCH:  cpu time      0.1544: real time      0.1553
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1328
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6438: real time      5.6777

 eigenvalue-minimisations  :  3422
 total energy-change (2. order) : 0.1188323E-02  (-0.6768885E-02)
 number of electron    1200.0000026 magnetization       0.0000018
 augmentation part      -31.7559626 magnetization      -0.0001021

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4386
  1.8803  0.8592  1.6709  1.3440

  free energy =  -0.182005493838E+04  energy without entropy=  -0.182005493838E+04


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




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


    POTLOK:  cpu time      0.1502: real time      0.1558
    SETDIJ:  cpu time      1.0000: real time      1.0024
    EDDIAG:  cpu time      0.7366: real time      0.7413
  RMM-DIIS:  cpu time      3.7818: real time      3.8083
    ORTHCH:  cpu time      0.1587: real time      0.1596
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1356: real time      0.1362
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.9670: real time      6.0077

 eigenvalue-minimisations  :  3707
 total energy-change (2. order) :-0.1269135E-02  (-0.1827942E-02)
 number of electron    1200.0000026 magnetization       0.0000012
 augmentation part      -31.7427621 magnetization      -0.0001123

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4251
  2.5201  1.4458  1.4458  0.9459  0.7675

  free energy =  -0.182005620751E+04  energy without entropy=  -0.182005620751E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1454
    SETDIJ:  cpu time      0.9921: real time      0.9946
    EDDIAG:  cpu time      0.7321: real time      0.7369
  RMM-DIIS:  cpu time      3.5831: real time      3.6087
    ORTHCH:  cpu time      0.1558: real time      0.1568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1324: real time      0.1330
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7439: real time      5.7793

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.1449932E-03  (-0.2058296E-03)
 number of electron    1200.0000026 magnetization       0.0000008
 augmentation part      -31.7432696 magnetization      -0.0000573

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4288
  2.7965  1.5721  1.3927  1.1904  0.8679  0.7531

  free energy =  -0.182005635251E+04  energy without entropy=  -0.182005635251E+04


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




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


    POTLOK:  cpu time      0.1680: real time      0.1689
    SETDIJ:  cpu time      1.0050: real time      1.0075
    EDDIAG:  cpu time      0.7318: real time      0.7366
  RMM-DIIS:  cpu time      2.4531: real time      2.4725
    ORTHCH:  cpu time      0.1712: real time      0.1723
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.5304: real time      4.5590

 eigenvalue-minimisations  :  2266
 total energy-change (2. order) :-0.2132375E-04  (-0.3880408E-04)
 number of electron    1200.0000026 magnetization       0.0000008
 augmentation part      -31.7432696 magnetization      -0.0000573

  free energy =  -0.182005637383E+04  energy without entropy=  -0.182005637383E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.008   1.403   0.383   2.794
    2        1.009   1.396   0.378   2.782
    3        1.006   1.385   0.374   2.765
    4        1.007   1.401   0.381   2.789
    5        1.004   1.376   0.370   2.750
    6        1.007   1.392   0.376   2.775
    7        1.003   1.369   0.366   2.738
    8        1.001   1.363   0.364   2.728
    9        1.007   1.397   0.380   2.784
   10        1.002   1.365   0.366   2.734
   11        1.000   1.361   0.365   2.726
   12        1.002   1.364   0.364   2.730
   13        1.004   1.373   0.368   2.745
   14        1.001   1.362   0.363   2.726
   15        1.002   1.367   0.365   2.734
   16        1.009   1.411   0.385   2.805
   17        1.006   1.390   0.375   2.772
   18        1.004   1.380   0.371   2.755
   19        1.009   1.409   0.385   2.803
   20        1.012   1.422   0.390   2.824
   21        1.009   1.404   0.381   2.795
   22        1.007   1.402   0.382   2.790
   23        1.010   1.414   0.387   2.811
   24        1.011   1.409   0.383   2.803
   25        1.003   1.372   0.369   2.744
   26        1.003   1.374   0.368   2.745
   27        1.003   1.369   0.367   2.738
   28        1.002   1.372   0.369   2.743
   29        1.001   1.362   0.364   2.726
   30        1.003   1.375   0.369   2.748
   31        1.007   1.394   0.378   2.779
   32        1.009   1.403   0.381   2.793
   33        1.006   1.387   0.375   2.768
   34        1.006   1.391   0.376   2.773
   35        1.010   1.411   0.384   2.806
   36        1.009   1.404   0.382   2.795
   37        1.010   1.417   0.389   2.815
   38        1.010   1.410   0.385   2.804
   39        1.010   1.412   0.385   2.807
   40        1.007   1.395   0.378   2.781
   41        1.004   1.378   0.372   2.754
   42        1.007   1.397   0.379   2.783
   43        1.005   1.378   0.370   2.752
   44        1.003   1.372   0.369   2.743
   45        1.004   1.379   0.371   2.754
   46        1.004   1.375   0.368   2.748
   47        1.000   1.350   0.358   2.708
   48        1.002   1.363   0.364   2.728
   49        1.006   1.389   0.376   2.771
   50        1.008   1.392   0.375   2.775
   51        1.006   1.386   0.374   2.766
   52        1.008   1.398   0.380   2.786
   53        1.005   1.384   0.372   2.761
   54        1.009   1.408   0.384   2.801
   55        1.007   1.387   0.374   2.768
   56        1.006   1.391   0.378   2.774
   57        1.008   1.399   0.380   2.787
   58        1.003   1.375   0.370   2.748
   59        1.001   1.354   0.359   2.713
   60        0.998   1.347   0.358   2.703
   61        1.003   1.370   0.366   2.739
   62        1.001   1.359   0.363   2.724
   63        1.004   1.378   0.370   2.752
   64        1.004   1.382   0.373   2.759
   65        1.004   1.381   0.372   2.757
   66        1.004   1.372   0.367   2.743
   67        1.002   1.362   0.363   2.727
   68        1.001   1.358   0.362   2.720
   69        1.003   1.370   0.367   2.739
   70        1.004   1.374   0.369   2.747
   71        1.003   1.375   0.370   2.748
   72        1.001   1.361   0.362   2.725
   73        1.004   1.372   0.368   2.743
   74        1.003   1.370   0.367   2.741
   75        1.003   1.373   0.369   2.745
   76        1.003   1.374   0.369   2.747
   77        1.006   1.392   0.377   2.775
   78        1.004   1.381   0.372   2.757
   79        1.008   1.401   0.381   2.790
   80        1.011   1.417   0.389   2.817
   81        1.005   1.372   0.368   2.745
   82        1.004   1.386   0.375   2.765
   83        1.005   1.384   0.373   2.762
   84        1.006   1.394   0.378   2.778
   85        1.004   1.378   0.371   2.753
   86        1.003   1.370   0.368   2.741
   87        1.006   1.381   0.371   2.758
   88        1.003   1.373   0.368   2.744
   89        1.003   1.372   0.368   2.743
   90        1.002   1.363   0.363   2.728
   91        1.008   1.401   0.381   2.790
   92        1.007   1.393   0.377   2.777
   93        1.003   1.377   0.370   2.750
   94        1.008   1.402   0.382   2.792
   95        1.008   1.403   0.382   2.793
   96        1.010   1.407   0.383   2.799
   97        1.008   1.403   0.382   2.793
   98        1.010   1.417   0.389   2.816
   99        1.011   1.420   0.389   2.820
  100        1.005   1.390   0.377   2.772
  101        1.003   1.364   0.363   2.730
  102        1.006   1.392   0.377   2.775
  103        1.003   1.376   0.371   2.750
  104        1.005   1.383   0.374   2.761
  105        1.005   1.381   0.372   2.758
  106        1.004   1.377   0.370   2.752
  107        1.006   1.384   0.373   2.763
  108        1.002   1.370   0.368   2.741
  109        1.006   1.392   0.378   2.777
  110        1.010   1.410   0.385   2.805
  111        1.006   1.385   0.374   2.764
  112        1.009   1.404   0.382   2.796
  113        1.008   1.405   0.383   2.795
  114        1.007   1.392   0.376   2.776
  115        1.007   1.391   0.375   2.773
  116        1.007   1.397   0.381   2.786
  117        1.005   1.380   0.371   2.755
  118        1.008   1.399   0.380   2.787
  119        1.004   1.373   0.368   2.744
  120        1.004   1.382   0.373   2.759
  121        1.004   1.383   0.373   2.760
  122        1.002   1.372   0.368   2.742
  123        1.001   1.360   0.363   2.724
  124        1.005   1.389   0.375   2.769
  125        1.003   1.370   0.366   2.739
  126        0.999   1.350   0.358   2.707
  127        1.008   1.403   0.383   2.794
  128        1.004   1.377   0.370   2.751
  129        1.006   1.388   0.375   2.769
  130        1.007   1.390   0.375   2.772
  131        1.001   1.361   0.364   2.726
  132        1.008   1.398   0.379   2.785
  133        1.005   1.386   0.374   2.765
  134        1.001   1.362   0.363   2.727
  135        1.001   1.361   0.364   2.726
  136        1.004   1.373   0.369   2.746
  137        1.006   1.388   0.376   2.770
  138        1.001   1.361   0.364   2.727
  139        1.004   1.380   0.371   2.755
  140        1.004   1.380   0.372   2.755
  141        1.005   1.387   0.374   2.767
  142        1.002   1.371   0.368   2.742
  143        1.007   1.395   0.378   2.780
  144        1.003   1.375   0.369   2.748
  145        1.006   1.386   0.373   2.766
  146        1.001   1.358   0.362   2.722
  147        1.003   1.364   0.364   2.731
  148        1.004   1.378   0.370   2.751
  149        1.002   1.373   0.369   2.744
  150        0.998   1.344   0.356   2.698
  151        1.240   2.442   0.000   3.682
  152        1.240   2.452   0.000   3.692
  153        1.240   2.443   0.000   3.683
  154        1.240   2.450   0.000   3.690
  155        1.239   2.461   0.000   3.701
  156        1.240   2.447   0.000   3.687
  157        1.239   2.451   0.000   3.690
  158        1.240   2.446   0.000   3.686
  159        1.240   2.441   0.000   3.681
  160        1.240   2.436   0.000   3.676
  161        1.241   2.430   0.000   3.671
  162        1.241   2.439   0.000   3.679
  163        1.240   2.452   0.000   3.691
  164        1.240   2.447   0.000   3.687
  165        1.240   2.444   0.000   3.684
  166        1.239   2.454   0.000   3.694
  167        1.239   2.462   0.000   3.701
  168        1.240   2.457   0.000   3.696
  169        1.240   2.449   0.000   3.689
  170        1.239   2.463   0.000   3.702
  171        1.240   2.457   0.000   3.697
  172        1.239   2.456   0.000   3.695
  173        1.240   2.447   0.000   3.687
  174        1.239   2.470   0.000   3.709
  175        1.240   2.446   0.000   3.685
  176        1.240   2.444   0.000   3.684
  177        1.240   2.445   0.000   3.684
  178        1.240   2.449   0.000   3.689
  179        1.240   2.444   0.000   3.684
  180        1.240   2.446   0.000   3.686
  181        1.240   2.448   0.000   3.688
  182        1.241   2.450   0.000   3.690
  183        1.240   2.446   0.000   3.687
  184        1.240   2.459   0.000   3.699
  185        1.239   2.460   0.000   3.699
  186        1.241   2.453   0.000   3.694
  187        1.240   2.449   0.000   3.689
  188        1.239   2.461   0.000   3.700
  189        1.240   2.454   0.000   3.693
  190        1.240   2.453   0.000   3.693
  191        1.240   2.438   0.000   3.678
  192        1.239   2.451   0.000   3.691
  193        1.240   2.453   0.000   3.693
  194        1.240   2.448   0.000   3.688
  195        1.240   2.446   0.000   3.687
  196        1.239   2.457   0.000   3.696
  197        1.240   2.447   0.000   3.687
  198        1.240   2.442   0.000   3.682
  199        1.239   2.458   0.000   3.697
  200        1.241   2.454   0.000   3.695
  201        1.240   2.445   0.000   3.686
  202        1.240   2.461   0.000   3.701
  203        1.240   2.456   0.000   3.696
  204        1.240   2.457   0.000   3.698
  205        1.240   2.451   0.000   3.691
  206        1.240   2.445   0.000   3.685
  207        1.240   2.448   0.000   3.689
  208        1.240   2.441   0.000   3.680
  209        1.240   2.448   0.000   3.688
  210        1.241   2.441   0.000   3.682
  211        1.240   2.452   0.000   3.691
  212        1.240   2.453   0.000   3.692
  213        1.240   2.440   0.000   3.680
  214        1.240   2.448   0.000   3.688
  215        1.240   2.452   0.000   3.691
  216        1.240   2.458   0.000   3.698
  217        1.240   2.447   0.000   3.687
  218        1.240   2.444   0.000   3.684
  219        1.240   2.443   0.000   3.683
  220        1.240   2.443   0.000   3.683
  221        1.240   2.451   0.000   3.691
  222        1.240   2.445   0.000   3.685
  223        1.240   2.450   0.000   3.690
  224        1.240   2.443   0.000   3.683
  225        1.240   2.438   0.000   3.678
  226        1.240   2.452   0.000   3.692
  227        1.240   2.452   0.000   3.692
  228        1.240   2.445   0.000   3.685
  229        1.240   2.456   0.000   3.696
  230        1.241   2.447   0.000   3.688
  231        1.240   2.441   0.000   3.681
  232        1.239   2.460   0.000   3.700
  233        1.239   2.461   0.000   3.700
  234        1.240   2.454   0.000   3.693
  235        1.241   2.443   0.000   3.683
  236        1.240   2.440   0.000   3.680
  237        1.240   2.442   0.000   3.683
  238        1.240   2.449   0.000   3.690
  239        1.240   2.450   0.000   3.690
  240        1.240   2.444   0.000   3.684
  241        1.239   2.458   0.000   3.697
  242        1.240   2.447   0.000   3.687
  243        1.240   2.449   0.000   3.689
  244        1.240   2.456   0.000   3.695
  245        1.240   2.461   0.000   3.701
  246        1.240   2.459   0.000   3.699
  247        1.239   2.463   0.000   3.702
  248        1.239   2.458   0.000   3.697
  249        1.239   2.454   0.000   3.694
  250        1.240   2.452   0.000   3.691
  251        1.240   2.451   0.000   3.692
  252        1.240   2.445   0.000   3.685
  253        1.240   2.444   0.000   3.684
  254        1.240   2.443   0.000   3.683
  255        1.240   2.446   0.000   3.687
  256        1.240   2.441   0.000   3.681
  257        1.240   2.435   0.000   3.676
  258        1.240   2.439   0.000   3.679
  259        1.240   2.453   0.000   3.693
  260        1.240   2.447   0.000   3.687
  261        1.240   2.439   0.000   3.679
  262        1.240   2.458   0.000   3.698
  263        1.239   2.467   0.000   3.706
  264        1.240   2.463   0.000   3.703
  265        1.240   2.448   0.000   3.688
  266        1.240   2.453   0.000   3.693
  267        1.240   2.455   0.000   3.695
  268        1.240   2.447   0.000   3.687
  269        1.240   2.441   0.000   3.681
  270        1.239   2.456   0.000   3.695
  271        1.240   2.444   0.000   3.683
  272        1.240   2.433   0.000   3.673
  273        1.240   2.444   0.000   3.684
  274        1.240   2.451   0.000   3.691
  275        1.240   2.436   0.000   3.677
  276        1.240   2.441   0.000   3.681
  277        1.240   2.446   0.000   3.686
  278        1.240   2.449   0.000   3.689
  279        1.240   2.455   0.000   3.694
  280        1.240   2.443   0.000   3.683
  281        1.240   2.450   0.000   3.690
  282        1.240   2.452   0.000   3.692
  283        1.241   2.440   0.000   3.681
  284        1.240   2.443   0.000   3.683
  285        1.240   2.445   0.000   3.685
  286        1.240   2.443   0.000   3.683
  287        1.241   2.443   0.000   3.683
  288        1.240   2.437   0.000   3.677
  289        1.240   2.462   0.000   3.702
  290        1.240   2.453   0.000   3.692
  291        1.240   2.445   0.000   3.685
  292        1.240   2.444   0.000   3.684
  293        1.240   2.450   0.000   3.690
  294        1.240   2.442   0.000   3.682
  295        1.240   2.447   0.000   3.687
  296        1.240   2.445   0.000   3.685
  297        1.241   2.442   0.000   3.683
  298        1.240   2.441   0.000   3.681
  299        1.240   2.443   0.000   3.683
  300        1.240   2.444   0.000   3.684
--------------------------------------------------
tot        336.735 574.787  55.939 967.461



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000   0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000   0.000  -0.000   0.000
   74       -0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000
   76        0.000   0.000  -0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000  -0.000  -0.000   0.000
  142        0.000  -0.000   0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000   0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1278: real time      0.1283
    FORLOC:  cpu time      0.0571: real time      0.0574
    FORNL :  cpu time      1.8214: real time      1.8324
    FORCOR:  cpu time      1.1970: real time      1.2003
    FORHAR:  cpu time      0.0710: real time      0.0712
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1820.05637383 eV

  energy  without entropy=    -1820.05637383  energy(sigma->0) =    -1820.05637383
 
 d Force = 0.3131937E+01[ 0.128E+01, 0.499E+01]  d Energy = 0.3143333E+01-0.114E-01
 d Force = 0.7867497E+01[ 0.482E+00, 0.153E+02]  d Ewald  = 0.7883013E+01-0.155E-01


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


    POTLOK:  cpu time      1.1620: real time      1.1654


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.875789    0.377660
  FORCE total and by dimension    6.541268    0.873914
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -3.143333  1 .order   -3.131937   -4.985025   -1.278848
  (g-gl).g = 0.510E+01      g.g   = 0.513E+01  gl.gl    = 0.216E+02
 g(Force)  = 0.513E+01   g(Stress)= 0.000E+00 ortho     = 0.277E-01
 gamma     =   0.23651
 trial     =   0.97142
 opt step  =   1.29854  (harmonic =   1.30661) maximal distance =0.10103327
 next E    = -1820.272137   (d E  =  -3.35910)


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


    WAVPRE:  cpu time      0.0633: real time      0.0949
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135922.36 KBytes
  max/ min on nodes  :       6996.45       4294.63

    ORTHCH:  cpu time      0.7160: real time      0.7205
     LOOP+:  cpu time     51.7870: real time     52.1741


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


    POTLOK:  cpu time      0.1423: real time      0.1432
    SETDIJ:  cpu time      1.0029: real time      1.0055
     EDDAV:  cpu time      6.3938: real time      6.4387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1343: real time      0.1348
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.6770: real time      7.7260

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.1529472E+00  (-0.6204944E+01)
 number of electron    1200.0000020 magnetization       0.0000004
 augmentation part      -31.7266685 magnetization      -0.0000173

  free energy =  -0.182020929969E+04  energy without entropy=  -0.182020929969E+04


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




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


    POTLOK:  cpu time      0.1428: real time      0.1438
    SETDIJ:  cpu time      0.9911: real time      0.9937
    EDDIAG:  cpu time      0.7457: real time      0.7502
  RMM-DIIS:  cpu time      3.4385: real time      3.4626
    ORTHCH:  cpu time      0.1596: real time      0.1604
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1331: real time      0.1337
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6144: real time      5.6481

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6709464E-01  (-0.9860326E-01)
 number of electron    1200.0000020 magnetization       0.0000003
 augmentation part      -31.7275956 magnetization      -0.0000727

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0260
  1.0260

  free energy =  -0.182027639434E+04  energy without entropy=  -0.182027639434E+04


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




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


    POTLOK:  cpu time      0.1418: real time      0.1428
    SETDIJ:  cpu time      0.9949: real time      0.9975
    EDDIAG:  cpu time      0.7333: real time      0.7379
  RMM-DIIS:  cpu time      3.5606: real time      3.5889
    ORTHCH:  cpu time      0.1552: real time      0.1561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1310: real time      0.1315
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7213: real time      5.7592

 eigenvalue-minimisations  :  3457
 total energy-change (2. order) :-0.1203064E-02  (-0.1225086E-01)
 number of electron    1200.0000020 magnetization       0.0000002
 augmentation part      -31.7299478 magnetization      -0.0000887

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2671
  1.2671  1.2671

  free energy =  -0.182027759740E+04  energy without entropy=  -0.182027759740E+04


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




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


    POTLOK:  cpu time      0.1440: real time      0.1715
    SETDIJ:  cpu time      0.9952: real time      0.9977
    EDDIAG:  cpu time      0.7328: real time      0.7372
  RMM-DIIS:  cpu time      3.4656: real time      3.4915
    ORTHCH:  cpu time      0.1618: real time      0.1631
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1330: real time      0.1335
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6363: real time      5.6986

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3985971E-02  (-0.2491645E-02)
 number of electron    1200.0000020 magnetization       0.0000001
 augmentation part      -31.7348570 magnetization      -0.0000642

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4486
  2.1760  1.2754  0.8944

  free energy =  -0.182027361143E+04  energy without entropy=  -0.182027361143E+04


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




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


    POTLOK:  cpu time      0.1611: real time      0.1622
    SETDIJ:  cpu time      0.9882: real time      0.9951
    EDDIAG:  cpu time      0.7311: real time      0.7357
  RMM-DIIS:  cpu time      3.7331: real time      3.7581
    ORTHCH:  cpu time      0.1557: real time      0.1566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1313: real time      0.1319
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9043: real time      5.9435

 eigenvalue-minimisations  :  3583
 total energy-change (2. order) :-0.2561052E-03  (-0.7351835E-03)
 number of electron    1200.0000020 magnetization       0.0000001
 augmentation part      -31.7364266 magnetization      -0.0000350

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4421
  2.1365  1.5316  1.2438  0.8565

  free energy =  -0.182027386753E+04  energy without entropy=  -0.182027386753E+04


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




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


    POTLOK:  cpu time      0.1418: real time      0.1427
    SETDIJ:  cpu time      1.0028: real time      1.0054
    EDDIAG:  cpu time      0.7345: real time      0.7391
  RMM-DIIS:  cpu time      3.0804: real time      3.1030
    ORTHCH:  cpu time      0.1566: real time      0.1575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      5.1167: real time      5.1483

 eigenvalue-minimisations  :  2962
 total energy-change (2. order) :-0.6907150E-04  (-0.1176649E-03)
 number of electron    1200.0000020 magnetization       0.0000001
 augmentation part      -31.7364266 magnetization      -0.0000350

  free energy =  -0.182027393661E+04  energy without entropy=  -0.182027393661E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.008   1.404   0.383   2.796
    2        1.009   1.398   0.379   2.786
    3        1.006   1.386   0.374   2.766
    4        1.006   1.389   0.375   2.771
    5        1.003   1.365   0.365   2.732
    6        1.007   1.395   0.377   2.780
    7        1.004   1.374   0.369   2.747
    8        1.001   1.364   0.364   2.730
    9        1.007   1.397   0.380   2.784
   10        1.004   1.382   0.374   2.760
   11        1.000   1.363   0.365   2.729
   12        1.002   1.365   0.365   2.731
   13        1.005   1.379   0.371   2.755
   14        1.002   1.371   0.367   2.740
   15        1.002   1.368   0.366   2.736
   16        1.009   1.410   0.385   2.804
   17        1.006   1.384   0.372   2.761
   18        1.005   1.381   0.372   2.757
   19        1.008   1.399   0.380   2.787
   20        1.011   1.413   0.385   2.809
   21        1.009   1.401   0.380   2.789
   22        1.007   1.398   0.380   2.784
   23        1.010   1.422   0.391   2.824
   24        1.010   1.409   0.384   2.803
   25        1.004   1.378   0.371   2.753
   26        1.004   1.379   0.371   2.754
   27        1.002   1.368   0.367   2.737
   28        1.004   1.382   0.373   2.759
   29        1.000   1.355   0.361   2.716
   30        1.004   1.382   0.373   2.758
   31        1.008   1.402   0.382   2.792
   32        1.008   1.395   0.377   2.780
   33        1.005   1.384   0.374   2.763
   34        1.006   1.389   0.375   2.770
   35        1.011   1.415   0.386   2.812
   36        1.009   1.406   0.383   2.799
   37        1.008   1.404   0.383   2.795
   38        1.010   1.411   0.385   2.806
   39        1.008   1.399   0.379   2.786
   40        1.007   1.394   0.378   2.779
   41        1.005   1.387   0.376   2.768
   42        1.008   1.402   0.382   2.791
   43        1.004   1.376   0.369   2.750
   44        1.004   1.373   0.369   2.745
   45        1.005   1.390   0.377   2.772
   46        1.005   1.375   0.368   2.747
   47        1.000   1.348   0.357   2.705
   48        1.003   1.374   0.369   2.745
   49        1.006   1.387   0.375   2.768
   50        1.006   1.382   0.371   2.759
   51        1.004   1.370   0.366   2.740
   52        1.006   1.387   0.375   2.768
   53        1.004   1.375   0.367   2.747
   54        1.010   1.414   0.387   2.810
   55        1.006   1.384   0.373   2.764
   56        1.007   1.394   0.379   2.780
   57        1.008   1.397   0.379   2.783
   58        1.005   1.387   0.375   2.768
   59        1.001   1.357   0.360   2.719
   60        0.999   1.350   0.359   2.708
   61        1.003   1.363   0.363   2.729
   62        1.001   1.359   0.362   2.722
   63        1.004   1.377   0.370   2.750
   64        1.004   1.381   0.372   2.757
   65        1.006   1.391   0.376   2.773
   66        1.005   1.382   0.371   2.758
   67        1.002   1.368   0.366   2.736
   68        0.999   1.349   0.357   2.705
   69        1.002   1.368   0.366   2.736
   70        1.003   1.373   0.368   2.745
   71        1.003   1.377   0.370   2.750
   72        1.001   1.360   0.362   2.723
   73        1.004   1.375   0.369   2.749
   74        1.005   1.381   0.372   2.758
   75        1.003   1.377   0.371   2.751
   76        1.004   1.384   0.374   2.762
   77        1.005   1.385   0.373   2.764
   78        1.006   1.389   0.376   2.770
   79        1.008   1.401   0.381   2.789
   80        1.009   1.405   0.384   2.797
   81        1.003   1.363   0.364   2.730
   82        1.007   1.402   0.382   2.791
   83        1.005   1.377   0.369   2.751
   84        1.006   1.394   0.377   2.777
   85        1.004   1.381   0.372   2.757
   86        1.007   1.394   0.379   2.781
   87        1.004   1.367   0.364   2.735
   88        1.002   1.364   0.364   2.730
   89        1.002   1.363   0.363   2.728
   90        1.004   1.379   0.370   2.753
   91        1.006   1.392   0.377   2.775
   92        1.006   1.390   0.376   2.771
   93        1.004   1.379   0.371   2.754
   94        1.009   1.413   0.387   2.809
   95        1.006   1.392   0.377   2.775
   96        1.009   1.405   0.382   2.796
   97        1.009   1.406   0.383   2.797
   98        1.010   1.417   0.389   2.816
   99        1.009   1.408   0.383   2.801
  100        1.007   1.400   0.381   2.788
  101        1.002   1.361   0.361   2.724
  102        1.007   1.397   0.380   2.784
  103        1.002   1.370   0.368   2.740
  104        1.005   1.386   0.375   2.766
  105        1.005   1.380   0.371   2.756
  106        1.002   1.367   0.365   2.735
  107        1.005   1.384   0.373   2.762
  108        1.004   1.380   0.373   2.757
  109        1.007   1.395   0.379   2.781
  110        1.011   1.420   0.390   2.820
  111        1.005   1.378   0.371   2.754
  112        1.011   1.414   0.387   2.812
  113        1.009   1.409   0.385   2.803
  114        1.006   1.384   0.373   2.763
  115        1.007   1.389   0.374   2.769
  116        1.008   1.401   0.383   2.792
  117        1.002   1.358   0.361   2.720
  118        1.008   1.401   0.381   2.790
  119        1.006   1.388   0.375   2.769
  120        1.005   1.386   0.375   2.766
  121        1.003   1.380   0.372   2.755
  122        1.003   1.376   0.370   2.748
  123        1.002   1.374   0.370   2.747
  124        1.003   1.377   0.370   2.751
  125        1.002   1.370   0.367   2.739
  126        1.002   1.374   0.370   2.745
  127        1.008   1.406   0.384   2.798
  128        1.004   1.378   0.371   2.753
  129        1.005   1.378   0.370   2.752
  130        1.007   1.392   0.376   2.775
  131        1.000   1.351   0.359   2.709
  132        1.006   1.389   0.375   2.771
  133        1.006   1.390   0.377   2.773
  134        1.003   1.371   0.367   2.741
  135        1.000   1.356   0.361   2.717
  136        1.003   1.371   0.367   2.742
  137        1.007   1.398   0.381   2.786
  138        1.001   1.359   0.363   2.722
  139        1.004   1.380   0.372   2.756
  140        1.003   1.373   0.368   2.744
  141        1.006   1.399   0.380   2.785
  142        1.002   1.369   0.367   2.738
  143        1.007   1.401   0.382   2.789
  144        1.004   1.380   0.371   2.755
  145        1.006   1.382   0.371   2.759
  146        1.002   1.365   0.365   2.732
  147        1.005   1.382   0.373   2.760
  148        1.004   1.378   0.370   2.752
  149        1.002   1.376   0.371   2.749
  150        1.000   1.359   0.363   2.722
  151        1.240   2.446   0.000   3.686
  152        1.240   2.454   0.000   3.694
  153        1.240   2.445   0.000   3.685
  154        1.239   2.451   0.000   3.691
  155        1.240   2.463   0.000   3.703
  156        1.240   2.443   0.000   3.683
  157        1.239   2.451   0.000   3.690
  158        1.240   2.448   0.000   3.688
  159        1.240   2.438   0.000   3.678
  160        1.240   2.436   0.000   3.676
  161        1.240   2.435   0.000   3.675
  162        1.240   2.440   0.000   3.680
  163        1.240   2.452   0.000   3.691
  164        1.240   2.445   0.000   3.684
  165        1.240   2.447   0.000   3.687
  166        1.239   2.453   0.000   3.693
  167        1.239   2.460   0.000   3.700
  168        1.240   2.457   0.000   3.697
  169        1.240   2.450   0.000   3.690
  170        1.240   2.461   0.000   3.701
  171        1.240   2.459   0.000   3.699
  172        1.239   2.457   0.000   3.696
  173        1.240   2.441   0.000   3.680
  174        1.239   2.470   0.000   3.710
  175        1.240   2.445   0.000   3.684
  176        1.240   2.450   0.000   3.690
  177        1.240   2.442   0.000   3.682
  178        1.240   2.447   0.000   3.687
  179        1.240   2.443   0.000   3.682
  180        1.240   2.446   0.000   3.685
  181        1.240   2.448   0.000   3.688
  182        1.240   2.449   0.000   3.689
  183        1.240   2.446   0.000   3.686
  184        1.240   2.463   0.000   3.703
  185        1.239   2.460   0.000   3.699
  186        1.240   2.459   0.000   3.699
  187        1.240   2.448   0.000   3.688
  188        1.240   2.457   0.000   3.697
  189        1.240   2.452   0.000   3.692
  190        1.239   2.450   0.000   3.690
  191        1.240   2.434   0.000   3.674
  192        1.240   2.451   0.000   3.691
  193        1.240   2.452   0.000   3.691
  194        1.240   2.454   0.000   3.693
  195        1.240   2.448   0.000   3.688
  196        1.239   2.455   0.000   3.695
  197        1.240   2.448   0.000   3.688
  198        1.240   2.448   0.000   3.688
  199        1.240   2.455   0.000   3.694
  200        1.240   2.456   0.000   3.696
  201        1.240   2.445   0.000   3.685
  202        1.240   2.462   0.000   3.702
  203        1.240   2.457   0.000   3.697
  204        1.240   2.461   0.000   3.701
  205        1.240   2.451   0.000   3.691
  206        1.240   2.442   0.000   3.682
  207        1.241   2.451   0.000   3.692
  208        1.240   2.441   0.000   3.681
  209        1.239   2.452   0.000   3.692
  210        1.241   2.441   0.000   3.681
  211        1.240   2.452   0.000   3.691
  212        1.240   2.453   0.000   3.693
  213        1.240   2.439   0.000   3.680
  214        1.240   2.449   0.000   3.688
  215        1.239   2.456   0.000   3.695
  216        1.240   2.460   0.000   3.700
  217        1.240   2.446   0.000   3.686
  218        1.240   2.448   0.000   3.688
  219        1.240   2.444   0.000   3.684
  220        1.240   2.439   0.000   3.679
  221        1.240   2.450   0.000   3.690
  222        1.240   2.450   0.000   3.690
  223        1.240   2.450   0.000   3.690
  224        1.240   2.444   0.000   3.683
  225        1.240   2.438   0.000   3.678
  226        1.240   2.450   0.000   3.690
  227        1.240   2.450   0.000   3.690
  228        1.239   2.446   0.000   3.686
  229        1.240   2.454   0.000   3.693
  230        1.240   2.450   0.000   3.690
  231        1.240   2.440   0.000   3.680
  232        1.239   2.464   0.000   3.703
  233        1.239   2.461   0.000   3.700
  234        1.239   2.456   0.000   3.695
  235        1.240   2.448   0.000   3.688
  236        1.240   2.439   0.000   3.679
  237        1.240   2.441   0.000   3.681
  238        1.240   2.450   0.000   3.690
  239        1.240   2.449   0.000   3.689
  240        1.240   2.448   0.000   3.688
  241        1.239   2.458   0.000   3.697
  242        1.240   2.446   0.000   3.685
  243        1.240   2.453   0.000   3.693
  244        1.240   2.453   0.000   3.693
  245        1.240   2.463   0.000   3.703
  246        1.240   2.455   0.000   3.695
  247        1.239   2.459   0.000   3.698
  248        1.239   2.455   0.000   3.694
  249        1.240   2.454   0.000   3.693
  250        1.239   2.447   0.000   3.687
  251        1.240   2.455   0.000   3.695
  252        1.240   2.446   0.000   3.686
  253        1.240   2.442   0.000   3.682
  254        1.240   2.443   0.000   3.683
  255        1.240   2.447   0.000   3.687
  256        1.240   2.440   0.000   3.680
  257        1.240   2.433   0.000   3.673
  258        1.240   2.444   0.000   3.684
  259        1.240   2.452   0.000   3.691
  260        1.240   2.446   0.000   3.686
  261        1.240   2.437   0.000   3.677
  262        1.240   2.461   0.000   3.701
  263        1.240   2.467   0.000   3.706
  264        1.240   2.463   0.000   3.703
  265        1.240   2.451   0.000   3.691
  266        1.240   2.452   0.000   3.692
  267        1.240   2.456   0.000   3.695
  268        1.240   2.449   0.000   3.688
  269        1.240   2.444   0.000   3.684
  270        1.239   2.455   0.000   3.694
  271        1.240   2.446   0.000   3.685
  272        1.240   2.431   0.000   3.671
  273        1.240   2.444   0.000   3.683
  274        1.240   2.451   0.000   3.690
  275        1.240   2.436   0.000   3.676
  276        1.240   2.444   0.000   3.684
  277        1.240   2.446   0.000   3.686
  278        1.240   2.449   0.000   3.689
  279        1.240   2.455   0.000   3.694
  280        1.240   2.446   0.000   3.687
  281        1.240   2.451   0.000   3.691
  282        1.240   2.448   0.000   3.688
  283        1.240   2.441   0.000   3.682
  284        1.240   2.444   0.000   3.684
  285        1.240   2.443   0.000   3.683
  286        1.240   2.443   0.000   3.683
  287        1.240   2.444   0.000   3.685
  288        1.240   2.438   0.000   3.678
  289        1.240   2.461   0.000   3.701
  290        1.240   2.451   0.000   3.691
  291        1.239   2.446   0.000   3.686
  292        1.240   2.444   0.000   3.684
  293        1.240   2.450   0.000   3.689
  294        1.240   2.443   0.000   3.682
  295        1.240   2.449   0.000   3.689
  296        1.240   2.444   0.000   3.684
  297        1.241   2.446   0.000   3.687
  298        1.240   2.442   0.000   3.682
  299        1.240   2.446   0.000   3.685
  300        1.240   2.444   0.000   3.684
--------------------------------------------------
tot        336.735 574.950  55.984 967.669



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000  -0.000
   28       -0.000   0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000   0.000  -0.000
   34        0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000  -0.000   0.000
   44        0.000  -0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000   0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000  -0.000   0.000   0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000  -0.000  -0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000   0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000  -0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145       -0.000   0.000  -0.000  -0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149       -0.000   0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000  -0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1292: real time      0.1300
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.7879: real time      1.7991
    FORCOR:  cpu time      1.1789: real time      1.1822
    FORHAR:  cpu time      0.0701: real time      0.0703
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1820.27393661 eV

  energy  without entropy=    -1820.27393661  energy(sigma->0) =    -1820.27393661
 
 d Force = 0.2159658E+00[ 0.128E-02, 0.431E+00]  d Energy = 0.2175628E+00-0.160E-02
 d Force =-0.6831671E+00[-0.153E+01, 0.162E+00]  d Ewald  =-0.6823989E+00-0.768E-03


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


    POTLOK:  cpu time      1.1543: 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     1.060265    0.453602
  FORCE total and by dimension    7.856613    1.051637
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0635: real time      0.1181
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135883.52 KBytes
  max/ min on nodes  :       7003.16       4281.14

    ORTHCH:  cpu time      0.7235: real time      0.7280
     LOOP+:  cpu time     40.8782: real time     41.2144


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


    POTLOK:  cpu time      0.1416: real time      0.1426
    SETDIJ:  cpu time      0.9944: real time      0.9969
     EDDAV:  cpu time      5.9641: real time      6.0059
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1362: real time      0.1368
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.2404: real time      7.2863

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1106623E+01  (-0.5025516E+02)
 number of electron    1200.0000005 magnetization       0.0000000
 augmentation part      -31.6888575 magnetization       0.0002392

  free energy =  -0.182138049024E+04  energy without entropy=  -0.182138049024E+04


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




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


    POTLOK:  cpu time      0.1441: real time      0.1452
    SETDIJ:  cpu time      0.9993: real time      1.0018
    EDDIAG:  cpu time      0.7464: real time      0.7510
  RMM-DIIS:  cpu time      4.2121: real time      4.2408
    ORTHCH:  cpu time      0.1606: real time      0.1616
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1322: real time      0.1327
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.3984: real time      6.4368

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6116767E+00  (-0.8325941E+00)
 number of electron    1200.0000005 magnetization       0.0000000
 augmentation part      -31.6536192 magnetization       0.0001959

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9909
  0.9909

  free energy =  -0.182199216695E+04  energy without entropy=  -0.182199216695E+04


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




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


    POTLOK:  cpu time      0.1977: real time      0.1988
    SETDIJ:  cpu time      1.0173: real time      1.0198
    EDDIAG:  cpu time      0.7560: real time      0.7607
  RMM-DIIS:  cpu time      3.6951: real time      3.7207
    ORTHCH:  cpu time      0.1551: real time      0.1560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1303: real time      0.1309
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.9563: real time      5.9918

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.3783362E-01  (-0.1135671E+00)
 number of electron    1200.0000005 magnetization       0.0000000
 augmentation part      -31.6529792 magnetization       0.0000576

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1920
  1.1920  1.1920

  free energy =  -0.182203000057E+04  energy without entropy=  -0.182203000057E+04


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




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


    POTLOK:  cpu time      0.1426: real time      0.1435
    SETDIJ:  cpu time      0.9903: real time      0.9928
    EDDIAG:  cpu time      0.7322: real time      0.7368
  RMM-DIIS:  cpu time      3.4144: real time      3.4377
    ORTHCH:  cpu time      0.1554: real time      0.1562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1315: real time      0.1322
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5704: real time      5.6032

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.3461361E-01  (-0.1695799E-01)
 number of electron    1200.0000005 magnetization       0.0000000
 augmentation part      -31.6959918 magnetization      -0.0000031

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4370
  2.0372  0.9140  1.3599

  free energy =  -0.182199538696E+04  energy without entropy=  -0.182199538696E+04


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




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


    POTLOK:  cpu time      0.1424: real time      0.1434
    SETDIJ:  cpu time      0.9905: real time      0.9934
    EDDIAG:  cpu time      0.7376: real time      0.7421
  RMM-DIIS:  cpu time      3.4699: real time      3.4937
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1319: real time      0.1325
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6325: real time      5.6661

 eigenvalue-minimisations  :  3414
 total energy-change (2. order) : 0.2505828E-02  (-0.5966375E-02)
 number of electron    1200.0000005 magnetization       0.0000000
 augmentation part      -31.7138547 magnetization      -0.0000456

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4455
  2.0496  0.8827  1.4249  1.4249

  free energy =  -0.182199288113E+04  energy without entropy=  -0.182199288113E+04


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




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


    POTLOK:  cpu time      0.1428: real time      0.1437
    SETDIJ:  cpu time      0.9967: real time      0.9991
    EDDIAG:  cpu time      0.7344: real time      0.7392
  RMM-DIIS:  cpu time      3.7932: real time      4.3706
    ORTHCH:  cpu time      0.1559: real time      0.1571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1323: real time      0.1328
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9594: real time      6.5467

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1064687E-02  (-0.1668414E-02)
 number of electron    1200.0000005 magnetization       0.0000000
 augmentation part      -31.6981089 magnetization      -0.0001062

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4231
  2.5249  1.4569  1.4569  0.9286  0.7481

  free energy =  -0.182199394582E+04  energy without entropy=  -0.182199394582E+04


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




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


    POTLOK:  cpu time      0.1431: real time      0.1441
    SETDIJ:  cpu time      0.9884: real time      0.9909
    EDDIAG:  cpu time      0.7303: real time      0.7349
  RMM-DIIS:  cpu time      3.5778: real time      3.6206
    ORTHCH:  cpu time      0.1551: real time      0.1560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.5960: real time      5.6479

 eigenvalue-minimisations  :  3505
 total energy-change (2. order) :-0.1379715E-03  (-0.1877124E-03)
 number of electron    1200.0000005 magnetization       0.0000000
 augmentation part      -31.6981089 magnetization      -0.0001062

  free energy =  -0.182199408379E+04  energy without entropy=  -0.182199408379E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.377   2.773
    2        1.008   1.404   0.382   2.794
    3        1.005   1.384   0.373   2.762
    4        1.004   1.383   0.373   2.760
    5        1.002   1.366   0.365   2.733
    6        1.007   1.392   0.376   2.775
    7        1.006   1.392   0.377   2.775
    8        1.002   1.364   0.363   2.729
    9        1.005   1.385   0.374   2.764
   10        1.008   1.407   0.384   2.799
   11        1.002   1.366   0.365   2.733
   12        1.003   1.370   0.366   2.739
   13        1.004   1.380   0.371   2.756
   14        1.004   1.380   0.372   2.755
   15        1.003   1.374   0.368   2.745
   16        1.005   1.387   0.375   2.767
   17        1.005   1.383   0.372   2.759
   18        1.006   1.390   0.376   2.772
   19        1.005   1.386   0.375   2.766
   20        1.007   1.399   0.380   2.786
   21        1.006   1.389   0.375   2.770
   22        1.004   1.378   0.371   2.753
   23        1.009   1.414   0.387   2.810
   24        1.009   1.408   0.384   2.801
   25        1.004   1.379   0.371   2.755
   26        1.005   1.381   0.371   2.756
   27        1.003   1.370   0.367   2.739
   28        1.005   1.385   0.373   2.763
   29        1.001   1.358   0.361   2.719
   30        1.005   1.388   0.375   2.768
   31        1.007   1.398   0.380   2.785
   32        1.005   1.380   0.370   2.755
   33        1.004   1.377   0.370   2.751
   34        1.007   1.397   0.379   2.782
   35        1.011   1.421   0.390   2.822
   36        1.008   1.402   0.382   2.792
   37        1.004   1.380   0.372   2.755
   38        1.008   1.407   0.384   2.799
   39        1.005   1.379   0.370   2.754
   40        1.004   1.374   0.368   2.746
   41        1.007   1.399   0.381   2.787
   42        1.006   1.394   0.378   2.778
   43        1.005   1.379   0.370   2.754
   44        1.003   1.371   0.367   2.742
   45        1.007   1.399   0.381   2.786
   46        1.004   1.379   0.370   2.754
   47        1.001   1.357   0.361   2.719
   48        1.006   1.391   0.377   2.774
   49        1.005   1.387   0.375   2.767
   50        1.004   1.373   0.367   2.744
   51        1.002   1.363   0.363   2.728
   52        1.005   1.382   0.373   2.760
   53        1.006   1.392   0.376   2.774
   54        1.008   1.407   0.384   2.800
   55        1.005   1.384   0.373   2.763
   56        1.006   1.393   0.378   2.777
   57        1.005   1.385   0.373   2.763
   58        1.007   1.396   0.379   2.782
   59        1.003   1.372   0.367   2.742
   60        1.000   1.360   0.363   2.723
   61        1.003   1.374   0.368   2.746
   62        1.002   1.364   0.364   2.730
   63        1.002   1.370   0.366   2.739
   64        1.005   1.385   0.374   2.763
   65        1.006   1.393   0.377   2.775
   66        1.006   1.390   0.375   2.771
   67        1.005   1.390   0.376   2.771
   68        1.001   1.359   0.362   2.722
   69        1.003   1.377   0.370   2.750
   70        1.004   1.377   0.370   2.751
   71        1.003   1.379   0.372   2.754
   72        1.002   1.365   0.364   2.731
   73        1.005   1.381   0.372   2.758
   74        1.007   1.396   0.379   2.781
   75        1.004   1.378   0.371   2.753
   76        1.006   1.394   0.378   2.778
   77        1.004   1.378   0.370   2.752
   78        1.006   1.390   0.376   2.772
   79        1.007   1.398   0.379   2.784
   80        1.006   1.389   0.376   2.770
   81        1.004   1.372   0.367   2.742
   82        1.009   1.413   0.387   2.809
   83        1.005   1.381   0.371   2.756
   84        1.004   1.380   0.371   2.754
   85        1.004   1.379   0.371   2.753
   86        1.008   1.406   0.384   2.798
   87        1.002   1.357   0.360   2.718
   88        1.002   1.364   0.364   2.730
   89        1.000   1.353   0.359   2.713
   90        1.007   1.399   0.380   2.787
   91        1.004   1.377   0.370   2.750
   92        1.005   1.381   0.371   2.757
   93        1.006   1.391   0.376   2.773
   94        1.009   1.413   0.387   2.809
   95        1.007   1.398   0.379   2.785
   96        1.010   1.414   0.387   2.811
   97        1.008   1.404   0.382   2.794
   98        1.006   1.391   0.376   2.773
   99        1.007   1.392   0.376   2.774
  100        1.006   1.393   0.378   2.777
  101        1.003   1.372   0.367   2.742
  102        1.005   1.387   0.375   2.766
  103        1.002   1.362   0.363   2.726
  104        1.005   1.386   0.375   2.766
  105        1.004   1.379   0.370   2.753
  106        1.002   1.366   0.364   2.733
  107        1.005   1.385   0.374   2.764
  108        1.006   1.395   0.379   2.781
  109        1.006   1.393   0.378   2.778
  110        1.008   1.404   0.382   2.794
  111        1.003   1.371   0.367   2.740
  112        1.012   1.431   0.396   2.839
  113        1.009   1.409   0.385   2.803
  114        1.007   1.399   0.380   2.787
  115        1.007   1.392   0.376   2.775
  116        1.004   1.379   0.372   2.755
  117        1.002   1.364   0.363   2.729
  118        1.005   1.383   0.372   2.760
  119        1.008   1.403   0.382   2.793
  120        1.005   1.388   0.375   2.769
  121        1.002   1.366   0.364   2.732
  122        1.003   1.376   0.369   2.749
  123        1.005   1.386   0.374   2.765
  124        1.002   1.370   0.367   2.738
  125        1.003   1.380   0.372   2.755
  126        1.009   1.412   0.387   2.808
  127        1.006   1.393   0.377   2.777
  128        1.006   1.392   0.377   2.775
  129        1.004   1.375   0.369   2.747
  130        1.008   1.402   0.381   2.791
  131        1.002   1.367   0.366   2.734
  132        1.004   1.380   0.371   2.756
  133        1.006   1.388   0.375   2.769
  134        1.007   1.395   0.378   2.779
  135        1.001   1.361   0.363   2.725
  136        1.005   1.384   0.373   2.762
  137        1.008   1.405   0.383   2.797
  138        1.001   1.360   0.362   2.724
  139        1.005   1.385   0.373   2.764
  140        1.004   1.381   0.372   2.757
  141        1.006   1.389   0.375   2.770
  142        1.003   1.372   0.367   2.742
  143        1.006   1.394   0.378   2.777
  144        1.005   1.382   0.372   2.758
  145        1.005   1.380   0.370   2.755
  146        1.004   1.383   0.373   2.760
  147        1.008   1.408   0.385   2.802
  148        1.003   1.372   0.367   2.742
  149        1.001   1.366   0.365   2.732
  150        1.005   1.386   0.374   2.764
  151        1.240   2.452   0.000   3.691
  152        1.240   2.452   0.000   3.692
  153        1.240   2.447   0.000   3.687
  154        1.239   2.453   0.000   3.693
  155        1.239   2.449   0.000   3.689
  156        1.240   2.445   0.000   3.684
  157        1.239   2.453   0.000   3.692
  158        1.239   2.453   0.000   3.693
  159        1.240   2.444   0.000   3.684
  160        1.240   2.443   0.000   3.683
  161        1.240   2.454   0.000   3.694
  162        1.240   2.445   0.000   3.684
  163        1.239   2.449   0.000   3.688
  164        1.240   2.451   0.000   3.690
  165        1.239   2.457   0.000   3.696
  166        1.239   2.454   0.000   3.693
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.690
  169        1.240   2.455   0.000   3.694
  170        1.239   2.450   0.000   3.690
  171        1.240   2.449   0.000   3.689
  172        1.239   2.459   0.000   3.699
  173        1.239   2.446   0.000   3.685
  174        1.239   2.459   0.000   3.698
  175        1.240   2.449   0.000   3.688
  176        1.240   2.453   0.000   3.693
  177        1.240   2.446   0.000   3.685
  178        1.240   2.445   0.000   3.684
  179        1.240   2.446   0.000   3.685
  180        1.240   2.447   0.000   3.686
  181        1.240   2.447   0.000   3.687
  182        1.240   2.451   0.000   3.690
  183        1.240   2.446   0.000   3.686
  184        1.239   2.460   0.000   3.699
  185        1.239   2.456   0.000   3.696
  186        1.239   2.452   0.000   3.692
  187        1.240   2.452   0.000   3.692
  188        1.239   2.450   0.000   3.689
  189        1.240   2.445   0.000   3.685
  190        1.239   2.451   0.000   3.690
  191        1.240   2.445   0.000   3.685
  192        1.239   2.453   0.000   3.692
  193        1.240   2.447   0.000   3.687
  194        1.240   2.455   0.000   3.694
  195        1.240   2.452   0.000   3.691
  196        1.240   2.446   0.000   3.685
  197        1.240   2.450   0.000   3.690
  198        1.240   2.455   0.000   3.695
  199        1.240   2.448   0.000   3.688
  200        1.239   2.450   0.000   3.689
  201        1.240   2.448   0.000   3.688
  202        1.239   2.454   0.000   3.693
  203        1.240   2.451   0.000   3.691
  204        1.240   2.447   0.000   3.686
  205        1.240   2.448   0.000   3.687
  206        1.240   2.443   0.000   3.683
  207        1.240   2.447   0.000   3.687
  208        1.240   2.450   0.000   3.690
  209        1.239   2.456   0.000   3.696
  210        1.240   2.446   0.000   3.686
  211        1.240   2.447   0.000   3.686
  212        1.239   2.449   0.000   3.689
  213        1.240   2.446   0.000   3.685
  214        1.239   2.449   0.000   3.689
  215        1.239   2.456   0.000   3.696
  216        1.239   2.457   0.000   3.696
  217        1.240   2.445   0.000   3.685
  218        1.240   2.449   0.000   3.689
  219        1.240   2.443   0.000   3.683
  220        1.240   2.441   0.000   3.681
  221        1.240   2.445   0.000   3.685
  222        1.239   2.455   0.000   3.694
  223        1.240   2.449   0.000   3.688
  224        1.239   2.448   0.000   3.687
  225        1.240   2.446   0.000   3.686
  226        1.239   2.450   0.000   3.689
  227        1.239   2.449   0.000   3.689
  228        1.239   2.453   0.000   3.692
  229        1.239   2.452   0.000   3.691
  230        1.240   2.449   0.000   3.689
  231        1.240   2.443   0.000   3.683
  232        1.239   2.457   0.000   3.697
  233        1.239   2.454   0.000   3.693
  234        1.239   2.453   0.000   3.692
  235        1.240   2.453   0.000   3.693
  236        1.240   2.448   0.000   3.688
  237        1.240   2.444   0.000   3.684
  238        1.240   2.448   0.000   3.687
  239        1.240   2.446   0.000   3.686
  240        1.239   2.454   0.000   3.694
  241        1.239   2.459   0.000   3.698
  242        1.240   2.444   0.000   3.684
  243        1.239   2.454   0.000   3.694
  244        1.239   2.457   0.000   3.697
  245        1.239   2.456   0.000   3.696
  246        1.239   2.450   0.000   3.689
  247        1.239   2.451   0.000   3.691
  248        1.239   2.457   0.000   3.696
  249        1.240   2.453   0.000   3.693
  250        1.240   2.449   0.000   3.689
  251        1.240   2.455   0.000   3.694
  252        1.239   2.449   0.000   3.689
  253        1.240   2.447   0.000   3.687
  254        1.240   2.445   0.000   3.685
  255        1.239   2.452   0.000   3.691
  256        1.240   2.445   0.000   3.685
  257        1.240   2.437   0.000   3.677
  258        1.239   2.454   0.000   3.693
  259        1.240   2.450   0.000   3.689
  260        1.240   2.447   0.000   3.687
  261        1.240   2.445   0.000   3.685
  262        1.239   2.461   0.000   3.701
  263        1.239   2.455   0.000   3.694
  264        1.239   2.451   0.000   3.690
  265        1.240   2.451   0.000   3.691
  266        1.240   2.453   0.000   3.693
  267        1.240   2.446   0.000   3.686
  268        1.240   2.453   0.000   3.693
  269        1.240   2.452   0.000   3.691
  270        1.239   2.456   0.000   3.695
  271        1.240   2.449   0.000   3.688
  272        1.240   2.444   0.000   3.684
  273        1.239   2.454   0.000   3.693
  274        1.240   2.450   0.000   3.689
  275        1.240   2.444   0.000   3.684
  276        1.240   2.452   0.000   3.691
  277        1.239   2.450   0.000   3.690
  278        1.240   2.446   0.000   3.686
  279        1.240   2.450   0.000   3.689
  280        1.240   2.449   0.000   3.689
  281        1.240   2.449   0.000   3.689
  282        1.240   2.449   0.000   3.688
  283        1.240   2.448   0.000   3.688
  284        1.240   2.450   0.000   3.690
  285        1.240   2.442   0.000   3.682
  286        1.240   2.446   0.000   3.685
  287        1.240   2.447   0.000   3.687
  288        1.240   2.445   0.000   3.684
  289        1.239   2.448   0.000   3.687
  290        1.240   2.449   0.000   3.689
  291        1.239   2.456   0.000   3.695
  292        1.239   2.449   0.000   3.689
  293        1.239   2.452   0.000   3.691
  294        1.240   2.449   0.000   3.689
  295        1.240   2.448   0.000   3.687
  296        1.240   2.446   0.000   3.686
  297        1.240   2.448   0.000   3.688
  298        1.240   2.448   0.000   3.688
  299        1.239   2.453   0.000   3.692
  300        1.239   2.449   0.000   3.689
--------------------------------------------------
tot        336.684 575.210  56.029 967.923



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000   0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000   0.000  -0.000   0.000
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   90        0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
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   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
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  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000   0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000   0.000   0.000
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  150       -0.000   0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
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  154        0.000   0.000   0.000   0.000
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  156        0.000   0.000   0.000   0.000
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  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
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  165       -0.000  -0.000   0.000  -0.000
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  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000  -0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
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  178        0.000  -0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
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  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
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  190        0.000   0.000   0.000   0.000
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  192       -0.000   0.000   0.000   0.000
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  195       -0.000  -0.000   0.000  -0.000
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  197       -0.000  -0.000   0.000  -0.000
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  199        0.000   0.000   0.000   0.000
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  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
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  205        0.000  -0.000   0.000  -0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225       -0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000   0.000   0.000   0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1364: real time      0.1373
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8235: real time      1.8355
    FORCOR:  cpu time      1.1728: real time      1.1763
    FORHAR:  cpu time      0.0829: real time      0.0831
    MIXING:  cpu time      0.0039: real time      0.0039
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1821.99408379 eV

  energy  without entropy=    -1821.99408379  energy(sigma->0) =    -1821.99408379
 
 d Force = 0.1715468E+01[ 0.341E+00, 0.309E+01]  d Energy = 0.1720147E+01-0.468E-02
 d Force = 0.1124310E+01[-0.275E+01, 0.500E+01]  d Ewald  = 0.1121644E+01 0.267E-02


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


    POTLOK:  cpu time      1.1690: real time      1.1728


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.655300    0.247760
  FORCE total and by dimension    4.291330    0.532335
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -1.720147  1 .order   -1.715468   -3.089714   -0.341221
  (g-gl).g = 0.274E+01      g.g   = 0.298E+01  gl.gl    = 0.513E+01
 g(Force)  = 0.298E+01   g(Stress)= 0.000E+00 ortho     = 0.390E-02
 gamma     =   0.53469
 trial     =   1.03684
 opt step  =   1.16556  (harmonic =   1.16556) maximal distance =0.07335576
 next E    = -1822.010586   (d E  =  -1.73665)


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


    WAVPRE:  cpu time      0.0691: real time      0.0743
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135878.70 KBytes
  max/ min on nodes  :       7000.73       4282.10

    ORTHCH:  cpu time      0.7095: real time      0.7144
     LOOP+:  cpu time     47.6240: real time     48.5529


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


    POTLOK:  cpu time      0.1420: real time      0.1429
    SETDIJ:  cpu time      1.0018: real time      1.0042
     EDDAV:  cpu time      6.9496: real time      6.9983
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1368: real time      0.1375
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.2338: real time      8.2866

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) :-0.1330732E-01  (-0.7793132E+00)
 number of electron    1200.0000001 magnetization       0.0000000
 augmentation part      -31.6981121 magnetization       0.0000230

  free energy =  -0.182200725313E+04  energy without entropy=  -0.182200725313E+04


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




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


    POTLOK:  cpu time      0.1883: real time      0.1893
    SETDIJ:  cpu time      1.0031: real time      1.0054
    EDDIAG:  cpu time      0.7418: real time      0.7462
  RMM-DIIS:  cpu time      3.4319: real time      3.4545
    ORTHCH:  cpu time      0.1561: real time      0.1570
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.1310: real time      0.1316
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6556: real time      5.6874

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9220620E-02  (-0.1261341E-01)
 number of electron    1200.0000001 magnetization       0.0000000
 augmentation part      -31.6995473 magnetization       0.0000282

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

  free energy =  -0.182201647375E+04  energy without entropy=  -0.182201647375E+04


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




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


    POTLOK:  cpu time      0.1460: real time      0.1639
    SETDIJ:  cpu time      1.0004: real time      1.0028
    EDDIAG:  cpu time      0.7408: real time      0.7452
  RMM-DIIS:  cpu time      3.6590: real time      3.6826
    ORTHCH:  cpu time      0.1563: real time      0.1571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1338: real time      0.1345
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8399: real time      5.8899

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.6541090E-03  (-0.1808239E-02)
 number of electron    1200.0000001 magnetization       0.0000000
 augmentation part      -31.7004558 magnetization       0.0000198

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2433
  1.2433  1.2433

  free energy =  -0.182201712786E+04  energy without entropy=  -0.182201712786E+04


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




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


    POTLOK:  cpu time      0.1445: real time      0.1455
    SETDIJ:  cpu time      0.9940: real time      0.9964
    EDDIAG:  cpu time      0.7309: real time      0.7352
  RMM-DIIS:  cpu time      3.4607: real time      3.4957
    ORTHCH:  cpu time      0.1542: real time      0.1551
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1309: real time      0.1314
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6203: real time      5.6643

 eigenvalue-minimisations  :  3379
 total energy-change (2. order) : 0.5414524E-03  (-0.2821113E-03)
 number of electron    1200.0000001 magnetization       0.0000000
 augmentation part      -31.7006229 magnetization       0.0000102

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3990
  2.1158  1.2331  0.8482

  free energy =  -0.182201658641E+04  energy without entropy=  -0.182201658641E+04


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




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


    POTLOK:  cpu time      0.1756: real time      0.1765
    SETDIJ:  cpu time      0.9903: real time      0.9933
    EDDIAG:  cpu time      0.7340: real time      0.7383
  RMM-DIIS:  cpu time      2.8810: real time      2.8994
    ORTHCH:  cpu time      0.1557: real time      0.1565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9374: real time      4.9649

 eigenvalue-minimisations  :  2694
 total energy-change (2. order) :-0.1607501E-04  (-0.8046433E-04)
 number of electron    1200.0000001 magnetization       0.0000000
 augmentation part      -31.7006229 magnetization       0.0000102

  free energy =  -0.182201660249E+04  energy without entropy=  -0.182201660249E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.376   2.771
    2        1.008   1.404   0.383   2.795
    3        1.005   1.383   0.372   2.761
    4        1.004   1.382   0.373   2.759
    5        1.002   1.366   0.365   2.732
    6        1.007   1.392   0.376   2.775
    7        1.006   1.395   0.378   2.779
    8        1.002   1.364   0.363   2.729
    9        1.005   1.384   0.373   2.762
   10        1.009   1.410   0.386   2.804
   11        1.002   1.366   0.365   2.733
   12        1.003   1.371   0.367   2.740
   13        1.004   1.380   0.371   2.756
   14        1.004   1.381   0.372   2.757
   15        1.003   1.375   0.368   2.747
   16        1.004   1.384   0.373   2.762
   17        1.005   1.383   0.372   2.759
   18        1.006   1.391   0.377   2.774
   19        1.005   1.385   0.374   2.764
   20        1.007   1.397   0.379   2.783
   21        1.006   1.388   0.374   2.768
   22        1.004   1.376   0.369   2.749
   23        1.009   1.413   0.387   2.808
   24        1.009   1.408   0.384   2.801
   25        1.005   1.380   0.371   2.755
   26        1.005   1.381   0.371   2.756
   27        1.003   1.370   0.367   2.739
   28        1.005   1.385   0.373   2.764
   29        1.001   1.358   0.361   2.720
   30        1.005   1.389   0.376   2.770
   31        1.007   1.398   0.380   2.784
   32        1.005   1.378   0.369   2.753
   33        1.003   1.376   0.370   2.749
   34        1.007   1.398   0.380   2.784
   35        1.011   1.422   0.391   2.824
   36        1.008   1.402   0.382   2.792
   37        1.004   1.377   0.370   2.751
   38        1.008   1.406   0.384   2.798
   39        1.004   1.377   0.369   2.751
   40        1.003   1.372   0.367   2.742
   41        1.007   1.401   0.381   2.790
   42        1.006   1.393   0.377   2.776
   43        1.005   1.379   0.370   2.754
   44        1.003   1.371   0.367   2.741
   45        1.007   1.400   0.381   2.787
   46        1.004   1.380   0.371   2.755
   47        1.001   1.359   0.361   2.721
   48        1.006   1.393   0.378   2.777
   49        1.005   1.387   0.375   2.766
   50        1.003   1.372   0.367   2.742
   51        1.002   1.362   0.363   2.727
   52        1.005   1.382   0.372   2.759
   53        1.006   1.394   0.377   2.777
   54        1.008   1.407   0.384   2.799
   55        1.005   1.384   0.373   2.763
   56        1.006   1.392   0.378   2.777
   57        1.005   1.383   0.372   2.761
   58        1.007   1.398   0.379   2.784
   59        1.003   1.373   0.368   2.745
   60        1.001   1.361   0.363   2.725
   61        1.004   1.376   0.369   2.748
   62        1.002   1.364   0.364   2.731
   63        1.002   1.369   0.366   2.737
   64        1.005   1.386   0.374   2.764
   65        1.006   1.393   0.377   2.776
   66        1.006   1.391   0.376   2.773
   67        1.006   1.393   0.377   2.776
   68        1.001   1.361   0.362   2.724
   69        1.004   1.378   0.370   2.752
   70        1.004   1.378   0.370   2.752
   71        1.003   1.379   0.372   2.754
   72        1.002   1.366   0.364   2.733
   73        1.005   1.382   0.372   2.759
   74        1.007   1.397   0.380   2.784
   75        1.004   1.379   0.371   2.754
   76        1.006   1.395   0.378   2.779
   77        1.004   1.377   0.370   2.751
   78        1.006   1.390   0.376   2.772
   79        1.007   1.397   0.379   2.783
   80        1.005   1.387   0.375   2.767
   81        1.004   1.373   0.367   2.744
   82        1.009   1.414   0.388   2.811
   83        1.005   1.381   0.371   2.757
   84        1.004   1.378   0.370   2.752
   85        1.004   1.378   0.371   2.753
   86        1.009   1.407   0.385   2.800
   87        1.001   1.356   0.359   2.716
   88        1.002   1.364   0.364   2.730
   89        1.000   1.352   0.358   2.710
   90        1.007   1.402   0.382   2.791
   91        1.003   1.375   0.369   2.747
   92        1.005   1.380   0.371   2.756
   93        1.006   1.392   0.377   2.775
   94        1.009   1.413   0.387   2.809
   95        1.007   1.399   0.380   2.786
   96        1.010   1.415   0.387   2.813
   97        1.008   1.403   0.382   2.794
   98        1.005   1.387   0.375   2.767
   99        1.006   1.390   0.375   2.771
  100        1.006   1.392   0.377   2.776
  101        1.004   1.373   0.367   2.744
  102        1.005   1.385   0.374   2.764
  103        1.002   1.360   0.362   2.724
  104        1.005   1.386   0.375   2.766
  105        1.004   1.378   0.370   2.753
  106        1.002   1.366   0.364   2.732
  107        1.005   1.385   0.374   2.764
  108        1.006   1.397   0.380   2.784
  109        1.006   1.394   0.379   2.778
  110        1.008   1.402   0.382   2.791
  111        1.003   1.370   0.366   2.739
  112        1.013   1.433   0.397   2.843
  113        1.009   1.410   0.385   2.804
  114        1.007   1.401   0.381   2.790
  115        1.007   1.393   0.376   2.776
  116        1.004   1.377   0.370   2.751
  117        1.002   1.364   0.364   2.731
  118        1.004   1.380   0.371   2.756
  119        1.008   1.405   0.383   2.796
  120        1.005   1.389   0.376   2.770
  121        1.002   1.364   0.364   2.729
  122        1.004   1.376   0.369   2.749
  123        1.005   1.387   0.375   2.767
  124        1.002   1.369   0.366   2.737
  125        1.004   1.381   0.372   2.757
  126        1.010   1.417   0.389   2.816
  127        1.006   1.391   0.377   2.774
  128        1.006   1.394   0.378   2.778
  129        1.004   1.375   0.368   2.747
  130        1.008   1.403   0.381   2.793
  131        1.003   1.369   0.366   2.738
  132        1.004   1.379   0.371   2.754
  133        1.006   1.388   0.375   2.769
  134        1.007   1.398   0.379   2.784
  135        1.001   1.361   0.363   2.725
  136        1.006   1.386   0.374   2.765
  137        1.008   1.406   0.384   2.798
  138        1.002   1.361   0.362   2.725
  139        1.005   1.386   0.374   2.765
  140        1.004   1.382   0.373   2.759
  141        1.005   1.388   0.375   2.768
  142        1.003   1.372   0.367   2.742
  143        1.005   1.393   0.378   2.776
  144        1.005   1.382   0.372   2.759
  145        1.005   1.380   0.370   2.755
  146        1.005   1.385   0.374   2.764
  147        1.009   1.412   0.387   2.807
  148        1.003   1.371   0.367   2.741
  149        1.001   1.364   0.364   2.730
  150        1.005   1.389   0.376   2.770
  151        1.240   2.452   0.000   3.692
  152        1.240   2.452   0.000   3.692
  153        1.240   2.447   0.000   3.687
  154        1.239   2.454   0.000   3.693
  155        1.239   2.448   0.000   3.687
  156        1.240   2.445   0.000   3.684
  157        1.239   2.453   0.000   3.692
  158        1.239   2.454   0.000   3.693
  159        1.240   2.445   0.000   3.685
  160        1.240   2.444   0.000   3.683
  161        1.239   2.456   0.000   3.696
  162        1.240   2.445   0.000   3.685
  163        1.239   2.449   0.000   3.688
  164        1.240   2.451   0.000   3.691
  165        1.239   2.458   0.000   3.697
  166        1.239   2.454   0.000   3.693
  167        1.239   2.449   0.000   3.689
  168        1.239   2.449   0.000   3.689
  169        1.240   2.455   0.000   3.695
  170        1.239   2.449   0.000   3.688
  171        1.240   2.448   0.000   3.688
  172        1.239   2.460   0.000   3.699
  173        1.239   2.446   0.000   3.686
  174        1.239   2.457   0.000   3.697
  175        1.240   2.449   0.000   3.689
  176        1.239   2.454   0.000   3.693
  177        1.240   2.446   0.000   3.686
  178        1.240   2.444   0.000   3.684
  179        1.240   2.446   0.000   3.686
  180        1.240   2.447   0.000   3.686
  181        1.240   2.447   0.000   3.687
  182        1.240   2.451   0.000   3.690
  183        1.240   2.447   0.000   3.686
  184        1.239   2.459   0.000   3.698
  185        1.239   2.456   0.000   3.695
  186        1.239   2.451   0.000   3.691
  187        1.240   2.452   0.000   3.692
  188        1.239   2.449   0.000   3.688
  189        1.240   2.445   0.000   3.684
  190        1.239   2.451   0.000   3.690
  191        1.240   2.446   0.000   3.686
  192        1.239   2.453   0.000   3.692
  193        1.240   2.447   0.000   3.686
  194        1.239   2.455   0.000   3.694
  195        1.240   2.452   0.000   3.692
  196        1.240   2.445   0.000   3.684
  197        1.240   2.450   0.000   3.690
  198        1.240   2.456   0.000   3.695
  199        1.240   2.448   0.000   3.687
  200        1.239   2.449   0.000   3.688
  201        1.240   2.448   0.000   3.688
  202        1.239   2.453   0.000   3.692
  203        1.240   2.451   0.000   3.690
  204        1.239   2.445   0.000   3.685
  205        1.240   2.447   0.000   3.687
  206        1.240   2.443   0.000   3.683
  207        1.240   2.447   0.000   3.686
  208        1.240   2.451   0.000   3.691
  209        1.239   2.457   0.000   3.696
  210        1.240   2.446   0.000   3.686
  211        1.240   2.446   0.000   3.686
  212        1.239   2.449   0.000   3.688
  213        1.240   2.446   0.000   3.686
  214        1.239   2.449   0.000   3.689
  215        1.239   2.456   0.000   3.696
  216        1.239   2.457   0.000   3.696
  217        1.240   2.445   0.000   3.685
  218        1.240   2.449   0.000   3.689
  219        1.240   2.443   0.000   3.683
  220        1.240   2.442   0.000   3.681
  221        1.240   2.445   0.000   3.684
  222        1.239   2.456   0.000   3.695
  223        1.240   2.448   0.000   3.688
  224        1.239   2.448   0.000   3.688
  225        1.240   2.447   0.000   3.687
  226        1.239   2.450   0.000   3.689
  227        1.239   2.449   0.000   3.688
  228        1.239   2.453   0.000   3.693
  229        1.239   2.452   0.000   3.691
  230        1.240   2.449   0.000   3.689
  231        1.240   2.444   0.000   3.684
  232        1.239   2.457   0.000   3.696
  233        1.239   2.453   0.000   3.693
  234        1.239   2.452   0.000   3.692
  235        1.240   2.454   0.000   3.693
  236        1.240   2.449   0.000   3.689
  237        1.240   2.445   0.000   3.684
  238        1.240   2.447   0.000   3.687
  239        1.240   2.446   0.000   3.685
  240        1.239   2.455   0.000   3.694
  241        1.239   2.459   0.000   3.698
  242        1.240   2.444   0.000   3.684
  243        1.239   2.454   0.000   3.694
  244        1.239   2.458   0.000   3.697
  245        1.239   2.455   0.000   3.695
  246        1.239   2.449   0.000   3.688
  247        1.240   2.450   0.000   3.690
  248        1.239   2.458   0.000   3.697
  249        1.240   2.453   0.000   3.692
  250        1.240   2.450   0.000   3.689
  251        1.239   2.455   0.000   3.694
  252        1.239   2.450   0.000   3.689
  253        1.240   2.447   0.000   3.687
  254        1.240   2.446   0.000   3.685
  255        1.239   2.452   0.000   3.691
  256        1.240   2.445   0.000   3.685
  257        1.240   2.438   0.000   3.678
  258        1.239   2.455   0.000   3.694
  259        1.240   2.449   0.000   3.689
  260        1.240   2.447   0.000   3.687
  261        1.240   2.446   0.000   3.686
  262        1.239   2.461   0.000   3.700
  263        1.239   2.453   0.000   3.693
  264        1.239   2.449   0.000   3.689
  265        1.240   2.451   0.000   3.691
  266        1.239   2.453   0.000   3.692
  267        1.240   2.445   0.000   3.685
  268        1.240   2.453   0.000   3.693
  269        1.240   2.452   0.000   3.692
  270        1.239   2.456   0.000   3.695
  271        1.240   2.449   0.000   3.689
  272        1.240   2.446   0.000   3.685
  273        1.239   2.455   0.000   3.694
  274        1.240   2.450   0.000   3.689
  275        1.240   2.445   0.000   3.685
  276        1.239   2.453   0.000   3.692
  277        1.239   2.451   0.000   3.690
  278        1.240   2.446   0.000   3.685
  279        1.240   2.449   0.000   3.689
  280        1.240   2.449   0.000   3.689
  281        1.240   2.449   0.000   3.689
  282        1.240   2.449   0.000   3.688
  283        1.240   2.449   0.000   3.688
  284        1.239   2.451   0.000   3.690
  285        1.240   2.442   0.000   3.682
  286        1.240   2.446   0.000   3.686
  287        1.239   2.448   0.000   3.687
  288        1.240   2.445   0.000   3.685
  289        1.240   2.446   0.000   3.686
  290        1.240   2.449   0.000   3.688
  291        1.239   2.457   0.000   3.696
  292        1.239   2.450   0.000   3.689
  293        1.239   2.452   0.000   3.691
  294        1.240   2.450   0.000   3.689
  295        1.240   2.447   0.000   3.687
  296        1.240   2.446   0.000   3.686
  297        1.240   2.448   0.000   3.688
  298        1.240   2.449   0.000   3.689
  299        1.239   2.453   0.000   3.693
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.686 575.237  56.039 967.961



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000  -0.000   0.000  -0.000
   36        0.000  -0.000  -0.000   0.000
   37        0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000   0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100       -0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000   0.000  -0.000  -0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000   0.000   0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000   0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130        0.000  -0.000   0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144       -0.000   0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   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      0.1302
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.7912: real time      1.8016
    FORCOR:  cpu time      1.1776: real time      1.1808
    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  =     -1822.01660249 eV

  energy  without entropy=    -1822.01660249  energy(sigma->0) =    -1822.01660249
 
 d Force = 0.2171551E-01[ 0.107E-02, 0.424E-01]  d Energy = 0.2251870E-01-0.803E-03
 d Force =-0.4014176E+00[-0.461E+00,-0.342E+00]  d Ewald  =-0.4014167E+00-0.809E-06


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


    POTLOK:  cpu time      1.1524: real time      1.1556


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.713489    0.271877
  FORCE total and by dimension    4.709055    0.552365
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0624: real time      0.0967
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135818.34 KBytes
  max/ min on nodes  :       7001.88       4286.14

    ORTHCH:  cpu time      0.7073: real time      0.7118
     LOOP+:  cpu time     35.4786: real time     35.7845


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


    POTLOK:  cpu time      0.1421: real time      0.1430
    SETDIJ:  cpu time      0.9989: real time      1.0014
     EDDAV:  cpu time      5.9018: real time      5.9462
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1344: real time      0.1350
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.1808: real time      7.2292

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4064263E+00  (-0.2084397E+02)
 number of electron    1199.9999929 magnetization       0.0000000
 augmentation part      -31.6835434 magnetization       0.0000175

  free energy =  -0.182242301270E+04  energy without entropy=  -0.182242301270E+04


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




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


    POTLOK:  cpu time      0.1423: real time      0.1433
    SETDIJ:  cpu time      0.9957: real time      0.9983
    EDDIAG:  cpu time      0.7479: real time      0.7526
  RMM-DIIS:  cpu time      3.4321: real time      3.4553
    ORTHCH:  cpu time      0.2015: real time      0.2036
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1336: real time      0.1356
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6564: real time      5.6922

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2437824E+00  (-0.3314621E+00)
 number of electron    1199.9999929 magnetization       0.0000000
 augmentation part      -31.6673623 magnetization      -0.0000235

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0024
  1.0024

  free energy =  -0.182266679507E+04  energy without entropy=  -0.182266679507E+04


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




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


    POTLOK:  cpu time      0.1429: real time      0.1441
    SETDIJ:  cpu time      0.9982: real time      1.0008
    EDDIAG:  cpu time      0.7348: real time      0.7393
  RMM-DIIS:  cpu time      3.5746: real time      3.5996
    ORTHCH:  cpu time      0.1567: real time      0.1576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1318: real time      0.1323
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7425: real time      5.7773

 eigenvalue-minimisations  :  3467
 total energy-change (2. order) :-0.9435217E-02  (-0.4143764E-01)
 number of electron    1199.9999929 magnetization       0.0000000
 augmentation part      -31.6680459 magnetization      -0.0000350

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2040
  1.2040  1.2040

  free energy =  -0.182267623029E+04  energy without entropy=  -0.182267623029E+04


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




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


    POTLOK:  cpu time      0.1423: real time      0.1432
    SETDIJ:  cpu time      0.9999: real time      1.0024
    EDDIAG:  cpu time      0.7908: real time      0.7964
  RMM-DIIS:  cpu time      3.5584: real time      3.5897
    ORTHCH:  cpu time      0.1549: real time      0.1559
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1327: real time      0.1333
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7832: real time      5.8251

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.1378837E-01  (-0.7377682E-02)
 number of electron    1199.9999929 magnetization       0.0000000
 augmentation part      -31.6854077 magnetization      -0.0000205

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4447
  2.1067  1.3333  0.8942

  free energy =  -0.182266244192E+04  energy without entropy=  -0.182266244192E+04


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




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


    POTLOK:  cpu time      0.1666: real time      0.1688
    SETDIJ:  cpu time      0.9885: real time      0.9909
    EDDIAG:  cpu time      0.7300: real time      0.7346
  RMM-DIIS:  cpu time      3.5366: real time      3.5609
    ORTHCH:  cpu time      0.1595: real time      0.1606
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1313: real time      0.1318
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7169: real time      5.7521

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) : 0.9190153E-04  (-0.2401090E-02)
 number of electron    1199.9999929 magnetization       0.0000000
 augmentation part      -31.6920639 magnetization      -0.0000136

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4559
  1.8326  1.8326  0.8644  1.2940

  free energy =  -0.182266235002E+04  energy without entropy=  -0.182266235002E+04


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




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


    POTLOK:  cpu time      0.1423: real time      0.1432
    SETDIJ:  cpu time      0.9975: real time      1.0001
    EDDIAG:  cpu time      0.7329: real time      0.7375
  RMM-DIIS:  cpu time      3.6828: real time      3.7085
    ORTHCH:  cpu time      0.1560: real time      0.1570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1324: real time      0.1329
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8473: real time      5.8828

 eigenvalue-minimisations  :  3625
 total energy-change (2. order) :-0.3270308E-03  (-0.5066926E-03)
 number of electron    1199.9999929 magnetization       0.0000000
 augmentation part      -31.6855829 magnetization       0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4548
  2.5639  1.6562  1.3458  0.9362  0.7716

  free energy =  -0.182266267705E+04  energy without entropy=  -0.182266267705E+04


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




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


    POTLOK:  cpu time      0.1630: real time      0.1641
    SETDIJ:  cpu time      0.9966: real time      0.9990
    EDDIAG:  cpu time      0.7370: real time      0.7415
  RMM-DIIS:  cpu time      2.7095: real time      2.7288
    ORTHCH:  cpu time      0.1614: real time      0.1623
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7686: real time      4.7967

 eigenvalue-minimisations  :  2563
 total energy-change (2. order) :-0.5948483E-04  (-0.7675461E-04)
 number of electron    1199.9999929 magnetization       0.0000000
 augmentation part      -31.6855829 magnetization       0.0000050

  free energy =  -0.182266273653E+04  energy without entropy=  -0.182266273653E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.004   1.380   0.372   2.756
    2        1.006   1.390   0.376   2.771
    3        1.006   1.388   0.375   2.768
    4        1.004   1.380   0.371   2.755
    5        1.004   1.378   0.370   2.752
    6        1.006   1.393   0.377   2.776
    7        1.007   1.399   0.380   2.786
    8        1.005   1.386   0.374   2.764
    9        1.005   1.382   0.372   2.759
   10        1.006   1.391   0.377   2.774
   11        1.004   1.379   0.371   2.754
   12        1.004   1.382   0.372   2.758
   13        1.005   1.382   0.372   2.758
   14        1.004   1.383   0.373   2.760
   15        1.005   1.389   0.376   2.770
   16        1.004   1.380   0.371   2.755
   17        1.005   1.385   0.373   2.763
   18        1.007   1.395   0.378   2.780
   19        1.005   1.385   0.374   2.763
   20        1.005   1.386   0.374   2.765
   21        1.006   1.387   0.374   2.766
   22        1.004   1.379   0.371   2.753
   23        1.005   1.386   0.374   2.764
   24        1.007   1.396   0.379   2.782
   25        1.006   1.391   0.377   2.774
   26        1.005   1.387   0.374   2.766
   27        1.004   1.383   0.373   2.760
   28        1.005   1.387   0.374   2.766
   29        1.004   1.378   0.370   2.752
   30        1.005   1.388   0.375   2.769
   31        1.005   1.385   0.374   2.764
   32        1.005   1.383   0.372   2.760
   33        1.005   1.387   0.375   2.766
   34        1.007   1.398   0.380   2.784
   35        1.006   1.391   0.376   2.773
   36        1.005   1.387   0.375   2.767
   37        1.005   1.386   0.374   2.766
   38        1.005   1.385   0.374   2.764
   39        1.006   1.385   0.373   2.764
   40        1.005   1.385   0.373   2.763
   41        1.006   1.395   0.378   2.779
   42        1.005   1.383   0.372   2.759
   43        1.005   1.388   0.375   2.769
   44        1.005   1.383   0.373   2.760
   45        1.005   1.387   0.375   2.766
   46        1.005   1.386   0.374   2.764
   47        1.005   1.383   0.373   2.761
   48        1.006   1.391   0.377   2.773
   49        1.005   1.382   0.372   2.758
   50        1.005   1.381   0.372   2.758
   51        1.005   1.387   0.375   2.766
   52        1.006   1.395   0.379   2.780
   53        1.005   1.386   0.374   2.766
   54        1.004   1.378   0.370   2.753
   55        1.006   1.387   0.374   2.767
   56        1.004   1.382   0.373   2.760
   57        1.004   1.375   0.368   2.746
   58        1.006   1.394   0.377   2.778
   59        1.006   1.393   0.377   2.776
   60        1.004   1.381   0.372   2.757
   61        1.004   1.382   0.372   2.759
   62        1.004   1.380   0.371   2.755
   63        1.004   1.383   0.373   2.760
   64        1.005   1.384   0.373   2.762
   65        1.004   1.379   0.370   2.753
   66        1.006   1.390   0.376   2.772
   67        1.006   1.391   0.377   2.773
   68        1.004   1.378   0.371   2.752
   69        1.005   1.385   0.374   2.764
   70        1.006   1.387   0.374   2.767
   71        1.004   1.380   0.372   2.755
   72        1.004   1.379   0.370   2.753
   73        1.006   1.388   0.375   2.768
   74        1.006   1.391   0.376   2.774
   75        1.004   1.379   0.371   2.754
   76        1.006   1.389   0.376   2.770
   77        1.005   1.384   0.373   2.761
   78        1.005   1.387   0.374   2.767
   79        1.007   1.398   0.379   2.784
   80        1.004   1.378   0.371   2.753
   81        1.005   1.388   0.375   2.768
   82        1.006   1.394   0.378   2.778
   83        1.005   1.388   0.375   2.767
   84        1.003   1.377   0.370   2.750
   85        1.005   1.385   0.373   2.763
   86        1.007   1.398   0.379   2.784
   87        1.004   1.380   0.371   2.756
   88        1.004   1.378   0.370   2.752
   89        1.004   1.379   0.371   2.754
   90        1.006   1.391   0.376   2.773
   91        1.004   1.383   0.373   2.761
   92        1.004   1.378   0.370   2.752
   93        1.005   1.387   0.374   2.767
   94        1.007   1.399   0.380   2.786
   95        1.006   1.393   0.377   2.776
   96        1.006   1.387   0.374   2.767
   97        1.007   1.399   0.380   2.786
   98        1.003   1.375   0.369   2.747
   99        1.005   1.385   0.373   2.763
  100        1.005   1.386   0.374   2.765
  101        1.006   1.393   0.377   2.776
  102        1.004   1.379   0.371   2.754
  103        1.004   1.378   0.370   2.751
  104        1.005   1.386   0.374   2.766
  105        1.005   1.386   0.374   2.765
  106        1.004   1.378   0.370   2.752
  107        1.005   1.383   0.372   2.760
  108        1.006   1.395   0.379   2.779
  109        1.005   1.383   0.373   2.761
  110        1.005   1.381   0.371   2.756
  111        1.006   1.388   0.375   2.769
  112        1.008   1.405   0.383   2.796
  113        1.006   1.391   0.376   2.773
  114        1.005   1.385   0.373   2.764
  115        1.006   1.391   0.376   2.772
  116        1.004   1.376   0.369   2.749
  117        1.005   1.385   0.374   2.764
  118        1.004   1.379   0.371   2.754
  119        1.007   1.397   0.379   2.782
  120        1.005   1.389   0.376   2.770
  121        1.003   1.371   0.367   2.741
  122        1.004   1.381   0.372   2.757
  123        1.006   1.390   0.376   2.772
  124        1.002   1.371   0.367   2.741
  125        1.004   1.379   0.371   2.753
  126        1.007   1.397   0.379   2.783
  127        1.004   1.377   0.370   2.751
  128        1.005   1.384   0.373   2.762
  129        1.004   1.379   0.370   2.754
  130        1.006   1.390   0.375   2.771
  131        1.006   1.388   0.375   2.769
  132        1.004   1.378   0.370   2.752
  133        1.005   1.383   0.373   2.760
  134        1.007   1.399   0.379   2.786
  135        1.003   1.376   0.370   2.750
  136        1.006   1.391   0.376   2.773
  137        1.005   1.386   0.374   2.765
  138        1.004   1.381   0.372   2.757
  139        1.005   1.383   0.372   2.760
  140        1.005   1.385   0.374   2.764
  141        1.004   1.381   0.371   2.757
  142        1.004   1.383   0.372   2.759
  143        1.004   1.382   0.372   2.758
  144        1.005   1.381   0.371   2.757
  145        1.005   1.383   0.372   2.759
  146        1.006   1.390   0.376   2.772
  147        1.005   1.388   0.375   2.768
  148        1.003   1.375   0.369   2.747
  149        1.003   1.372   0.368   2.743
  150        1.006   1.395   0.378   2.779
  151        1.239   2.450   0.000   3.689
  152        1.240   2.449   0.000   3.688
  153        1.239   2.450   0.000   3.689
  154        1.239   2.454   0.000   3.693
  155        1.239   2.446   0.000   3.686
  156        1.239   2.449   0.000   3.688
  157        1.239   2.452   0.000   3.691
  158        1.239   2.452   0.000   3.691
  159        1.239   2.448   0.000   3.687
  160        1.239   2.447   0.000   3.687
  161        1.239   2.457   0.000   3.696
  162        1.239   2.449   0.000   3.688
  163        1.239   2.449   0.000   3.688
  164        1.239   2.450   0.000   3.689
  165        1.239   2.457   0.000   3.696
  166        1.239   2.454   0.000   3.693
  167        1.239   2.447   0.000   3.686
  168        1.239   2.450   0.000   3.689
  169        1.239   2.454   0.000   3.693
  170        1.240   2.448   0.000   3.688
  171        1.240   2.449   0.000   3.688
  172        1.239   2.458   0.000   3.697
  173        1.239   2.454   0.000   3.694
  174        1.239   2.450   0.000   3.689
  175        1.239   2.449   0.000   3.688
  176        1.239   2.449   0.000   3.689
  177        1.239   2.446   0.000   3.686
  178        1.239   2.444   0.000   3.684
  179        1.239   2.446   0.000   3.686
  180        1.239   2.449   0.000   3.688
  181        1.239   2.448   0.000   3.688
  182        1.240   2.449   0.000   3.689
  183        1.239   2.450   0.000   3.689
  184        1.239   2.457   0.000   3.696
  185        1.240   2.454   0.000   3.694
  186        1.239   2.450   0.000   3.690
  187        1.240   2.453   0.000   3.693
  188        1.240   2.448   0.000   3.687
  189        1.240   2.451   0.000   3.691
  190        1.239   2.451   0.000   3.691
  191        1.240   2.453   0.000   3.692
  192        1.239   2.451   0.000   3.690
  193        1.239   2.447   0.000   3.686
  194        1.239   2.449   0.000   3.688
  195        1.239   2.449   0.000   3.688
  196        1.239   2.446   0.000   3.686
  197        1.239   2.449   0.000   3.689
  198        1.239   2.453   0.000   3.692
  199        1.240   2.450   0.000   3.690
  200        1.240   2.451   0.000   3.690
  201        1.240   2.449   0.000   3.688
  202        1.240   2.450   0.000   3.690
  203        1.240   2.448   0.000   3.688
  204        1.239   2.447   0.000   3.687
  205        1.240   2.451   0.000   3.691
  206        1.240   2.448   0.000   3.688
  207        1.240   2.445   0.000   3.684
  208        1.239   2.449   0.000   3.688
  209        1.239   2.452   0.000   3.691
  210        1.239   2.450   0.000   3.690
  211        1.239   2.447   0.000   3.686
  212        1.239   2.450   0.000   3.689
  213        1.239   2.449   0.000   3.688
  214        1.239   2.451   0.000   3.690
  215        1.239   2.454   0.000   3.693
  216        1.239   2.453   0.000   3.692
  217        1.240   2.448   0.000   3.687
  218        1.240   2.453   0.000   3.692
  219        1.240   2.448   0.000   3.687
  220        1.240   2.447   0.000   3.687
  221        1.239   2.448   0.000   3.687
  222        1.239   2.453   0.000   3.692
  223        1.240   2.447   0.000   3.687
  224        1.239   2.452   0.000   3.692
  225        1.239   2.451   0.000   3.691
  226        1.239   2.450   0.000   3.690
  227        1.239   2.451   0.000   3.691
  228        1.239   2.451   0.000   3.690
  229        1.239   2.452   0.000   3.691
  230        1.239   2.448   0.000   3.688
  231        1.239   2.449   0.000   3.688
  232        1.239   2.450   0.000   3.690
  233        1.239   2.449   0.000   3.688
  234        1.239   2.449   0.000   3.688
  235        1.239   2.451   0.000   3.691
  236        1.239   2.450   0.000   3.689
  237        1.239   2.447   0.000   3.687
  238        1.239   2.449   0.000   3.689
  239        1.239   2.448   0.000   3.687
  240        1.239   2.452   0.000   3.691
  241        1.239   2.450   0.000   3.690
  242        1.240   2.446   0.000   3.686
  243        1.239   2.452   0.000   3.691
  244        1.239   2.457   0.000   3.696
  245        1.239   2.450   0.000   3.690
  246        1.239   2.454   0.000   3.694
  247        1.239   2.449   0.000   3.689
  248        1.239   2.456   0.000   3.695
  249        1.239   2.449   0.000   3.688
  250        1.239   2.449   0.000   3.689
  251        1.239   2.452   0.000   3.691
  252        1.239   2.449   0.000   3.689
  253        1.239   2.449   0.000   3.688
  254        1.240   2.445   0.000   3.685
  255        1.239   2.453   0.000   3.692
  256        1.239   2.449   0.000   3.688
  257        1.240   2.446   0.000   3.686
  258        1.239   2.454   0.000   3.693
  259        1.240   2.453   0.000   3.692
  260        1.240   2.447   0.000   3.687
  261        1.240   2.450   0.000   3.689
  262        1.239   2.452   0.000   3.692
  263        1.239   2.454   0.000   3.693
  264        1.240   2.449   0.000   3.688
  265        1.240   2.446   0.000   3.685
  266        1.239   2.453   0.000   3.692
  267        1.240   2.444   0.000   3.684
  268        1.239   2.449   0.000   3.689
  269        1.239   2.453   0.000   3.692
  270        1.239   2.453   0.000   3.692
  271        1.239   2.450   0.000   3.689
  272        1.239   2.452   0.000   3.692
  273        1.239   2.455   0.000   3.695
  274        1.239   2.450   0.000   3.690
  275        1.240   2.452   0.000   3.692
  276        1.239   2.454   0.000   3.694
  277        1.239   2.453   0.000   3.692
  278        1.239   2.450   0.000   3.689
  279        1.240   2.449   0.000   3.688
  280        1.239   2.448   0.000   3.687
  281        1.239   2.450   0.000   3.689
  282        1.240   2.449   0.000   3.689
  283        1.240   2.449   0.000   3.689
  284        1.239   2.452   0.000   3.691
  285        1.239   2.447   0.000   3.687
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   3.690
  288        1.239   2.446   0.000   3.686
  289        1.240   2.446   0.000   3.686
  290        1.239   2.450   0.000   3.689
  291        1.239   2.451   0.000   3.691
  292        1.239   2.457   0.000   3.696
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.240   2.450   0.000   3.689
  296        1.239   2.450   0.000   3.689
  297        1.239   2.450   0.000   3.689
  298        1.240   2.449   0.000   3.688
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.664 575.338  56.055 968.057



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000  -0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33        0.000  -0.000  -0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000  -0.000  -0.000  -0.000
   40        0.000   0.000  -0.000   0.000
   41       -0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000   0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000  -0.000   0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103        0.000  -0.000   0.000   0.000
  104        0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107        0.000  -0.000   0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111        0.000   0.000   0.000   0.000
  112        0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000  -0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000   0.000  -0.000   0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000  -0.000  -0.000
  147        0.000   0.000  -0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000   0.000   0.000   0.000
  188        0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221       -0.000   0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1292: real time      0.1299
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.7874: real time      1.7980
    FORCOR:  cpu time      1.1761: real time      1.1795
    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  =     -1822.66273653 eV

  energy  without entropy=    -1822.66273653  energy(sigma->0) =    -1822.66273653
 
 d Force = 0.6441399E+00[ 0.148E+00, 0.114E+01]  d Energy = 0.6461340E+00-0.199E-02
 d Force = 0.7759597E+00[-0.133E+01, 0.288E+01]  d Ewald  = 0.7742370E+00 0.172E-02


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


    POTLOK:  cpu time      1.1526: real time      1.1556


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.385447    0.170292
  FORCE total and by dimension    2.949540    0.357099
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.646134  1 .order   -0.644140   -1.139881   -0.148399
  (g-gl).g = 0.106E+01      g.g   = 0.107E+01  gl.gl    = 0.298E+01
 g(Force)  = 0.107E+01   g(Stress)= 0.000E+00 ortho     = 0.830E-02
 gamma     =   0.35549
 trial     =   1.06259
 opt step  =   1.21945  (harmonic =   1.22163) maximal distance =0.04182920
 next E    = -1822.673697   (d E  =  -0.65709)


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


    WAVPRE:  cpu time      0.0641: real time      0.0693
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135809.36 KBytes
  max/ min on nodes  :       7001.54       4286.09

    ORTHCH:  cpu time      0.7158: real time      0.7204
     LOOP+:  cpu time     45.9087: real time     46.2288


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


    POTLOK:  cpu time      0.1421: real time      0.1432
    SETDIJ:  cpu time      0.9991: real time      1.0018
     EDDAV:  cpu time      6.9609: real time      7.0161
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1371: real time      0.1377
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.2432: real time      8.3029

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.6453720E-02  (-0.4555562E+00)
 number of electron    1199.9999918 magnetization       0.0000000
 augmentation part      -31.6852889 magnetization      -0.0000054

  free energy =  -0.182266913077E+04  energy without entropy=  -0.182266913077E+04


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




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


    POTLOK:  cpu time      0.1641: real time      0.1652
    SETDIJ:  cpu time      0.9951: real time      0.9976
    EDDIAG:  cpu time      0.7409: real time      0.7456
  RMM-DIIS:  cpu time      3.4254: real time      3.4489
    ORTHCH:  cpu time      0.1543: real time      0.1554
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1320: real time      0.1326
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6159: real time      5.6493

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5313805E-02  (-0.7199244E-02)
 number of electron    1199.9999918 magnetization       0.0000000
 augmentation part      -31.6861947 magnetization      -0.0000050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0066
  1.0066

  free energy =  -0.182267444457E+04  energy without entropy=  -0.182267444457E+04


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




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


    POTLOK:  cpu time      0.1429: real time      0.1439
    SETDIJ:  cpu time      0.9976: real time      1.0002
    EDDIAG:  cpu time      0.7420: real time      0.7470
  RMM-DIIS:  cpu time      3.5394: real time      3.5643
    ORTHCH:  cpu time      0.1549: real time      0.1558
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1328: real time      0.1334
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7131: real time      5.7480

 eigenvalue-minimisations  :  3484
 total energy-change (2. order) :-0.2419898E-03  (-0.9266555E-03)
 number of electron    1199.9999918 magnetization       0.0000000
 augmentation part      -31.6865908 magnetization       0.0000014

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2384
  1.2384  1.2384

  free energy =  -0.182267468656E+04  energy without entropy=  -0.182267468656E+04


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




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


    POTLOK:  cpu time      0.1427: real time      0.1438
    SETDIJ:  cpu time      0.9936: real time      0.9960
    EDDIAG:  cpu time      0.7290: real time      0.7337
  RMM-DIIS:  cpu time      3.4374: real time      3.4607
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1313: real time      0.1319
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.5943: real time      5.6273

 eigenvalue-minimisations  :  3372
 total energy-change (2. order) : 0.2933682E-03  (-0.1701910E-03)
 number of electron    1199.9999918 magnetization       0.0000000
 augmentation part      -31.6868216 magnetization       0.0000057

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4317
  2.1492  1.2709  0.8750

  free energy =  -0.182267439319E+04  energy without entropy=  -0.182267439319E+04


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1424: real time      0.1433
    SETDIJ:  cpu time      1.0017: real time      1.0043
    EDDIAG:  cpu time      0.7551: real time      0.7617
  RMM-DIIS:  cpu time      2.5048: real time      2.5223
    ORTHCH:  cpu time      0.1540: real time      0.1551
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.5600: real time      4.5888

 eigenvalue-minimisations  :  2353
 total energy-change (2. order) :-0.1370623E-04  (-0.4869574E-04)
 number of electron    1199.9999918 magnetization       0.0000000
 augmentation part      -31.6868216 magnetization       0.0000057

  free energy =  -0.182267440690E+04  energy without entropy=  -0.182267440690E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.004   1.379   0.371   2.754
    2        1.005   1.387   0.375   2.767
    3        1.006   1.389   0.375   2.770
    4        1.004   1.380   0.371   2.755
    5        1.004   1.380   0.371   2.755
    6        1.006   1.393   0.377   2.777
    7        1.007   1.400   0.381   2.787
    8        1.005   1.389   0.375   2.770
    9        1.005   1.382   0.372   2.759
   10        1.005   1.389   0.375   2.769
   11        1.004   1.381   0.371   2.757
   12        1.005   1.383   0.373   2.761
   13        1.005   1.382   0.372   2.759
   14        1.005   1.384   0.373   2.761
   15        1.006   1.392   0.377   2.774
   16        1.004   1.379   0.371   2.754
   17        1.005   1.385   0.373   2.763
   18        1.007   1.396   0.379   2.781
   19        1.005   1.385   0.374   2.764
   20        1.005   1.384   0.373   2.762
   21        1.006   1.387   0.374   2.766
   22        1.004   1.379   0.371   2.754
   23        1.004   1.382   0.372   2.758
   24        1.006   1.395   0.378   2.779
   25        1.006   1.393   0.377   2.777
   26        1.005   1.388   0.375   2.767
   27        1.005   1.385   0.374   2.763
   28        1.005   1.387   0.374   2.766
   29        1.004   1.381   0.372   2.757
   30        1.005   1.388   0.375   2.769
   31        1.005   1.384   0.373   2.761
   32        1.005   1.383   0.372   2.761
   33        1.005   1.388   0.376   2.769
   34        1.007   1.398   0.380   2.784
   35        1.006   1.386   0.374   2.765
   36        1.005   1.385   0.374   2.764
   37        1.005   1.388   0.375   2.768
   38        1.004   1.382   0.373   2.759
   39        1.006   1.386   0.374   2.766
   40        1.005   1.387   0.374   2.766
   41        1.006   1.394   0.378   2.778
   42        1.004   1.381   0.371   2.757
   43        1.006   1.390   0.376   2.771
   44        1.005   1.385   0.374   2.764
   45        1.004   1.385   0.374   2.763
   46        1.005   1.387   0.374   2.766
   47        1.005   1.387   0.374   2.767
   48        1.006   1.391   0.376   2.773
   49        1.005   1.381   0.372   2.757
   50        1.005   1.383   0.372   2.760
   51        1.006   1.390   0.376   2.772
   52        1.007   1.397   0.380   2.784
   53        1.005   1.385   0.374   2.764
   54        1.004   1.374   0.368   2.746
   55        1.006   1.387   0.375   2.767
   56        1.004   1.381   0.372   2.757
   57        1.003   1.373   0.367   2.744
   58        1.006   1.393   0.377   2.777
   59        1.007   1.396   0.379   2.781
   60        1.004   1.384   0.374   2.762
   61        1.005   1.383   0.373   2.760
   62        1.005   1.382   0.372   2.759
   63        1.005   1.385   0.374   2.764
   64        1.004   1.384   0.373   2.761
   65        1.004   1.377   0.369   2.750
   66        1.006   1.390   0.376   2.772
   67        1.006   1.391   0.376   2.773
   68        1.004   1.381   0.372   2.757
   69        1.005   1.386   0.374   2.765
   70        1.006   1.389   0.375   2.770
   71        1.004   1.380   0.372   2.756
   72        1.004   1.381   0.371   2.756
   73        1.006   1.389   0.375   2.770
   74        1.006   1.391   0.376   2.772
   75        1.004   1.379   0.371   2.755
   76        1.005   1.389   0.375   2.769
   77        1.005   1.385   0.373   2.763
   78        1.005   1.387   0.374   2.766
   79        1.007   1.398   0.379   2.784
   80        1.004   1.377   0.370   2.751
   81        1.006   1.390   0.376   2.772
   82        1.006   1.391   0.376   2.774
   83        1.005   1.389   0.375   2.769
   84        1.003   1.377   0.370   2.750
   85        1.005   1.386   0.374   2.764
   86        1.007   1.396   0.379   2.782
   87        1.005   1.384   0.373   2.762
   88        1.004   1.380   0.371   2.755
   89        1.004   1.384   0.373   2.761
   90        1.005   1.389   0.376   2.770
   91        1.005   1.385   0.374   2.763
   92        1.004   1.378   0.370   2.752
   93        1.005   1.387   0.374   2.766
   94        1.007   1.397   0.379   2.782
   95        1.006   1.392   0.376   2.775
   96        1.005   1.383   0.372   2.761
   97        1.007   1.398   0.380   2.785
   98        1.003   1.373   0.368   2.744
   99        1.005   1.384   0.373   2.762
  100        1.005   1.385   0.374   2.763
  101        1.007   1.395   0.378   2.780
  102        1.004   1.378   0.370   2.752
  103        1.004   1.380   0.371   2.756
  104        1.005   1.386   0.374   2.766
  105        1.005   1.387   0.375   2.767
  106        1.004   1.380   0.371   2.755
  107        1.005   1.383   0.372   2.760
  108        1.006   1.394   0.378   2.778
  109        1.004   1.381   0.372   2.758
  110        1.004   1.377   0.369   2.751
  111        1.006   1.391   0.376   2.773
  112        1.008   1.401   0.381   2.789
  113        1.006   1.388   0.375   2.768
  114        1.005   1.383   0.372   2.760
  115        1.006   1.390   0.376   2.772
  116        1.004   1.376   0.369   2.749
  117        1.006   1.389   0.375   2.769
  118        1.004   1.379   0.371   2.754
  119        1.007   1.396   0.378   2.781
  120        1.005   1.389   0.376   2.770
  121        1.003   1.372   0.367   2.743
  122        1.004   1.382   0.372   2.759
  123        1.006   1.390   0.376   2.772
  124        1.003   1.372   0.368   2.742
  125        1.004   1.378   0.370   2.752
  126        1.006   1.394   0.378   2.778
  127        1.004   1.375   0.369   2.748
  128        1.005   1.382   0.372   2.759
  129        1.004   1.380   0.371   2.755
  130        1.006   1.388   0.374   2.768
  131        1.006   1.391   0.376   2.773
  132        1.004   1.378   0.370   2.752
  133        1.004   1.382   0.372   2.759
  134        1.008   1.399   0.379   2.786
  135        1.004   1.379   0.371   2.753
  136        1.006   1.392   0.377   2.774
  137        1.005   1.383   0.372   2.760
  138        1.005   1.384   0.373   2.762
  139        1.005   1.382   0.372   2.759
  140        1.005   1.386   0.374   2.765
  141        1.004   1.380   0.371   2.755
  142        1.005   1.384   0.373   2.762
  143        1.004   1.380   0.371   2.755
  144        1.005   1.381   0.371   2.757
  145        1.005   1.383   0.372   2.760
  146        1.006   1.391   0.377   2.773
  147        1.005   1.384   0.373   2.762
  148        1.004   1.376   0.369   2.748
  149        1.003   1.374   0.368   2.745
  150        1.006   1.396   0.379   2.781
  151        1.239   2.449   0.000   3.689
  152        1.240   2.448   0.000   3.688
  153        1.239   2.450   0.000   3.689
  154        1.239   2.454   0.000   3.693
  155        1.239   2.446   0.000   3.685
  156        1.239   2.449   0.000   3.689
  157        1.239   2.452   0.000   3.691
  158        1.239   2.452   0.000   3.691
  159        1.239   2.448   0.000   3.687
  160        1.239   2.448   0.000   3.687
  161        1.239   2.457   0.000   3.696
  162        1.239   2.449   0.000   3.689
  163        1.239   2.449   0.000   3.688
  164        1.239   2.449   0.000   3.689
  165        1.239   2.457   0.000   3.696
  166        1.239   2.454   0.000   3.693
  167        1.239   2.446   0.000   3.686
  168        1.239   2.450   0.000   3.689
  169        1.239   2.454   0.000   3.693
  170        1.240   2.448   0.000   3.687
  171        1.239   2.449   0.000   3.688
  172        1.239   2.457   0.000   3.697
  173        1.239   2.455   0.000   3.695
  174        1.239   2.449   0.000   3.688
  175        1.239   2.448   0.000   3.688
  176        1.239   2.449   0.000   3.688
  177        1.239   2.446   0.000   3.686
  178        1.239   2.444   0.000   3.683
  179        1.239   2.446   0.000   3.686
  180        1.239   2.449   0.000   3.688
  181        1.239   2.449   0.000   3.688
  182        1.240   2.449   0.000   3.689
  183        1.239   2.450   0.000   3.689
  184        1.239   2.456   0.000   3.695
  185        1.240   2.454   0.000   3.693
  186        1.239   2.450   0.000   3.690
  187        1.240   2.454   0.000   3.693
  188        1.240   2.447   0.000   3.687
  189        1.240   2.452   0.000   3.692
  190        1.239   2.452   0.000   3.691
  191        1.240   2.454   0.000   3.693
  192        1.239   2.451   0.000   3.690
  193        1.239   2.447   0.000   3.686
  194        1.239   2.448   0.000   3.687
  195        1.239   2.449   0.000   3.688
  196        1.239   2.447   0.000   3.686
  197        1.239   2.449   0.000   3.688
  198        1.239   2.452   0.000   3.692
  199        1.240   2.451   0.000   3.690
  200        1.240   2.451   0.000   3.691
  201        1.240   2.449   0.000   3.688
  202        1.240   2.450   0.000   3.690
  203        1.240   2.448   0.000   3.687
  204        1.240   2.447   0.000   3.687
  205        1.240   2.452   0.000   3.691
  206        1.240   2.449   0.000   3.689
  207        1.239   2.444   0.000   3.684
  208        1.239   2.448   0.000   3.688
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.447   0.000   3.686
  212        1.239   2.450   0.000   3.689
  213        1.239   2.449   0.000   3.689
  214        1.239   2.451   0.000   3.690
  215        1.239   2.454   0.000   3.693
  216        1.239   2.452   0.000   3.692
  217        1.240   2.448   0.000   3.688
  218        1.239   2.453   0.000   3.692
  219        1.240   2.448   0.000   3.688
  220        1.240   2.448   0.000   3.687
  221        1.239   2.449   0.000   3.688
  222        1.239   2.452   0.000   3.692
  223        1.240   2.447   0.000   3.686
  224        1.239   2.453   0.000   3.692
  225        1.239   2.452   0.000   3.691
  226        1.239   2.451   0.000   3.690
  227        1.239   2.452   0.000   3.691
  228        1.239   2.451   0.000   3.690
  229        1.239   2.452   0.000   3.691
  230        1.239   2.448   0.000   3.688
  231        1.239   2.449   0.000   3.689
  232        1.239   2.450   0.000   3.689
  233        1.239   2.448   0.000   3.688
  234        1.239   2.448   0.000   3.687
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.689
  237        1.239   2.448   0.000   3.687
  238        1.239   2.449   0.000   3.689
  239        1.239   2.448   0.000   3.687
  240        1.239   2.451   0.000   3.691
  241        1.239   2.449   0.000   3.689
  242        1.240   2.447   0.000   3.686
  243        1.239   2.451   0.000   3.690
  244        1.239   2.457   0.000   3.696
  245        1.240   2.450   0.000   3.689
  246        1.239   2.455   0.000   3.695
  247        1.239   2.449   0.000   3.688
  248        1.240   2.456   0.000   3.695
  249        1.239   2.448   0.000   3.688
  250        1.239   2.449   0.000   3.689
  251        1.239   2.452   0.000   3.691
  252        1.239   2.449   0.000   3.688
  253        1.239   2.449   0.000   3.688
  254        1.239   2.445   0.000   3.685
  255        1.239   2.453   0.000   3.692
  256        1.239   2.449   0.000   3.689
  257        1.240   2.448   0.000   3.687
  258        1.239   2.454   0.000   3.693
  259        1.240   2.453   0.000   3.693
  260        1.240   2.447   0.000   3.686
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.691
  263        1.240   2.454   0.000   3.693
  264        1.240   2.449   0.000   3.688
  265        1.240   2.445   0.000   3.684
  266        1.239   2.452   0.000   3.692
  267        1.240   2.444   0.000   3.683
  268        1.239   2.448   0.000   3.688
  269        1.239   2.453   0.000   3.692
  270        1.239   2.452   0.000   3.691
  271        1.239   2.450   0.000   3.689
  272        1.239   2.453   0.000   3.692
  273        1.239   2.455   0.000   3.695
  274        1.239   2.450   0.000   3.690
  275        1.239   2.453   0.000   3.693
  276        1.239   2.454   0.000   3.694
  277        1.239   2.453   0.000   3.692
  278        1.239   2.450   0.000   3.690
  279        1.239   2.448   0.000   3.688
  280        1.239   2.448   0.000   3.687
  281        1.239   2.450   0.000   3.690
  282        1.240   2.449   0.000   3.689
  283        1.240   2.449   0.000   3.689
  284        1.239   2.452   0.000   3.691
  285        1.239   2.448   0.000   3.687
  286        1.239   2.451   0.000   3.691
  287        1.239   2.450   0.000   3.690
  288        1.239   2.447   0.000   3.686
  289        1.240   2.447   0.000   3.686
  290        1.239   2.450   0.000   3.689
  291        1.239   2.451   0.000   3.690
  292        1.239   2.458   0.000   3.697
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.240   2.450   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.689
  298        1.240   2.449   0.000   3.688
  299        1.239   2.451   0.000   3.691
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.665 575.351  56.060 968.076



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14       -0.000   0.000  -0.000  -0.000
   15        0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000   0.000  -0.000  -0.000
   38       -0.000   0.000  -0.000  -0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46        0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000  -0.000  -0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000   0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000  -0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000  -0.000   0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000  -0.000   0.000  -0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1289: real time      0.1294
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8287: real time      1.8426
    FORCOR:  cpu time      1.1794: real time      1.1826
    FORHAR:  cpu time      0.0699: real time      0.0702
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.67440690 eV

  energy  without entropy=    -1822.67440690  energy(sigma->0) =    -1822.67440690
 
 d Force = 0.1137033E-01[ 0.833E-03, 0.219E-01]  d Energy = 0.1167037E-01-0.300E-03
 d Force =-0.2416243E+00[-0.287E+00,-0.196E+00]  d Ewald  =-0.2416310E+00 0.676E-05


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


    POTLOK:  cpu time      1.1333: real time      1.1523


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.466806    0.190702
  FORCE total and by dimension    3.303061    0.403235
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.0947
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135783.23 KBytes
  max/ min on nodes  :       7005.71       4290.40

    ORTHCH:  cpu time      0.7070: real time      0.7117
     LOOP+:  cpu time     34.9321: real time     35.2269


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


    POTLOK:  cpu time      0.1425: real time      0.1435
    SETDIJ:  cpu time      1.0030: real time      1.0055
     EDDAV:  cpu time      5.9490: real time      5.9910
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1336: real time      0.1341
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2317: real time      7.2779

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2234509E+00  (-0.8498735E+01)
 number of electron    1199.9999855 magnetization       0.0000000
 augmentation part      -31.6774856 magnetization       0.0001376

  free energy =  -0.182289784405E+04  energy without entropy=  -0.182289784405E+04


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




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


    POTLOK:  cpu time      0.1605: real time      0.1624
    SETDIJ:  cpu time      0.9966: real time      0.9995
    EDDIAG:  cpu time      0.7481: real time      0.7531
  RMM-DIIS:  cpu time      3.4287: real time      3.4541
    ORTHCH:  cpu time      0.1595: real time      0.1612
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1314: real time      0.1320
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6286: real time      5.6661

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9537430E-01  (-0.1359169E+00)
 number of electron    1199.9999855 magnetization       0.0000000
 augmentation part      -31.6722009 magnetization       0.0000598

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0103
  1.0103

  free energy =  -0.182299321834E+04  energy without entropy=  -0.182299321834E+04


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




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


    POTLOK:  cpu time      0.1422: real time      0.1432
    SETDIJ:  cpu time      0.9994: real time      1.0022
    EDDIAG:  cpu time      0.7290: real time      0.7337
  RMM-DIIS:  cpu time      3.6331: real time      3.6598
    ORTHCH:  cpu time      0.1616: real time      0.1627
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1328: real time      0.1334
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8022: real time      5.8392

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.4967051E-02  (-0.1864889E-01)
 number of electron    1199.9999855 magnetization      -0.0000000
 augmentation part      -31.6717841 magnetization       0.0000511

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2645
  1.2645  1.2645

  free energy =  -0.182299818539E+04  energy without entropy=  -0.182299818539E+04


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




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


    POTLOK:  cpu time      0.1668: real time      0.1679
    SETDIJ:  cpu time      0.9985: real time      1.0013
    EDDIAG:  cpu time      0.7324: real time      0.7374
  RMM-DIIS:  cpu time      3.4160: real time      3.4412
    ORTHCH:  cpu time      0.1554: real time      0.1563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1319: real time      0.1325
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6056: real time      5.6412

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.5914280E-02  (-0.3119301E-02)
 number of electron    1199.9999855 magnetization      -0.0000000
 augmentation part      -31.6795334 magnetization       0.0000410

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4443
  2.1922  0.9214  1.2193

  free energy =  -0.182299227111E+04  energy without entropy=  -0.182299227111E+04


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




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


    POTLOK:  cpu time      0.1549: real time      0.1586
    SETDIJ:  cpu time      0.9912: real time      0.9939
    EDDIAG:  cpu time      0.7278: real time      0.7326
  RMM-DIIS:  cpu time      3.6478: real time      3.6799
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1322: real time      0.1328
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8144: real time      5.8593

 eigenvalue-minimisations  :  3525
 total energy-change (2. order) :-0.9513902E-04  (-0.9895050E-03)
 number of electron    1199.9999855 magnetization      -0.0000000
 augmentation part      -31.6821212 magnetization       0.0000066

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4414
  2.2649  1.3148  1.3148  0.8709

  free energy =  -0.182299236625E+04  energy without entropy=  -0.182299236625E+04


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




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


    POTLOK:  cpu time      0.1412: real time      0.1423
    SETDIJ:  cpu time      0.9960: real time      0.9988
    EDDIAG:  cpu time      0.7624: real time      0.7674
  RMM-DIIS:  cpu time      3.3910: real time      3.4164
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1318: real time      0.1324
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.5826: real time      5.6184

 eigenvalue-minimisations  :  3231
 total energy-change (2. order) :-0.1249633E-03  (-0.2045352E-03)
 number of electron    1199.9999855 magnetization      -0.0000000
 augmentation part      -31.6793898 magnetization      -0.0000049

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4439
  2.6666  1.3713  1.3713  0.9998  0.8103

  free energy =  -0.182299249122E+04  energy without entropy=  -0.182299249122E+04


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




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


    POTLOK:  cpu time      0.1629: real time      0.1640
    SETDIJ:  cpu time      0.9935: real time      0.9963
    EDDIAG:  cpu time      0.7276: real time      0.7323
  RMM-DIIS:  cpu time      2.3511: real time      2.3689
    ORTHCH:  cpu time      0.1554: real time      0.1563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3916: real time      4.4190

 eigenvalue-minimisations  :  2201
 total energy-change (2. order) :-0.2300226E-04  (-0.2651916E-04)
 number of electron    1199.9999855 magnetization      -0.0000000
 augmentation part      -31.6793898 magnetization      -0.0000049

  free energy =  -0.182299251422E+04  energy without entropy=  -0.182299251422E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.384   0.373   2.762
    2        1.004   1.379   0.371   2.753
    3        1.005   1.386   0.374   2.765
    4        1.004   1.380   0.371   2.755
    5        1.005   1.385   0.373   2.763
    6        1.006   1.389   0.375   2.770
    7        1.005   1.390   0.376   2.771
    8        1.006   1.394   0.377   2.778
    9        1.005   1.383   0.373   2.761
   10        1.004   1.379   0.370   2.754
   11        1.005   1.387   0.375   2.767
   12        1.005   1.386   0.374   2.765
   13        1.005   1.383   0.373   2.761
   14        1.005   1.386   0.374   2.765
   15        1.006   1.390   0.376   2.771
   16        1.004   1.381   0.372   2.757
   17        1.006   1.388   0.375   2.768
   18        1.006   1.394   0.378   2.778
   19        1.005   1.387   0.375   2.767
   20        1.004   1.380   0.371   2.755
   21        1.006   1.392   0.377   2.776
   22        1.005   1.386   0.374   2.766
   23        1.003   1.371   0.367   2.741
   24        1.004   1.378   0.370   2.753
   25        1.006   1.389   0.376   2.771
   26        1.005   1.385   0.373   2.763
   27        1.006   1.389   0.376   2.771
   28        1.005   1.383   0.372   2.761
   29        1.006   1.391   0.376   2.774
   30        1.004   1.382   0.372   2.758
   31        1.004   1.381   0.371   2.757
   32        1.006   1.390   0.376   2.771
   33        1.006   1.390   0.376   2.771
   34        1.006   1.391   0.377   2.774
   35        1.004   1.376   0.369   2.748
   36        1.005   1.386   0.374   2.765
   37        1.005   1.385   0.374   2.764
   38        1.004   1.383   0.373   2.760
   39        1.006   1.392   0.377   2.776
   40        1.006   1.391   0.376   2.772
   41        1.005   1.385   0.374   2.764
   42        1.004   1.379   0.371   2.754
   43        1.005   1.384   0.373   2.761
   44        1.006   1.391   0.376   2.773
   45        1.004   1.378   0.370   2.752
   46        1.005   1.386   0.374   2.764
   47        1.007   1.400   0.380   2.787
   48        1.005   1.386   0.374   2.764
   49        1.005   1.388   0.375   2.769
   50        1.006   1.392   0.377   2.774
   51        1.007   1.400   0.381   2.787
   52        1.005   1.389   0.376   2.770
   53        1.005   1.384   0.373   2.763
   54        1.004   1.375   0.368   2.747
   55        1.005   1.384   0.373   2.761
   56        1.004   1.380   0.371   2.755
   57        1.004   1.381   0.371   2.757
   58        1.004   1.382   0.372   2.758
   59        1.007   1.399   0.380   2.786
   60        1.006   1.392   0.377   2.775
   61        1.005   1.386   0.374   2.765
   62        1.006   1.395   0.378   2.780
   63        1.005   1.387   0.374   2.767
   64        1.005   1.385   0.374   2.764
   65        1.004   1.378   0.370   2.752
   66        1.004   1.383   0.373   2.761
   67        1.006   1.391   0.377   2.774
   68        1.006   1.391   0.376   2.773
   69        1.006   1.388   0.375   2.769
   70        1.006   1.390   0.376   2.772
   71        1.005   1.384   0.373   2.762
   72        1.006   1.392   0.377   2.774
   73        1.006   1.393   0.377   2.776
   74        1.005   1.386   0.374   2.766
   75        1.004   1.382   0.372   2.758
   76        1.005   1.384   0.373   2.762
   77        1.005   1.386   0.374   2.765
   78        1.005   1.387   0.374   2.767
   79        1.006   1.393   0.377   2.776
   80        1.003   1.375   0.369   2.747
   81        1.006   1.394   0.378   2.778
   82        1.005   1.383   0.372   2.760
   83        1.005   1.385   0.374   2.764
   84        1.004   1.378   0.370   2.752
   85        1.005   1.388   0.375   2.769
   86        1.005   1.382   0.372   2.759
   87        1.006   1.393   0.377   2.776
   88        1.005   1.386   0.374   2.764
   89        1.006   1.395   0.378   2.779
   90        1.004   1.381   0.371   2.756
   91        1.004   1.383   0.373   2.760
   92        1.004   1.379   0.371   2.754
   93        1.005   1.386   0.374   2.764
   94        1.006   1.392   0.377   2.775
   95        1.004   1.383   0.373   2.760
   96        1.004   1.380   0.371   2.755
   97        1.006   1.392   0.377   2.775
   98        1.005   1.385   0.374   2.763
   99        1.005   1.384   0.373   2.762
  100        1.005   1.385   0.373   2.763
  101        1.007   1.399   0.380   2.786
  102        1.004   1.377   0.370   2.751
  103        1.006   1.390   0.375   2.771
  104        1.004   1.377   0.370   2.751
  105        1.005   1.388   0.375   2.768
  106        1.005   1.384   0.373   2.762
  107        1.005   1.382   0.372   2.758
  108        1.005   1.383   0.373   2.760
  109        1.004   1.383   0.373   2.761
  110        1.005   1.382   0.372   2.758
  111        1.007   1.398   0.380   2.784
  112        1.004   1.381   0.372   2.757
  113        1.005   1.382   0.372   2.759
  114        1.005   1.381   0.372   2.758
  115        1.005   1.386   0.374   2.764
  116        1.006   1.391   0.377   2.773
  117        1.006   1.392   0.377   2.774
  118        1.004   1.380   0.371   2.755
  119        1.005   1.383   0.373   2.761
  120        1.005   1.383   0.373   2.761
  121        1.005   1.383   0.372   2.760
  122        1.005   1.387   0.374   2.766
  123        1.006   1.390   0.376   2.771
  124        1.004   1.381   0.371   2.756
  125        1.005   1.384   0.373   2.762
  126        1.004   1.376   0.369   2.749
  127        1.005   1.384   0.373   2.761
  128        1.005   1.383   0.372   2.759
  129        1.005   1.386   0.374   2.765
  130        1.005   1.384   0.373   2.762
  131        1.007   1.395   0.378   2.780
  132        1.004   1.381   0.372   2.757
  133        1.004   1.381   0.372   2.758
  134        1.007   1.395   0.378   2.780
  135        1.005   1.388   0.375   2.768
  136        1.005   1.384   0.373   2.762
  137        1.004   1.377   0.370   2.751
  138        1.006   1.393   0.377   2.777
  139        1.005   1.383   0.372   2.760
  140        1.004   1.383   0.372   2.760
  141        1.004   1.381   0.371   2.757
  142        1.006   1.394   0.378   2.778
  143        1.004   1.381   0.372   2.757
  144        1.005   1.386   0.374   2.765
  145        1.005   1.387   0.374   2.766
  146        1.006   1.391   0.377   2.773
  147        1.003   1.374   0.368   2.745
  148        1.005   1.384   0.373   2.762
  149        1.005   1.388   0.375   2.769
  150        1.006   1.390   0.376   2.771
  151        1.239   2.450   0.000   3.689
  152        1.239   2.447   0.000   3.687
  153        1.239   2.452   0.000   3.691
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.689
  158        1.239   2.451   0.000   3.690
  159        1.239   2.452   0.000   3.691
  160        1.239   2.452   0.000   3.691
  161        1.239   2.452   0.000   3.691
  162        1.239   2.451   0.000   3.690
  163        1.239   2.453   0.000   3.692
  164        1.239   2.449   0.000   3.689
  165        1.239   2.451   0.000   3.690
  166        1.239   2.452   0.000   3.691
  167        1.239   2.449   0.000   3.689
  168        1.239   2.449   0.000   3.688
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.689
  171        1.239   2.449   0.000   3.688
  172        1.239   2.452   0.000   3.691
  173        1.239   2.454   0.000   3.694
  174        1.239   2.448   0.000   3.687
  175        1.239   2.450   0.000   3.689
  176        1.239   2.451   0.000   3.691
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.450   0.000   3.689
  180        1.239   2.451   0.000   3.690
  181        1.239   2.452   0.000   3.691
  182        1.239   2.446   0.000   3.685
  183        1.239   2.452   0.000   3.691
  184        1.239   2.449   0.000   3.689
  185        1.240   2.448   0.000   3.688
  186        1.239   2.448   0.000   3.687
  187        1.239   2.450   0.000   3.690
  188        1.239   2.450   0.000   3.689
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.689
  191        1.239   2.453   0.000   3.692
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.689
  194        1.239   2.449   0.000   3.689
  195        1.239   2.449   0.000   3.689
  196        1.239   2.452   0.000   3.691
  197        1.239   2.450   0.000   3.689
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.691
  200        1.239   2.449   0.000   3.689
  201        1.239   2.451   0.000   3.690
  202        1.240   2.445   0.000   3.685
  203        1.240   2.450   0.000   3.689
  204        1.239   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.689
  206        1.239   2.452   0.000   3.692
  207        1.239   2.451   0.000   3.690
  208        1.239   2.448   0.000   3.687
  209        1.239   2.449   0.000   3.688
  210        1.239   2.454   0.000   3.693
  211        1.239   2.451   0.000   3.690
  212        1.239   2.449   0.000   3.689
  213        1.239   2.452   0.000   3.692
  214        1.239   2.451   0.000   3.691
  215        1.239   2.451   0.000   3.690
  216        1.239   2.447   0.000   3.687
  217        1.239   2.451   0.000   3.690
  218        1.239   2.452   0.000   3.691
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.689
  221        1.239   2.454   0.000   3.693
  222        1.239   2.450   0.000   3.689
  223        1.239   2.448   0.000   3.687
  224        1.239   2.451   0.000   3.691
  225        1.239   2.453   0.000   3.692
  226        1.239   2.450   0.000   3.689
  227        1.239   2.451   0.000   3.690
  228        1.239   2.450   0.000   3.689
  229        1.239   2.450   0.000   3.689
  230        1.239   2.450   0.000   3.690
  231        1.239   2.452   0.000   3.692
  232        1.239   2.450   0.000   3.689
  233        1.239   2.450   0.000   3.689
  234        1.239   2.449   0.000   3.688
  235        1.239   2.451   0.000   3.690
  236        1.239   2.452   0.000   3.692
  237        1.239   2.451   0.000   3.691
  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   2.447   0.000   3.687
  242        1.239   2.449   0.000   3.689
  243        1.239   2.451   0.000   3.690
  244        1.239   2.452   0.000   3.691
  245        1.240   2.446   0.000   3.686
  246        1.239   2.451   0.000   3.691
  247        1.239   2.450   0.000   3.689
  248        1.239   2.446   0.000   3.685
  249        1.239   2.449   0.000   3.688
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.689
  253        1.239   2.451   0.000   3.691
  254        1.239   2.450   0.000   3.689
  255        1.239   2.452   0.000   3.691
  256        1.239   2.452   0.000   3.691
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.692
  259        1.239   2.450   0.000   3.689
  260        1.240   2.446   0.000   3.686
  261        1.239   2.452   0.000   3.691
  262        1.239   2.450   0.000   3.690
  263        1.240   2.446   0.000   3.686
  264        1.240   2.447   0.000   3.687
  265        1.239   2.449   0.000   3.688
  266        1.239   2.447   0.000   3.686
  267        1.239   2.449   0.000   3.689
  268        1.239   2.450   0.000   3.689
  269        1.239   2.453   0.000   3.692
  270        1.239   2.449   0.000   3.688
  271        1.239   2.452   0.000   3.691
  272        1.239   2.455   0.000   3.694
  273        1.239   2.453   0.000   3.692
  274        1.239   2.450   0.000   3.689
  275        1.239   2.453   0.000   3.692
  276        1.239   2.453   0.000   3.692
  277        1.239   2.450   0.000   3.689
  278        1.239   2.451   0.000   3.690
  279        1.239   2.448   0.000   3.688
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.689
  282        1.240   2.444   0.000   3.684
  283        1.239   2.449   0.000   3.688
  284        1.239   2.451   0.000   3.691
  285        1.239   2.452   0.000   3.691
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.692
  289        1.239   2.450   0.000   3.689
  290        1.239   2.451   0.000   3.690
  291        1.239   2.448   0.000   3.688
  292        1.239   2.455   0.000   3.694
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.453   0.000   3.692
  297        1.239   2.451   0.000   3.690
  298        1.239   2.449   0.000   3.688
  299        1.239   2.449   0.000   3.689
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.656 575.415  56.072 968.143



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000  -0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000  -0.000  -0.000
   67       -0.000   0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000  -0.000  -0.000  -0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000  -0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000   0.000  -0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000  -0.000   0.000   0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000  -0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000   0.000   0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000  -0.000  -0.000  -0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000  -0.000   0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000   0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000   0.000   0.000   0.000
  221       -0.000  -0.000   0.000  -0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1280: real time      0.1285
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.7859: real time      1.7971
    FORCOR:  cpu time      1.1780: real time      1.1811
    FORHAR:  cpu time      0.0698: real time      0.0701
    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  =     -1822.99251422 eV

  energy  without entropy=    -1822.99251422  energy(sigma->0) =    -1822.99251422
 
 d Force = 0.3165013E+00[ 0.544E-01, 0.579E+00]  d Energy = 0.3181073E+00-0.161E-02
 d Force =-0.8147816E+00[-0.153E+01,-0.972E-01]  d Ewald  =-0.8152750E+00 0.493E-03


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


    POTLOK:  cpu time      1.1423: real time      1.1455


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.262609    0.114406
  FORCE total and by dimension    1.981579    0.239377
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.318107  1 .order   -0.316501   -0.578638   -0.054364
  (g-gl).g = 0.524E+00      g.g   = 0.526E+00  gl.gl    = 0.107E+01
 g(Force)  = 0.526E+00   g(Stress)= 0.000E+00 ortho     = 0.531E-02
 gamma     =   0.49009
 trial     =   1.09396
 opt step  =   1.20515  (harmonic =   1.20740) maximal distance =0.02650234
 next E    = -1822.995279   (d E  =  -0.32087)


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


    WAVPRE:  cpu time      0.0678: real time      0.1023
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135777.44 KBytes
  max/ min on nodes  :       7005.91       4290.26

    ORTHCH:  cpu time      0.7061: real time      0.7105
     LOOP+:  cpu time     45.2344: real time     45.5871


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


    POTLOK:  cpu time      0.1421: real time      0.1432
    SETDIJ:  cpu time      1.0050: real time      1.0075
     EDDAV:  cpu time      7.0354: real time      7.0824
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1365: real time      0.1371
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.3229: real time      8.3742

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.2068139E-02  (-0.8824561E-01)
 number of electron    1199.9999850 magnetization      -0.0000000
 augmentation part      -31.6793717 magnetization       0.0000139

  free energy =  -0.182299455935E+04  energy without entropy=  -0.182299455935E+04


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




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


    POTLOK:  cpu time      0.1427: real time      0.1436
    SETDIJ:  cpu time      0.9964: real time      0.9988
    EDDIAG:  cpu time      0.7424: real time      0.7469
  RMM-DIIS:  cpu time      3.5165: real time      3.5393
    ORTHCH:  cpu time      0.1555: real time      0.1564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1298: real time      0.1304
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6875: real time      5.7195

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1030666E-02  (-0.1441589E-02)
 number of electron    1199.9999850 magnetization      -0.0000000
 augmentation part      -31.6794910 magnetization       0.0000076

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0035
  1.0035

  free energy =  -0.182299559002E+04  energy without entropy=  -0.182299559002E+04


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




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


    POTLOK:  cpu time      0.1428: real time      0.1437
    SETDIJ:  cpu time      0.9941: real time      0.9964
    EDDIAG:  cpu time      0.7613: real time      0.7658
  RMM-DIIS:  cpu time      3.2915: real time      3.3131
    ORTHCH:  cpu time      0.1605: real time      0.1614
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1332: real time      0.1338
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.4870: real time      5.5178

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.7409861E-04  (-0.2084782E-03)
 number of electron    1199.9999850 magnetization      -0.0000000
 augmentation part      -31.6795734 magnetization       0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2590
  1.2590  1.2590

  free energy =  -0.182299566412E+04  energy without entropy=  -0.182299566412E+04


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




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


    POTLOK:  cpu time      0.1421: real time      0.1430
    SETDIJ:  cpu time      1.0026: real time      1.0049
    EDDIAG:  cpu time      0.7304: real time      0.7349
  RMM-DIIS:  cpu time      2.3399: real time      2.3550
    ORTHCH:  cpu time      0.1577: real time      0.1589
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.3745: real time      4.3985

 eigenvalue-minimisations  :  2195
 total energy-change (2. order) : 0.5979302E-04  (-0.3240521E-04)
 number of electron    1199.9999850 magnetization      -0.0000000
 augmentation part      -31.6795734 magnetization       0.0000016

  free energy =  -0.182299560433E+04  energy without entropy=  -0.182299560433E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.384   0.373   2.762
    2        1.004   1.378   0.370   2.751
    3        1.005   1.386   0.374   2.764
    4        1.004   1.380   0.371   2.755
    5        1.005   1.385   0.374   2.764
    6        1.006   1.389   0.375   2.769
    7        1.005   1.389   0.375   2.769
    8        1.006   1.395   0.378   2.779
    9        1.005   1.384   0.373   2.761
   10        1.004   1.378   0.370   2.752
   11        1.005   1.388   0.375   2.768
   12        1.005   1.386   0.374   2.765
   13        1.005   1.383   0.373   2.761
   14        1.005   1.386   0.374   2.765
   15        1.006   1.390   0.376   2.771
   16        1.004   1.381   0.372   2.757
   17        1.006   1.388   0.375   2.769
   18        1.006   1.394   0.378   2.777
   19        1.005   1.387   0.375   2.767
   20        1.004   1.379   0.371   2.754
   21        1.006   1.393   0.377   2.777
   22        1.005   1.387   0.375   2.767
   23        1.003   1.370   0.366   2.740
   24        1.004   1.377   0.370   2.750
   25        1.006   1.389   0.375   2.770
   26        1.005   1.384   0.373   2.762
   27        1.006   1.390   0.376   2.771
   28        1.005   1.383   0.372   2.760
   29        1.006   1.392   0.377   2.775
   30        1.004   1.381   0.371   2.757
   31        1.004   1.381   0.371   2.756
   32        1.006   1.391   0.376   2.773
   33        1.006   1.390   0.376   2.771
   34        1.006   1.391   0.377   2.773
   35        1.004   1.374   0.368   2.746
   36        1.005   1.386   0.374   2.765
   37        1.005   1.385   0.373   2.763
   38        1.005   1.383   0.373   2.761
   39        1.006   1.393   0.377   2.777
   40        1.006   1.391   0.376   2.773
   41        1.005   1.384   0.373   2.762
   42        1.004   1.379   0.371   2.754
   43        1.005   1.383   0.373   2.760
   44        1.006   1.391   0.376   2.774
   45        1.004   1.378   0.370   2.751
   46        1.005   1.385   0.374   2.764
   47        1.007   1.401   0.381   2.789
   48        1.005   1.385   0.374   2.764
   49        1.006   1.389   0.376   2.770
   50        1.006   1.393   0.377   2.776
   51        1.007   1.401   0.381   2.789
   52        1.005   1.388   0.375   2.768
   53        1.005   1.384   0.373   2.763
   54        1.004   1.375   0.368   2.747
   55        1.005   1.383   0.372   2.760
   56        1.004   1.380   0.371   2.755
   57        1.004   1.382   0.372   2.758
   58        1.004   1.380   0.371   2.756
   59        1.007   1.399   0.380   2.786
   60        1.006   1.393   0.377   2.777
   61        1.005   1.386   0.374   2.765
   62        1.007   1.396   0.379   2.782
   63        1.005   1.387   0.375   2.767
   64        1.005   1.386   0.374   2.764
   65        1.004   1.378   0.370   2.752
   66        1.004   1.383   0.372   2.759
   67        1.006   1.392   0.377   2.774
   68        1.006   1.392   0.377   2.775
   69        1.006   1.389   0.375   2.769
   70        1.006   1.390   0.376   2.772
   71        1.005   1.384   0.373   2.762
   72        1.006   1.393   0.377   2.776
   73        1.006   1.393   0.377   2.776
   74        1.005   1.386   0.374   2.765
   75        1.004   1.382   0.372   2.758
   76        1.005   1.384   0.373   2.762
   77        1.005   1.386   0.374   2.765
   78        1.005   1.387   0.374   2.767
   79        1.006   1.392   0.377   2.775
   80        1.003   1.375   0.369   2.747
   81        1.007   1.395   0.378   2.779
   82        1.005   1.382   0.372   2.758
   83        1.005   1.385   0.374   2.764
   84        1.004   1.378   0.370   2.752
   85        1.006   1.389   0.375   2.769
   86        1.004   1.381   0.371   2.756
   87        1.006   1.394   0.378   2.777
   88        1.005   1.386   0.374   2.765
   89        1.006   1.396   0.379   2.781
   90        1.004   1.380   0.371   2.755
   91        1.004   1.382   0.373   2.760
   92        1.004   1.379   0.371   2.754
   93        1.005   1.386   0.374   2.764
   94        1.006   1.391   0.377   2.774
   95        1.004   1.382   0.372   2.758
   96        1.004   1.379   0.371   2.754
   97        1.006   1.391   0.377   2.774
   98        1.005   1.386   0.375   2.766
   99        1.005   1.384   0.373   2.762
  100        1.005   1.385   0.373   2.763
  101        1.007   1.399   0.380   2.786
  102        1.004   1.377   0.370   2.751
  103        1.006   1.391   0.376   2.772
  104        1.004   1.376   0.369   2.749
  105        1.005   1.388   0.375   2.768
  106        1.005   1.385   0.373   2.763
  107        1.005   1.382   0.372   2.758
  108        1.004   1.382   0.372   2.759
  109        1.005   1.383   0.373   2.761
  110        1.005   1.382   0.372   2.759
  111        1.007   1.398   0.380   2.785
  112        1.004   1.379   0.371   2.754
  113        1.004   1.381   0.372   2.758
  114        1.005   1.381   0.372   2.758
  115        1.005   1.385   0.373   2.764
  116        1.006   1.392   0.377   2.776
  117        1.006   1.392   0.377   2.775
  118        1.004   1.380   0.371   2.755
  119        1.005   1.382   0.372   2.759
  120        1.005   1.383   0.373   2.760
  121        1.005   1.384   0.373   2.762
  122        1.005   1.387   0.374   2.767
  123        1.005   1.389   0.376   2.770
  124        1.004   1.382   0.372   2.758
  125        1.005   1.385   0.374   2.763
  126        1.003   1.374   0.368   2.746
  127        1.005   1.384   0.373   2.762
  128        1.005   1.383   0.372   2.759
  129        1.005   1.387   0.374   2.766
  130        1.005   1.384   0.373   2.761
  131        1.007   1.396   0.379   2.781
  132        1.004   1.381   0.372   2.758
  133        1.004   1.381   0.372   2.758
  134        1.007   1.395   0.378   2.780
  135        1.005   1.389   0.375   2.769
  136        1.005   1.383   0.372   2.761
  137        1.004   1.377   0.370   2.750
  138        1.006   1.394   0.378   2.778
  139        1.005   1.383   0.372   2.760
  140        1.004   1.382   0.372   2.759
  141        1.004   1.381   0.371   2.757
  142        1.006   1.396   0.378   2.780
  143        1.004   1.381   0.372   2.757
  144        1.005   1.386   0.374   2.765
  145        1.005   1.387   0.374   2.767
  146        1.006   1.391   0.377   2.773
  147        1.003   1.373   0.368   2.744
  148        1.005   1.385   0.373   2.763
  149        1.006   1.390   0.376   2.772
  150        1.005   1.389   0.376   2.771
  151        1.239   2.450   0.000   3.689
  152        1.239   2.447   0.000   3.686
  153        1.239   2.452   0.000   3.692
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.691
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.689
  158        1.239   2.451   0.000   3.690
  159        1.239   2.452   0.000   3.691
  160        1.239   2.453   0.000   3.692
  161        1.239   2.451   0.000   3.691
  162        1.239   2.451   0.000   3.690
  163        1.239   2.453   0.000   3.692
  164        1.239   2.449   0.000   3.689
  165        1.239   2.450   0.000   3.690
  166        1.239   2.451   0.000   3.691
  167        1.239   2.450   0.000   3.689
  168        1.239   2.448   0.000   3.688
  169        1.239   2.450   0.000   3.690
  170        1.239   2.450   0.000   3.689
  171        1.239   2.449   0.000   3.688
  172        1.239   2.452   0.000   3.691
  173        1.239   2.454   0.000   3.693
  174        1.240   2.447   0.000   3.687
  175        1.239   2.450   0.000   3.689
  176        1.239   2.452   0.000   3.691
  177        1.239   2.451   0.000   3.690
  178        1.239   2.452   0.000   3.691
  179        1.239   2.450   0.000   3.689
  180        1.239   2.451   0.000   3.690
  181        1.239   2.452   0.000   3.691
  182        1.239   2.445   0.000   3.685
  183        1.239   2.452   0.000   3.691
  184        1.239   2.448   0.000   3.688
  185        1.240   2.448   0.000   3.687
  186        1.239   2.448   0.000   3.687
  187        1.239   2.450   0.000   3.689
  188        1.239   2.450   0.000   3.689
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.689
  191        1.239   2.453   0.000   3.692
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.449   0.000   3.689
  195        1.239   2.450   0.000   3.689
  196        1.239   2.453   0.000   3.692
  197        1.239   2.450   0.000   3.689
  198        1.239   2.451   0.000   3.690
  199        1.239   2.452   0.000   3.691
  200        1.239   2.449   0.000   3.689
  201        1.239   2.451   0.000   3.690
  202        1.240   2.445   0.000   3.684
  203        1.239   2.450   0.000   3.689
  204        1.239   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.689
  206        1.239   2.453   0.000   3.692
  207        1.239   2.451   0.000   3.690
  208        1.239   2.448   0.000   3.687
  209        1.239   2.449   0.000   3.688
  210        1.239   2.455   0.000   3.694
  211        1.239   2.451   0.000   3.691
  212        1.239   2.449   0.000   3.689
  213        1.239   2.453   0.000   3.692
  214        1.239   2.451   0.000   3.691
  215        1.239   2.451   0.000   3.690
  216        1.239   2.447   0.000   3.686
  217        1.239   2.451   0.000   3.691
  218        1.239   2.452   0.000   3.691
  219        1.239   2.451   0.000   3.691
  220        1.239   2.450   0.000   3.689
  221        1.239   2.454   0.000   3.694
  222        1.239   2.449   0.000   3.689
  223        1.239   2.448   0.000   3.687
  224        1.239   2.451   0.000   3.690
  225        1.239   2.453   0.000   3.692
  226        1.239   2.450   0.000   3.689
  227        1.239   2.451   0.000   3.690
  228        1.239   2.450   0.000   3.689
  229        1.239   2.449   0.000   3.689
  230        1.239   2.450   0.000   3.690
  231        1.239   2.453   0.000   3.692
  232        1.239   2.450   0.000   3.689
  233        1.239   2.450   0.000   3.689
  234        1.239   2.449   0.000   3.688
  235        1.239   2.451   0.000   3.690
  236        1.239   2.453   0.000   3.692
  237        1.239   2.452   0.000   3.691
  238        1.239   2.451   0.000   3.691
  239        1.239   2.454   0.000   3.693
  240        1.239   2.451   0.000   3.691
  241        1.239   2.447   0.000   3.687
  242        1.239   2.449   0.000   3.689
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.691
  245        1.240   2.446   0.000   3.685
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.689
  248        1.240   2.445   0.000   3.684
  249        1.239   2.449   0.000   3.688
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.689
  253        1.239   2.452   0.000   3.691
  254        1.239   2.450   0.000   3.689
  255        1.239   2.452   0.000   3.691
  256        1.239   2.452   0.000   3.691
  257        1.239   2.454   0.000   3.694
  258        1.239   2.452   0.000   3.691
  259        1.239   2.449   0.000   3.689
  260        1.240   2.446   0.000   3.685
  261        1.239   2.452   0.000   3.691
  262        1.239   2.450   0.000   3.690
  263        1.240   2.446   0.000   3.685
  264        1.240   2.447   0.000   3.687
  265        1.239   2.449   0.000   3.689
  266        1.239   2.446   0.000   3.686
  267        1.239   2.450   0.000   3.689
  268        1.239   2.450   0.000   3.690
  269        1.239   2.453   0.000   3.692
  270        1.239   2.448   0.000   3.688
  271        1.239   2.452   0.000   3.692
  272        1.239   2.455   0.000   3.694
  273        1.239   2.453   0.000   3.692
  274        1.239   2.449   0.000   3.689
  275        1.239   2.453   0.000   3.692
  276        1.239   2.453   0.000   3.692
  277        1.239   2.450   0.000   3.689
  278        1.239   2.451   0.000   3.690
  279        1.239   2.448   0.000   3.688
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.689
  282        1.240   2.444   0.000   3.684
  283        1.239   2.448   0.000   3.688
  284        1.239   2.451   0.000   3.690
  285        1.239   2.453   0.000   3.692
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   3.689
  288        1.239   2.453   0.000   3.692
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.448   0.000   3.687
  292        1.239   2.454   0.000   3.694
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.453   0.000   3.692
  297        1.239   2.451   0.000   3.690
  298        1.239   2.448   0.000   3.688
  299        1.239   2.449   0.000   3.689
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.657 575.421  56.074 968.152



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000   0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000   0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000  -0.000  -0.000
   34        0.000  -0.000   0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000  -0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51        0.000  -0.000  -0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000  -0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000  -0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000   0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000  -0.000  -0.000
  102       -0.000   0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111        0.000   0.000  -0.000   0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000   0.000  -0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1271: real time      0.1277
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8141: real time      1.8241
    FORCOR:  cpu time      1.1777: real time      1.1808
    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  =     -1822.99560433 eV

  energy  without entropy=    -1822.99560433  energy(sigma->0) =    -1822.99560433
 
 d Force = 0.3008956E-02[ 0.493E-03, 0.553E-02]  d Energy = 0.3090108E-02-0.812E-04
 d Force =-0.1631410E+00[-0.171E+00,-0.156E+00]  d Ewald  =-0.1631435E+00 0.256E-05


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


    POTLOK:  cpu time      1.1445: real time      1.1480


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.287576    0.124036
  FORCE total and by dimension    2.148374    0.258466
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.4983: real time     10.7778
    FEWALD:  cpu time      0.0096: real time      0.0096

 real space projection operators:
  total allocation   :     135742.76 KBytes
  max/ min on nodes  :       7002.81       4286.90

    ORTHCH:  cpu time      0.7167: real time      0.7209
     LOOP+:  cpu time     39.5228: real time     39.9900


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


    POTLOK:  cpu time      0.1439: real time      0.1450
    SETDIJ:  cpu time      1.0125: real time      1.0166
     EDDAV:  cpu time      6.1754: real time      6.2300
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1361: real time      0.1368
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.4719: real time      7.5324

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1008389E+00  (-0.4566485E+01)
 number of electron    1199.9999813 magnetization       0.0000000
 augmentation part      -31.6757908 magnetization       0.0000403

  free energy =  -0.182309650306E+04  energy without entropy=  -0.182309650306E+04


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




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


    POTLOK:  cpu time      0.1645: real time      0.1655
    SETDIJ:  cpu time      0.9957: real time      0.9980
    EDDIAG:  cpu time      0.7425: real time      0.7469
  RMM-DIIS:  cpu time      3.4361: real time      3.4584
    ORTHCH:  cpu time      0.1559: real time      0.1569
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1322: real time      0.1327
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6318: real time      5.6632

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5352561E-01  (-0.7022927E-01)
 number of electron    1199.9999813 magnetization       0.0000000
 augmentation part      -31.6721083 magnetization       0.0000555

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0020
  1.0020

  free energy =  -0.182315002867E+04  energy without entropy=  -0.182315002867E+04


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




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


    POTLOK:  cpu time      0.1913: real time      0.1922
    SETDIJ:  cpu time      0.9980: real time      1.0006
    EDDIAG:  cpu time      0.7367: real time      0.7420
  RMM-DIIS:  cpu time      3.5792: real time      3.6021
    ORTHCH:  cpu time      0.1550: real time      0.1559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1309: real time      0.1316
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7955: real time      5.8289

 eigenvalue-minimisations  :  3516
 total energy-change (2. order) :-0.4123127E-02  (-0.9495650E-02)
 number of electron    1199.9999813 magnetization       0.0000000
 augmentation part      -31.6719690 magnetization       0.0000363

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2204
  1.2204  1.2204

  free energy =  -0.182315415179E+04  energy without entropy=  -0.182315415179E+04


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




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


    POTLOK:  cpu time      0.1421: real time      0.1430
    SETDIJ:  cpu time      0.9920: real time      0.9944
    EDDIAG:  cpu time      0.7285: real time      0.7328
  RMM-DIIS:  cpu time      3.4314: real time      3.4535
    ORTHCH:  cpu time      0.1560: real time      0.1569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1346: real time      0.1352
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5888: real time      5.6200

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) : 0.2477524E-02  (-0.1457611E-02)
 number of electron    1199.9999813 magnetization       0.0000000
 augmentation part      -31.6759782 magnetization       0.0000150

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4518
  2.1990  1.2525  0.9040

  free energy =  -0.182315167427E+04  energy without entropy=  -0.182315167427E+04


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




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


    POTLOK:  cpu time      0.1666: real time      0.1689
    SETDIJ:  cpu time      0.9926: real time      0.9970
    EDDIAG:  cpu time      0.7313: real time      0.7358
  RMM-DIIS:  cpu time      3.4929: real time      3.5157
    ORTHCH:  cpu time      0.1559: real time      0.1568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1328: real time      0.1334
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6759: real time      5.7115

 eigenvalue-minimisations  :  3473
 total energy-change (2. order) :-0.3542549E-04  (-0.4589240E-03)
 number of electron    1199.9999813 magnetization       0.0000000
 augmentation part      -31.6774508 magnetization      -0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4474
  2.0868  0.8699  1.4164  1.4164

  free energy =  -0.182315170970E+04  energy without entropy=  -0.182315170970E+04


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




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


    POTLOK:  cpu time      0.1791: real time      0.1801
    SETDIJ:  cpu time      1.0152: real time      1.0178
    EDDIAG:  cpu time      0.7471: real time      0.7518
  RMM-DIIS:  cpu time      2.9897: real time      3.0160
    ORTHCH:  cpu time      0.1658: real time      0.1666
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.0999: real time      5.1353

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.6889027E-04  (-0.9844404E-04)
 number of electron    1199.9999813 magnetization       0.0000000
 augmentation part      -31.6774508 magnetization      -0.0000001

  free energy =  -0.182315177859E+04  energy without entropy=  -0.182315177859E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.764
    2        1.004   1.381   0.372   2.757
    3        1.005   1.387   0.375   2.767
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.385   0.373   2.763
    7        1.004   1.382   0.372   2.758
    8        1.005   1.389   0.375   2.769
    9        1.005   1.385   0.373   2.764
   10        1.005   1.384   0.373   2.761
   11        1.006   1.391   0.376   2.772
   12        1.005   1.389   0.375   2.770
   13        1.005   1.385   0.373   2.763
   14        1.005   1.388   0.375   2.768
   15        1.005   1.387   0.374   2.766
   16        1.004   1.381   0.372   2.757
   17        1.005   1.387   0.374   2.766
   18        1.005   1.387   0.375   2.767
   19        1.005   1.385   0.374   2.764
   20        1.004   1.376   0.370   2.749
   21        1.005   1.388   0.375   2.768
   22        1.005   1.389   0.375   2.769
   23        1.004   1.377   0.370   2.750
   24        1.004   1.377   0.370   2.750
   25        1.005   1.387   0.374   2.767
   26        1.006   1.390   0.375   2.771
   27        1.005   1.388   0.375   2.768
   28        1.005   1.385   0.373   2.764
   29        1.006   1.394   0.378   2.778
   30        1.005   1.387   0.374   2.767
   31        1.004   1.380   0.371   2.755
   32        1.006   1.390   0.376   2.772
   33        1.005   1.388   0.375   2.769
   34        1.004   1.380   0.371   2.756
   35        1.004   1.376   0.369   2.749
   36        1.005   1.384   0.373   2.763
   37        1.005   1.386   0.374   2.765
   38        1.004   1.377   0.370   2.751
   39        1.005   1.385   0.374   2.763
   40        1.005   1.388   0.375   2.769
   41        1.005   1.382   0.372   2.759
   42        1.005   1.384   0.373   2.762
   43        1.005   1.384   0.373   2.762
   44        1.006   1.395   0.378   2.779
   45        1.004   1.383   0.372   2.759
   46        1.005   1.385   0.373   2.763
   47        1.006   1.394   0.378   2.778
   48        1.005   1.387   0.374   2.766
   49        1.005   1.385   0.373   2.763
   50        1.005   1.387   0.374   2.766
   51        1.005   1.389   0.375   2.770
   52        1.004   1.381   0.372   2.758
   53        1.005   1.384   0.373   2.762
   54        1.004   1.381   0.371   2.757
   55        1.005   1.388   0.375   2.768
   56        1.005   1.384   0.373   2.762
   57        1.005   1.386   0.374   2.766
   58        1.004   1.381   0.372   2.757
   59        1.006   1.392   0.377   2.774
   60        1.006   1.388   0.375   2.769
   61        1.005   1.388   0.375   2.768
   62        1.006   1.392   0.377   2.775
   63        1.005   1.387   0.374   2.766
   64        1.005   1.385   0.373   2.763
   65        1.005   1.385   0.373   2.762
   66        1.004   1.380   0.371   2.755
   67        1.005   1.387   0.374   2.767
   68        1.005   1.389   0.375   2.770
   69        1.005   1.387   0.374   2.766
   70        1.006   1.390   0.376   2.772
   71        1.005   1.387   0.375   2.767
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.767
   74        1.005   1.384   0.373   2.762
   75        1.005   1.389   0.375   2.770
   76        1.005   1.387   0.375   2.767
   77        1.005   1.383   0.373   2.760
   78        1.005   1.386   0.374   2.765
   79        1.005   1.384   0.373   2.761
   80        1.004   1.383   0.373   2.760
   81        1.006   1.391   0.376   2.772
   82        1.005   1.386   0.374   2.764
   83        1.005   1.384   0.373   2.762
   84        1.005   1.385   0.373   2.763
   85        1.005   1.388   0.375   2.769
   86        1.005   1.384   0.373   2.762
   87        1.005   1.388   0.375   2.768
   88        1.006   1.392   0.377   2.774
   89        1.006   1.390   0.376   2.771
   90        1.005   1.383   0.372   2.759
   91        1.004   1.383   0.373   2.761
   92        1.005   1.386   0.374   2.765
   93        1.006   1.389   0.375   2.770
   94        1.005   1.384   0.373   2.762
   95        1.004   1.377   0.370   2.751
   96        1.005   1.386   0.374   2.765
   97        1.005   1.384   0.373   2.761
   98        1.005   1.387   0.375   2.767
   99        1.005   1.383   0.372   2.760
  100        1.005   1.385   0.374   2.764
  101        1.005   1.387   0.374   2.767
  102        1.005   1.386   0.374   2.765
  103        1.006   1.392   0.377   2.775
  104        1.005   1.385   0.373   2.764
  105        1.005   1.387   0.375   2.767
  106        1.005   1.389   0.375   2.770
  107        1.005   1.385   0.373   2.763
  108        1.004   1.383   0.373   2.760
  109        1.005   1.385   0.374   2.763
  110        1.004   1.382   0.372   2.758
  111        1.006   1.389   0.375   2.770
  112        1.004   1.376   0.369   2.749
  113        1.004   1.380   0.371   2.756
  114        1.005   1.387   0.374   2.766
  115        1.005   1.384   0.373   2.762
  116        1.006   1.392   0.377   2.774
  117        1.005   1.386   0.374   2.766
  118        1.005   1.383   0.372   2.760
  119        1.005   1.385   0.373   2.764
  120        1.005   1.384   0.373   2.762
  121        1.006   1.392   0.377   2.775
  122        1.005   1.388   0.375   2.769
  123        1.005   1.389   0.375   2.770
  124        1.005   1.388   0.375   2.768
  125        1.005   1.385   0.374   2.764
  126        1.004   1.380   0.371   2.755
  127        1.005   1.388   0.375   2.768
  128        1.005   1.387   0.374   2.767
  129        1.005   1.388   0.375   2.769
  130        1.005   1.383   0.373   2.760
  131        1.006   1.393   0.377   2.776
  132        1.005   1.384   0.373   2.762
  133        1.004   1.382   0.372   2.758
  134        1.005   1.388   0.375   2.769
  135        1.006   1.394   0.378   2.778
  136        1.005   1.383   0.372   2.760
  137        1.004   1.382   0.372   2.759
  138        1.006   1.393   0.377   2.776
  139        1.005   1.389   0.375   2.769
  140        1.005   1.384   0.373   2.762
  141        1.005   1.384   0.373   2.761
  142        1.006   1.390   0.376   2.772
  143        1.005   1.385   0.373   2.762
  144        1.005   1.387   0.374   2.766
  145        1.005   1.388   0.375   2.767
  146        1.006   1.389   0.375   2.770
  147        1.004   1.383   0.372   2.760
  148        1.006   1.389   0.375   2.770
  149        1.006   1.394   0.377   2.777
  150        1.005   1.384   0.373   2.761
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   3.689
  153        1.239   2.452   0.000   3.691
  154        1.239   2.450   0.000   3.689
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.689
  159        1.239   2.453   0.000   3.692
  160        1.239   2.453   0.000   3.692
  161        1.239   2.450   0.000   3.689
  162        1.239   2.450   0.000   3.689
  163        1.239   2.452   0.000   3.691
  164        1.239   2.452   0.000   3.691
  165        1.239   2.449   0.000   3.688
  166        1.239   2.450   0.000   3.690
  167        1.239   2.449   0.000   3.688
  168        1.239   2.449   0.000   3.688
  169        1.239   2.451   0.000   3.691
  170        1.239   2.450   0.000   3.690
  171        1.239   2.449   0.000   3.688
  172        1.239   2.448   0.000   3.687
  173        1.239   2.451   0.000   3.691
  174        1.239   2.447   0.000   3.687
  175        1.239   2.451   0.000   3.691
  176        1.239   2.450   0.000   3.690
  177        1.239   2.452   0.000   3.691
  178        1.239   2.452   0.000   3.692
  179        1.239   2.450   0.000   3.689
  180        1.239   2.451   0.000   3.690
  181        1.239   2.452   0.000   3.692
  182        1.239   2.448   0.000   3.687
  183        1.239   2.451   0.000   3.690
  184        1.239   2.448   0.000   3.687
  185        1.240   2.446   0.000   3.686
  186        1.239   2.449   0.000   3.688
  187        1.240   2.447   0.000   3.687
  188        1.239   2.452   0.000   3.692
  189        1.239   2.448   0.000   3.687
  190        1.239   2.448   0.000   3.688
  191        1.239   2.451   0.000   3.691
  192        1.239   2.449   0.000   3.689
  193        1.239   2.450   0.000   3.690
  194        1.239   2.448   0.000   3.687
  195        1.239   2.451   0.000   3.690
  196        1.239   2.453   0.000   3.692
  197        1.239   2.451   0.000   3.690
  198        1.239   2.452   0.000   3.691
  199        1.239   2.452   0.000   3.691
  200        1.239   2.450   0.000   3.689
  201        1.239   2.451   0.000   3.691
  202        1.239   2.447   0.000   3.686
  203        1.239   2.450   0.000   3.689
  204        1.239   2.450   0.000   3.689
  205        1.239   2.448   0.000   3.687
  206        1.239   2.452   0.000   3.691
  207        1.239   2.453   0.000   3.692
  208        1.239   2.450   0.000   3.690
  209        1.239   2.449   0.000   3.688
  210        1.239   2.453   0.000   3.692
  211        1.239   2.451   0.000   3.690
  212        1.239   2.449   0.000   3.689
  213        1.239   2.454   0.000   3.694
  214        1.239   2.452   0.000   3.691
  215        1.239   2.450   0.000   3.690
  216        1.239   2.448   0.000   3.687
  217        1.239   2.453   0.000   3.692
  218        1.239   2.452   0.000   3.691
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.453   0.000   3.692
  222        1.239   2.450   0.000   3.689
  223        1.239   2.450   0.000   3.689
  224        1.239   2.451   0.000   3.690
  225        1.239   2.452   0.000   3.691
  226        1.239   2.450   0.000   3.689
  227        1.239   2.449   0.000   3.688
  228        1.239   2.450   0.000   3.690
  229        1.239   2.449   0.000   3.689
  230        1.239   2.450   0.000   3.690
  231        1.239   2.451   0.000   3.691
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.689
  234        1.239   2.449   0.000   3.689
  235        1.239   2.451   0.000   3.690
  236        1.239   2.452   0.000   3.692
  237        1.239   2.452   0.000   3.691
  238        1.239   2.450   0.000   3.690
  239        1.239   2.454   0.000   3.693
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.689
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.689
  244        1.239   2.449   0.000   3.689
  245        1.240   2.446   0.000   3.686
  246        1.239   2.449   0.000   3.688
  247        1.239   2.450   0.000   3.690
  248        1.239   2.446   0.000   3.686
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.691
  251        1.239   2.450   0.000   3.689
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.689
  256        1.239   2.451   0.000   3.690
  257        1.239   2.453   0.000   3.692
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.689
  260        1.239   2.450   0.000   3.689
  261        1.239   2.453   0.000   3.692
  262        1.240   2.449   0.000   3.688
  263        1.240   2.445   0.000   3.685
  264        1.239   2.448   0.000   3.688
  265        1.239   2.452   0.000   3.691
  266        1.239   2.449   0.000   3.689
  267        1.239   2.452   0.000   3.691
  268        1.239   2.450   0.000   3.689
  269        1.239   2.451   0.000   3.690
  270        1.239   2.449   0.000   3.688
  271        1.239   2.451   0.000   3.690
  272        1.239   2.454   0.000   3.693
  273        1.239   2.451   0.000   3.690
  274        1.239   2.452   0.000   3.691
  275        1.239   2.453   0.000   3.692
  276        1.239   2.450   0.000   3.689
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.689
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.689
  282        1.239   2.448   0.000   3.687
  283        1.239   2.449   0.000   3.688
  284        1.239   2.451   0.000   3.690
  285        1.239   2.453   0.000   3.692
  286        1.239   2.450   0.000   3.689
  287        1.239   2.451   0.000   3.690
  288        1.239   2.453   0.000   3.692
  289        1.239   2.450   0.000   3.689
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.452   0.000   3.692
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.453   0.000   3.692
  297        1.239   2.451   0.000   3.690
  298        1.239   2.450   0.000   3.690
  299        1.239   2.451   0.000   3.691
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.652 575.450  56.079 968.181



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000   0.000  -0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000   0.000  -0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000  -0.000  -0.000   0.000
   38       -0.000   0.000   0.000  -0.000
   39       -0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000   0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91       -0.000  -0.000  -0.000  -0.000
   92       -0.000   0.000  -0.000  -0.000
   93        0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000   0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000  -0.000  -0.000
  136       -0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000   0.000   0.000
  144       -0.000   0.000   0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000   0.000
  253       -0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288        0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1290: real time      0.1295
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8587: real time      1.8694
    FORCOR:  cpu time      1.1797: real time      1.1829
    FORHAR:  cpu time      0.0701: real time      0.0703
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.15177859 eV

  energy  without entropy=    -1823.15177859  energy(sigma->0) =    -1823.15177859
 
 d Force = 0.1555741E+00[ 0.605E-01, 0.251E+00]  d Energy = 0.1561743E+00-0.600E-03
 d Force =-0.3247387E+00[-0.546E+00,-0.104E+00]  d Ewald  =-0.3247631E+00 0.244E-04


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


    POTLOK:  cpu time      1.1460: real time      1.1491


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.190147    0.076536
  FORCE total and by dimension    1.325640    0.164308
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.156174  1 .order   -0.155574   -0.250608   -0.060540
  (g-gl).g = 0.220E+00      g.g   = 0.223E+00  gl.gl    = 0.526E+00
 g(Force)  = 0.223E+00   g(Stress)= 0.000E+00 ortho     = 0.443E-02
 gamma     =   0.41872
 trial     =   1.11620
 opt step  =   1.47173  (harmonic =   1.47173) maximal distance =0.01985351
 next E    = -1823.160820   (d E  =  -0.16522)


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


    WAVPRE:  cpu time      0.0615: real time      0.0985
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135745.26 KBytes
  max/ min on nodes  :       7001.73       4284.92

    ORTHCH:  cpu time      0.7033: real time      0.7075
     LOOP+:  cpu time     40.5093: real time     40.8001


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


    POTLOK:  cpu time      0.1419: real time      0.1430
    SETDIJ:  cpu time      0.9886: real time      0.9910
     EDDAV:  cpu time      6.3410: real time      6.3809
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.1360: real time      0.1365
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.6109: real time      7.6551

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.4222022E-02  (-0.4631937E+00)
 number of electron    1199.9999806 magnetization       0.0000000
 augmentation part      -31.6752632 magnetization       0.0000078

  free energy =  -0.182315593172E+04  energy without entropy=  -0.182315593172E+04


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




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


    POTLOK:  cpu time      0.1432: real time      0.1685
    SETDIJ:  cpu time      0.9991: real time      1.0015
    EDDIAG:  cpu time      0.7393: real time      0.7437
  RMM-DIIS:  cpu time      3.4512: real time      3.4735
    ORTHCH:  cpu time      0.1568: real time      0.1578
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1324: real time      0.1329
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6261: real time      5.6819

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5524440E-02  (-0.7168395E-02)
 number of electron    1199.9999806 magnetization       0.0000000
 augmentation part      -31.6753745 magnetization       0.0000140

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0011
  1.0011

  free energy =  -0.182316145616E+04  energy without entropy=  -0.182316145616E+04


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




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


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      0.9932: real time      0.9955
    EDDIAG:  cpu time      0.7293: real time      0.7337
  RMM-DIIS:  cpu time      3.6085: real time      3.6316
    ORTHCH:  cpu time      0.1561: real time      0.1569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1325: real time      0.1331
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7682: real time      5.8003

 eigenvalue-minimisations  :  3547
 total energy-change (2. order) :-0.4812401E-03  (-0.1000061E-02)
 number of electron    1199.9999806 magnetization       0.0000000
 augmentation part      -31.6755952 magnetization       0.0000043

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2221
  1.2221  1.2221

  free energy =  -0.182316193740E+04  energy without entropy=  -0.182316193740E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1660
    SETDIJ:  cpu time      1.0170: real time      1.0212
    EDDIAG:  cpu time      0.7466: real time      0.7511
  RMM-DIIS:  cpu time      3.4543: real time      3.4779
    ORTHCH:  cpu time      0.1743: real time      0.1753
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1323: real time      0.1328
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6740: real time      5.7293

 eigenvalue-minimisations  :  3366
 total energy-change (2. order) : 0.2476548E-03  (-0.1457985E-03)
 number of electron    1199.9999806 magnetization       0.0000000
 augmentation part      -31.6759507 magnetization      -0.0000018

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4454
  2.1974  1.2371  0.9016

  free energy =  -0.182316168974E+04  energy without entropy=  -0.182316168974E+04


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




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


    POTLOK:  cpu time      0.1421: real time      0.1431
    SETDIJ:  cpu time      0.9863: real time      0.9887
    EDDIAG:  cpu time      0.7301: real time      0.7347
  RMM-DIIS:  cpu time      2.4664: real time      2.4831
    ORTHCH:  cpu time      0.1566: real time      0.1574
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.4827: real time      4.5082

 eigenvalue-minimisations  :  2323
 total energy-change (2. order) :-0.4507099E-05  (-0.4428359E-04)
 number of electron    1199.9999806 magnetization       0.0000000
 augmentation part      -31.6759507 magnetization      -0.0000018

  free energy =  -0.182316169425E+04  energy without entropy=  -0.182316169425E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.004   1.383   0.372   2.759
    3        1.005   1.388   0.375   2.768
    4        1.005   1.388   0.375   2.769
    5        1.005   1.386   0.374   2.766
    6        1.005   1.383   0.373   2.761
    7        1.004   1.379   0.371   2.754
    8        1.005   1.387   0.374   2.766
    9        1.005   1.386   0.374   2.765
   10        1.005   1.385   0.374   2.764
   11        1.006   1.391   0.377   2.773
   12        1.006   1.390   0.376   2.771
   13        1.005   1.385   0.373   2.763
   14        1.005   1.388   0.375   2.769
   15        1.005   1.386   0.374   2.765
   16        1.004   1.381   0.372   2.757
   17        1.005   1.386   0.374   2.765
   18        1.005   1.385   0.374   2.764
   19        1.005   1.385   0.373   2.763
   20        1.003   1.376   0.369   2.748
   21        1.005   1.386   0.374   2.765
   22        1.006   1.389   0.375   2.770
   23        1.004   1.379   0.371   2.753
   24        1.004   1.377   0.370   2.750
   25        1.005   1.386   0.374   2.766
   26        1.006   1.391   0.376   2.774
   27        1.005   1.387   0.374   2.767
   28        1.005   1.386   0.374   2.765
   29        1.006   1.395   0.378   2.780
   30        1.006   1.389   0.375   2.770
   31        1.004   1.380   0.371   2.755
   32        1.006   1.390   0.376   2.772
   33        1.005   1.388   0.375   2.768
   34        1.004   1.377   0.370   2.750
   35        1.004   1.377   0.370   2.750
   36        1.005   1.384   0.373   2.762
   37        1.005   1.386   0.374   2.765
   38        1.004   1.375   0.369   2.748
   39        1.004   1.382   0.373   2.759
   40        1.005   1.387   0.375   2.767
   41        1.004   1.382   0.372   2.758
   42        1.005   1.386   0.374   2.764
   43        1.005   1.384   0.373   2.762
   44        1.007   1.396   0.378   2.780
   45        1.005   1.384   0.373   2.762
   46        1.005   1.385   0.373   2.762
   47        1.006   1.392   0.376   2.774
   48        1.005   1.387   0.374   2.766
   49        1.005   1.384   0.373   2.761
   50        1.005   1.385   0.373   2.763
   51        1.005   1.385   0.374   2.764
   52        1.004   1.379   0.371   2.754
   53        1.005   1.384   0.373   2.762
   54        1.005   1.383   0.373   2.760
   55        1.006   1.389   0.375   2.770
   56        1.005   1.386   0.374   2.765
   57        1.005   1.388   0.375   2.768
   58        1.004   1.382   0.372   2.758
   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   2.768
   62        1.006   1.391   0.376   2.773
   63        1.005   1.386   0.374   2.765
   64        1.005   1.385   0.373   2.763
   65        1.005   1.387   0.374   2.766
   66        1.004   1.379   0.371   2.753
   67        1.005   1.386   0.374   2.765
   68        1.005   1.388   0.375   2.768
   69        1.005   1.386   0.374   2.765
   70        1.006   1.390   0.376   2.772
   71        1.005   1.388   0.375   2.768
   72        1.005   1.384   0.373   2.761
   73        1.005   1.386   0.373   2.764
   74        1.005   1.384   0.373   2.761
   75        1.006   1.391   0.376   2.773
   76        1.005   1.389   0.375   2.769
   77        1.005   1.382   0.372   2.759
   78        1.005   1.385   0.374   2.764
   79        1.004   1.381   0.372   2.757
   80        1.005   1.386   0.374   2.765
   81        1.006   1.389   0.375   2.770
   82        1.005   1.387   0.374   2.766
   83        1.005   1.384   0.373   2.762
   84        1.005   1.387   0.374   2.766
   85        1.005   1.388   0.375   2.768
   86        1.005   1.386   0.374   2.764
   87        1.005   1.386   0.374   2.765
   88        1.006   1.394   0.378   2.777
   89        1.005   1.387   0.375   2.767
   90        1.005   1.384   0.373   2.761
   91        1.004   1.383   0.373   2.761
   92        1.005   1.388   0.375   2.768
   93        1.006   1.390   0.376   2.771
   94        1.004   1.382   0.372   2.758
   95        1.004   1.376   0.369   2.749
   96        1.005   1.388   0.375   2.769
   97        1.004   1.381   0.372   2.757
   98        1.005   1.388   0.375   2.768
   99        1.004   1.382   0.372   2.759
  100        1.005   1.386   0.374   2.764
  101        1.005   1.383   0.373   2.761
  102        1.006   1.389   0.375   2.770
  103        1.006   1.393   0.377   2.776
  104        1.005   1.388   0.375   2.768
  105        1.005   1.387   0.375   2.767
  106        1.006   1.391   0.376   2.773
  107        1.005   1.386   0.374   2.764
  108        1.005   1.383   0.373   2.760
  109        1.005   1.385   0.374   2.764
  110        1.004   1.382   0.372   2.758
  111        1.005   1.386   0.374   2.766
  112        1.004   1.375   0.369   2.748
  113        1.004   1.380   0.371   2.755
  114        1.006   1.389   0.375   2.769
  115        1.005   1.384   0.373   2.762
  116        1.006   1.392   0.377   2.774
  117        1.005   1.385   0.373   2.763
  118        1.005   1.384   0.373   2.761
  119        1.005   1.386   0.374   2.766
  120        1.005   1.384   0.373   2.762
  121        1.006   1.395   0.378   2.780
  122        1.006   1.389   0.375   2.769
  123        1.005   1.389   0.375   2.770
  124        1.005   1.390   0.376   2.771
  125        1.005   1.386   0.374   2.764
  126        1.004   1.381   0.372   2.757
  127        1.005   1.389   0.375   2.770
  128        1.005   1.389   0.375   2.769
  129        1.005   1.389   0.375   2.770
  130        1.005   1.383   0.372   2.760
  131        1.006   1.392   0.377   2.774
  132        1.005   1.385   0.373   2.763
  133        1.005   1.382   0.372   2.758
  134        1.005   1.386   0.374   2.765
  135        1.006   1.395   0.378   2.780
  136        1.005   1.383   0.372   2.760
  137        1.005   1.384   0.373   2.761
  138        1.006   1.392   0.377   2.775
  139        1.006   1.390   0.376   2.772
  140        1.005   1.385   0.373   2.763
  141        1.005   1.385   0.373   2.763
  142        1.005   1.389   0.375   2.769
  143        1.005   1.386   0.374   2.764
  144        1.005   1.387   0.374   2.766
  145        1.005   1.388   0.375   2.768
  146        1.005   1.389   0.375   2.769
  147        1.005   1.386   0.374   2.765
  148        1.006   1.390   0.376   2.772
  149        1.007   1.395   0.378   2.779
  150        1.005   1.382   0.372   2.758
  151        1.239   2.451   0.000   3.691
  152        1.239   2.450   0.000   3.690
  153        1.239   2.452   0.000   3.691
  154        1.239   2.449   0.000   3.689
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.689
  159        1.239   2.453   0.000   3.692
  160        1.239   2.453   0.000   3.692
  161        1.239   2.450   0.000   3.689
  162        1.239   2.449   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.453   0.000   3.692
  165        1.239   2.448   0.000   3.688
  166        1.239   2.450   0.000   3.689
  167        1.239   2.449   0.000   3.688
  168        1.239   2.449   0.000   3.689
  169        1.239   2.452   0.000   3.691
  170        1.239   2.451   0.000   3.690
  171        1.239   2.449   0.000   3.688
  172        1.239   2.447   0.000   3.686
  173        1.239   2.450   0.000   3.690
  174        1.239   2.447   0.000   3.687
  175        1.239   2.452   0.000   3.691
  176        1.239   2.450   0.000   3.689
  177        1.239   2.452   0.000   3.691
  178        1.239   2.453   0.000   3.692
  179        1.239   2.450   0.000   3.689
  180        1.239   2.451   0.000   3.690
  181        1.239   2.452   0.000   3.692
  182        1.239   2.449   0.000   3.688
  183        1.239   2.451   0.000   3.690
  184        1.240   2.448   0.000   3.687
  185        1.240   2.446   0.000   3.685
  186        1.239   2.449   0.000   3.688
  187        1.240   2.447   0.000   3.686
  188        1.239   2.453   0.000   3.693
  189        1.239   2.447   0.000   3.687
  190        1.239   2.448   0.000   3.687
  191        1.239   2.451   0.000   3.690
  192        1.239   2.449   0.000   3.688
  193        1.239   2.450   0.000   3.690
  194        1.239   2.448   0.000   3.687
  195        1.239   2.452   0.000   3.691
  196        1.239   2.453   0.000   3.692
  197        1.239   2.451   0.000   3.691
  198        1.239   2.452   0.000   3.691
  199        1.239   2.452   0.000   3.691
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.691
  202        1.239   2.447   0.000   3.687
  203        1.239   2.450   0.000   3.689
  204        1.239   2.450   0.000   3.689
  205        1.239   2.447   0.000   3.687
  206        1.239   2.452   0.000   3.691
  207        1.239   2.453   0.000   3.693
  208        1.239   2.451   0.000   3.691
  209        1.239   2.449   0.000   3.688
  210        1.239   2.453   0.000   3.692
  211        1.239   2.451   0.000   3.690
  212        1.239   2.449   0.000   3.689
  213        1.239   2.455   0.000   3.694
  214        1.239   2.452   0.000   3.691
  215        1.239   2.450   0.000   3.690
  216        1.239   2.448   0.000   3.688
  217        1.239   2.454   0.000   3.693
  218        1.239   2.452   0.000   3.691
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.452   0.000   3.692
  222        1.239   2.450   0.000   3.689
  223        1.239   2.450   0.000   3.689
  224        1.239   2.451   0.000   3.690
  225        1.239   2.452   0.000   3.691
  226        1.239   2.450   0.000   3.689
  227        1.239   2.448   0.000   3.687
  228        1.239   2.451   0.000   3.690
  229        1.239   2.449   0.000   3.689
  230        1.239   2.450   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.689
  234        1.239   2.450   0.000   3.689
  235        1.239   2.450   0.000   3.690
  236        1.239   2.452   0.000   3.692
  237        1.239   2.452   0.000   3.691
  238        1.239   2.450   0.000   3.689
  239        1.239   2.454   0.000   3.693
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.691
  243        1.239   2.450   0.000   3.689
  244        1.239   2.449   0.000   3.688
  245        1.240   2.446   0.000   3.686
  246        1.239   2.448   0.000   3.688
  247        1.239   2.450   0.000   3.690
  248        1.239   2.447   0.000   3.686
  249        1.239   2.451   0.000   3.690
  250        1.239   2.452   0.000   3.691
  251        1.239   2.449   0.000   3.689
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.449   0.000   3.689
  256        1.239   2.451   0.000   3.690
  257        1.239   2.453   0.000   3.692
  258        1.239   2.450   0.000   3.689
  259        1.239   2.450   0.000   3.689
  260        1.239   2.451   0.000   3.690
  261        1.239   2.453   0.000   3.692
  262        1.240   2.448   0.000   3.688
  263        1.240   2.445   0.000   3.684
  264        1.239   2.449   0.000   3.688
  265        1.239   2.453   0.000   3.692
  266        1.239   2.450   0.000   3.689
  267        1.239   2.453   0.000   3.692
  268        1.239   2.450   0.000   3.689
  269        1.239   2.450   0.000   3.690
  270        1.239   2.449   0.000   3.688
  271        1.239   2.450   0.000   3.690
  272        1.239   2.454   0.000   3.693
  273        1.239   2.450   0.000   3.690
  274        1.239   2.452   0.000   3.692
  275        1.239   2.452   0.000   3.692
  276        1.239   2.449   0.000   3.689
  277        1.239   2.451   0.000   3.691
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.689
  282        1.239   2.449   0.000   3.688
  283        1.239   2.449   0.000   3.688
  284        1.239   2.451   0.000   3.690
  285        1.239   2.452   0.000   3.692
  286        1.239   2.449   0.000   3.689
  287        1.239   2.451   0.000   3.690
  288        1.239   2.453   0.000   3.692
  289        1.239   2.450   0.000   3.689
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.689
  293        1.239   2.453   0.000   3.692
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.453   0.000   3.692
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.452   0.000   3.691
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.653 575.458  56.082 968.192



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000   0.000  -0.000   0.000
   27       -0.000   0.000   0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56        0.000   0.000  -0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000  -0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92       -0.000   0.000  -0.000   0.000
   93        0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000  -0.000  -0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000  -0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1287: real time      0.1293
    FORLOC:  cpu time      0.0581: real time      0.0583
    FORNL :  cpu time      1.7845: real time      1.7953
    FORCOR:  cpu time      1.1791: real time      1.1824
    FORHAR:  cpu time      0.0701: real time      0.0703
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.16169425 eV

  energy  without entropy=    -1823.16169425  energy(sigma->0) =    -1823.16169425
 
 d Force = 0.9716999E-02[ 0.151E-03, 0.193E-01]  d Energy = 0.9915664E-02-0.199E-03
 d Force =-0.1962882E+00[-0.219E+00,-0.174E+00]  d Ewald  =-0.1963028E+00 0.145E-04


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


    POTLOK:  cpu time      1.1422: real time      1.1453


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.241167    0.093211
  FORCE total and by dimension    1.614469    0.200561
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.1001
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135744.28 KBytes
  max/ min on nodes  :       7001.44       4283.59

    ORTHCH:  cpu time      0.7073: real time      0.7123
     LOOP+:  cpu time     34.3579: real time     34.6562


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


    POTLOK:  cpu time      0.1418: real time      0.1428
    SETDIJ:  cpu time      0.9994: real time      1.0018
     EDDAV:  cpu time      5.9011: real time      5.9392
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1362: real time      0.1366
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.1822: real time      7.2242

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.4330086E-01  (-0.3398035E+01)
 number of electron    1199.9999786 magnetization       0.0000000
 augmentation part      -31.6737645 magnetization       0.0000049

  free energy =  -0.182320499060E+04  energy without entropy=  -0.182320499060E+04


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




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


    POTLOK:  cpu time      0.1618: real time      0.1627
    SETDIJ:  cpu time      0.8587: real time      1.3952
    EDDIAG:  cpu time      0.7624: real time      0.7683
  RMM-DIIS:  cpu time      3.4653: real time      3.4905
    ORTHCH:  cpu time      0.1549: real time      0.1558
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1337: real time      0.1343
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5410: real time      6.1110

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4162168E-01  (-0.5333565E-01)
 number of electron    1199.9999786 magnetization      -0.0000000
 augmentation part      -31.6710646 magnetization       0.0000060

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9916
  0.9916

  free energy =  -0.182324661228E+04  energy without entropy=  -0.182324661228E+04


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




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


    POTLOK:  cpu time      0.1440: real time      0.1667
    SETDIJ:  cpu time      0.9977: real time      1.0000
    EDDIAG:  cpu time      0.7814: real time      0.7859
  RMM-DIIS:  cpu time      3.6640: real time      3.6925
    ORTHCH:  cpu time      0.1608: real time      0.1616
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1326: real time      0.1331
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8841: real time      5.9436

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.3408673E-02  (-0.7474139E-02)
 number of electron    1199.9999786 magnetization      -0.0000000
 augmentation part      -31.6707457 magnetization      -0.0000268

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2302
  1.2302  1.2302

  free energy =  -0.182325002096E+04  energy without entropy=  -0.182325002096E+04


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




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


    POTLOK:  cpu time      0.1414: real time      0.1423
    SETDIJ:  cpu time      0.9910: real time      0.9935
    EDDIAG:  cpu time      0.7542: real time      0.7589
  RMM-DIIS:  cpu time      3.4145: real time      3.4370
    ORTHCH:  cpu time      0.1580: real time      0.1589
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1334: real time      0.1340
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.5971: real time      5.6290

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.2210513E-02  (-0.1056528E-02)
 number of electron    1199.9999786 magnetization      -0.0000000
 augmentation part      -31.6740520 magnetization      -0.0000327

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4344
  2.1605  1.2162  0.9264

  free energy =  -0.182324781044E+04  energy without entropy=  -0.182324781044E+04


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




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


    POTLOK:  cpu time      0.1423: real time      0.1432
    SETDIJ:  cpu time      0.9949: real time      0.9975
    EDDIAG:  cpu time      0.7278: real time      0.7322
  RMM-DIIS:  cpu time      3.5373: real time      3.5596
    ORTHCH:  cpu time      0.1562: real time      0.1570
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1325: real time      0.1331
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6956: real time      5.7273

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) : 0.2311601E-04  (-0.3329948E-03)
 number of electron    1199.9999786 magnetization      -0.0000000
 augmentation part      -31.6751138 magnetization      -0.0000161

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4267
  2.2001  1.3132  1.3132  0.8804

  free energy =  -0.182324778733E+04  energy without entropy=  -0.182324778733E+04


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




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


    POTLOK:  cpu time      0.1431: real time      0.1441
    SETDIJ:  cpu time      0.9912: real time      0.9938
    EDDIAG:  cpu time      0.7337: real time      0.7379
  RMM-DIIS:  cpu time      2.7101: real time      2.7282
    ORTHCH:  cpu time      0.1544: real time      0.1553
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.7337: real time      4.7604

 eigenvalue-minimisations  :  2561
 total energy-change (2. order) :-0.4524625E-04  (-0.6792641E-04)
 number of electron    1199.9999786 magnetization      -0.0000000
 augmentation part      -31.6751138 magnetization      -0.0000161

  free energy =  -0.182324783257E+04  energy without entropy=  -0.182324783257E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.384   0.373   2.762
    2        1.005   1.385   0.373   2.763
    3        1.005   1.389   0.375   2.769
    4        1.005   1.388   0.375   2.768
    5        1.005   1.386   0.374   2.764
    6        1.005   1.384   0.373   2.762
    7        1.004   1.380   0.371   2.755
    8        1.005   1.386   0.374   2.766
    9        1.005   1.387   0.374   2.766
   10        1.005   1.387   0.374   2.766
   11        1.005   1.388   0.375   2.769
   12        1.005   1.389   0.375   2.769
   13        1.006   1.389   0.375   2.770
   14        1.006   1.389   0.375   2.769
   15        1.005   1.387   0.374   2.767
   16        1.005   1.384   0.373   2.762
   17        1.005   1.383   0.373   2.760
   18        1.004   1.382   0.372   2.758
   19        1.004   1.383   0.373   2.760
   20        1.004   1.380   0.371   2.755
   21        1.005   1.383   0.373   2.761
   22        1.005   1.387   0.375   2.767
   23        1.005   1.386   0.374   2.765
   24        1.005   1.384   0.373   2.762
   25        1.005   1.385   0.373   2.763
   26        1.006   1.390   0.376   2.772
   27        1.005   1.385   0.374   2.764
   28        1.005   1.386   0.374   2.765
   29        1.006   1.390   0.375   2.771
   30        1.006   1.389   0.375   2.770
   31        1.005   1.385   0.373   2.763
   32        1.005   1.388   0.375   2.768
   33        1.005   1.385   0.373   2.763
   34        1.004   1.377   0.370   2.751
   35        1.005   1.384   0.373   2.761
   36        1.005   1.384   0.373   2.762
   37        1.005   1.390   0.376   2.771
   38        1.004   1.377   0.370   2.751
   39        1.004   1.381   0.372   2.757
   40        1.005   1.386   0.374   2.766
   41        1.005   1.385   0.373   2.763
   42        1.005   1.387   0.374   2.766
   43        1.005   1.385   0.373   2.762
   44        1.006   1.390   0.376   2.771
   45        1.005   1.386   0.374   2.764
   46        1.005   1.386   0.374   2.765
   47        1.005   1.387   0.374   2.766
   48        1.005   1.385   0.373   2.762
   49        1.005   1.384   0.373   2.761
   50        1.005   1.384   0.373   2.762
   51        1.004   1.381   0.372   2.757
   52        1.005   1.384   0.373   2.763
   53        1.004   1.382   0.372   2.758
   54        1.006   1.390   0.376   2.771
   55        1.006   1.391   0.376   2.773
   56        1.006   1.390   0.376   2.771
   57        1.005   1.387   0.374   2.767
   58        1.005   1.386   0.374   2.766
   59        1.005   1.385   0.374   2.764
   60        1.005   1.386   0.374   2.764
   61        1.005   1.384   0.373   2.761
   62        1.005   1.387   0.374   2.767
   63        1.005   1.388   0.375   2.767
   64        1.005   1.384   0.373   2.762
   65        1.006   1.390   0.376   2.771
   66        1.005   1.386   0.374   2.764
   67        1.005   1.384   0.373   2.762
   68        1.005   1.386   0.374   2.764
   69        1.005   1.388   0.375   2.769
   70        1.005   1.388   0.375   2.769
   71        1.005   1.389   0.375   2.769
   72        1.005   1.385   0.373   2.763
   73        1.005   1.384   0.373   2.762
   74        1.005   1.387   0.374   2.766
   75        1.006   1.391   0.376   2.772
   76        1.005   1.388   0.375   2.769
   77        1.005   1.384   0.373   2.763
   78        1.005   1.384   0.373   2.762
   79        1.004   1.381   0.372   2.758
   80        1.005   1.389   0.375   2.770
   81        1.005   1.384   0.373   2.761
   82        1.005   1.387   0.375   2.767
   83        1.005   1.383   0.373   2.760
   84        1.005   1.389   0.375   2.770
   85        1.005   1.387   0.374   2.767
   86        1.005   1.387   0.374   2.766
   87        1.004   1.382   0.372   2.757
   88        1.005   1.389   0.375   2.770
   89        1.005   1.385   0.373   2.763
   90        1.005   1.386   0.374   2.764
   91        1.005   1.387   0.375   2.767
   92        1.006   1.390   0.376   2.771
   93        1.005   1.388   0.375   2.768
   94        1.004   1.381   0.372   2.757
   95        1.004   1.380   0.371   2.755
   96        1.005   1.387   0.375   2.766
   97        1.004   1.379   0.371   2.754
   98        1.005   1.384   0.373   2.762
   99        1.004   1.381   0.372   2.758
  100        1.005   1.385   0.373   2.763
  101        1.004   1.379   0.370   2.753
  102        1.006   1.390   0.376   2.771
  103        1.005   1.388   0.375   2.767
  104        1.006   1.390   0.375   2.771
  105        1.005   1.385   0.374   2.764
  106        1.005   1.388   0.375   2.768
  107        1.005   1.386   0.374   2.765
  108        1.005   1.387   0.375   2.767
  109        1.005   1.386   0.374   2.765
  110        1.005   1.384   0.373   2.761
  111        1.005   1.383   0.373   2.760
  112        1.004   1.382   0.372   2.758
  113        1.005   1.384   0.373   2.762
  114        1.005   1.387   0.374   2.767
  115        1.005   1.383   0.372   2.760
  116        1.005   1.388   0.375   2.768
  117        1.005   1.384   0.373   2.762
  118        1.005   1.386   0.374   2.765
  119        1.005   1.387   0.375   2.767
  120        1.005   1.387   0.374   2.766
  121        1.006   1.391   0.376   2.774
  122        1.006   1.389   0.375   2.769
  123        1.005   1.388   0.375   2.769
  124        1.006   1.390   0.376   2.772
  125        1.005   1.387   0.374   2.767
  126        1.006   1.390   0.376   2.771
  127        1.005   1.390   0.376   2.771
  128        1.005   1.389   0.375   2.770
  129        1.005   1.387   0.375   2.767
  130        1.005   1.383   0.372   2.760
  131        1.005   1.386   0.374   2.765
  132        1.005   1.387   0.375   2.767
  133        1.005   1.385   0.373   2.763
  134        1.005   1.383   0.372   2.760
  135        1.006   1.392   0.377   2.774
  136        1.005   1.386   0.374   2.764
  137        1.005   1.387   0.374   2.767
  138        1.005   1.388   0.375   2.768
  139        1.005   1.387   0.374   2.767
  140        1.005   1.385   0.374   2.764
  141        1.005   1.389   0.375   2.769
  142        1.005   1.385   0.373   2.763
  143        1.005   1.387   0.374   2.767
  144        1.005   1.385   0.374   2.764
  145        1.005   1.388   0.375   2.768
  146        1.005   1.387   0.374   2.766
  147        1.005   1.390   0.376   2.771
  148        1.006   1.390   0.376   2.771
  149        1.006   1.393   0.377   2.776
  150        1.005   1.385   0.373   2.764
  151        1.239   2.451   0.000   3.690
  152        1.239   2.452   0.000   3.691
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.689
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.452   0.000   3.691
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.452   0.000   3.691
  162        1.239   2.452   0.000   3.691
  163        1.239   2.450   0.000   3.690
  164        1.239   2.450   0.000   3.690
  165        1.239   2.450   0.000   3.690
  166        1.239   2.449   0.000   3.688
  167        1.239   2.448   0.000   3.687
  168        1.239   2.451   0.000   3.690
  169        1.239   2.449   0.000   3.688
  170        1.239   2.450   0.000   3.689
  171        1.239   2.450   0.000   3.689
  172        1.239   2.448   0.000   3.687
  173        1.239   2.449   0.000   3.688
  174        1.239   2.449   0.000   3.689
  175        1.239   2.452   0.000   3.691
  176        1.239   2.450   0.000   3.689
  177        1.239   2.452   0.000   3.691
  178        1.239   2.452   0.000   3.691
  179        1.239   2.452   0.000   3.691
  180        1.239   2.452   0.000   3.691
  181        1.239   2.451   0.000   3.691
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.689
  184        1.239   2.448   0.000   3.687
  185        1.239   2.447   0.000   3.687
  186        1.239   2.450   0.000   3.689
  187        1.239   2.448   0.000   3.687
  188        1.239   2.450   0.000   3.689
  189        1.239   2.448   0.000   3.688
  190        1.239   2.450   0.000   3.689
  191        1.239   2.450   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.452   0.000   3.691
  196        1.239   2.453   0.000   3.692
  197        1.239   2.451   0.000   3.690
  198        1.239   2.452   0.000   3.691
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.689
  201        1.239   2.449   0.000   3.688
  202        1.239   2.451   0.000   3.690
  203        1.239   2.449   0.000   3.688
  204        1.239   2.450   0.000   3.690
  205        1.239   2.449   0.000   3.689
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.452   0.000   3.691
  209        1.239   2.450   0.000   3.689
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.452   0.000   3.691
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.452   0.000   3.691
  219        1.239   2.452   0.000   3.691
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.689
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.691
  226        1.239   2.451   0.000   3.690
  227        1.239   2.450   0.000   3.689
  228        1.239   2.450   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.689
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.689
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.452   0.000   3.691
  237        1.239   2.451   0.000   3.690
  238        1.239   2.452   0.000   3.691
  239        1.239   2.450   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.691
  243        1.239   2.451   0.000   3.690
  244        1.239   2.447   0.000   3.687
  245        1.239   2.447   0.000   3.687
  246        1.239   2.449   0.000   3.688
  247        1.239   2.450   0.000   3.689
  248        1.239   2.450   0.000   3.689
  249        1.239   2.448   0.000   3.688
  250        1.239   2.449   0.000   3.689
  251        1.239   2.450   0.000   3.689
  252        1.239   2.452   0.000   3.691
  253        1.239   2.451   0.000   3.690
  254        1.239   2.453   0.000   3.692
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.452   0.000   3.691
  259        1.239   2.450   0.000   3.689
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.446   0.000   3.686
  263        1.239   2.449   0.000   3.688
  264        1.239   2.449   0.000   3.689
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.450   0.000   3.689
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.691
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.689
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.689
  280        1.239   2.449   0.000   3.689
  281        1.239   2.451   0.000   3.690
  282        1.239   2.452   0.000   3.691
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.452   0.000   3.691
  286        1.239   2.451   0.000   3.690
  287        1.239   2.452   0.000   3.691
  288        1.239   2.452   0.000   3.691
  289        1.239   2.452   0.000   3.691
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.689
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.691
  296        1.239   2.452   0.000   3.691
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.691
  299        1.239   2.452   0.000   3.691
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.651 575.474  56.086 968.210



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4       -0.000  -0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000   0.000   0.000  -0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33        0.000   0.000  -0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000  -0.000  -0.000  -0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000   0.000
  107        0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000  -0.000   0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000   0.000   0.000
  130       -0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000  -0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1282: real time      0.1289
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8071: real time      1.8174
    FORCOR:  cpu time      1.1847: real time      1.1883
    FORHAR:  cpu time      0.0706: real time      0.0709
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.24783257 eV

  energy  without entropy=    -1823.24783257  energy(sigma->0) =    -1823.24783257
 
 d Force = 0.8562346E-01[ 0.217E-01, 0.150E+00]  d Energy = 0.8613832E-01-0.515E-03
 d Force =-0.1493372E+00[-0.272E+00,-0.270E-01]  d Ewald  =-0.1493538E+00 0.166E-04


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


    POTLOK:  cpu time      1.1440: real time      1.1471


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.172781    0.060042
  FORCE total and by dimension    1.039962    0.165604
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.086138  1 .order   -0.085623   -0.149584   -0.021663
  (g-gl).g = 0.127E+00      g.g   = 0.126E+00  gl.gl    = 0.223E+00
 g(Force)  = 0.126E+00   g(Stress)= 0.000E+00 ortho     = 0.424E-03
 gamma     =   0.56934
 trial     =   1.18730
 opt step  =   1.38836  (harmonic =   1.38836) maximal distance =0.01486908
 next E    = -1823.249152   (d E  =  -0.08746)


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


    WAVPRE:  cpu time      0.0608: real time      0.0668
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135746.64 KBytes
  max/ min on nodes  :       7002.14       4285.08

    ORTHCH:  cpu time      0.7192: real time      0.7235
     LOOP+:  cpu time     39.8496: real time     40.6889


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


    POTLOK:  cpu time      0.1423: real time      0.1434
    SETDIJ:  cpu time      0.9952: real time      0.9977
     EDDAV:  cpu time      6.9064: real time      6.9805
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1355: real time      0.1362
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.1837: real time      8.2621

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) :-0.6890477E-03  (-0.9736451E-01)
 number of electron    1199.9999784 magnetization      -0.0000000
 augmentation part      -31.6737484 magnetization      -0.0000060

  free energy =  -0.182324847638E+04  energy without entropy=  -0.182324847638E+04


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




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


    POTLOK:  cpu time      0.1599: real time      0.1637
    SETDIJ:  cpu time      1.0069: real time      1.0092
    EDDIAG:  cpu time      0.7431: real time      0.7474
  RMM-DIIS:  cpu time      3.5038: real time      3.5262
    ORTHCH:  cpu time      0.1562: real time      0.1573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1341: real time      0.1346
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.7073: real time      5.7419

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1242852E-02  (-0.1554065E-02)
 number of electron    1199.9999784 magnetization      -0.0000000
 augmentation part      -31.6738935 magnetization      -0.0000047

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9846
  0.9846

  free energy =  -0.182324971923E+04  energy without entropy=  -0.182324971923E+04


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




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


    POTLOK:  cpu time      0.1425: real time      0.1434
    SETDIJ:  cpu time      0.9935: real time      0.9959
    EDDIAG:  cpu time      0.7297: real time      0.7341
  RMM-DIIS:  cpu time      3.2946: real time      3.3176
    ORTHCH:  cpu time      0.1556: real time      0.1567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1349: real time      0.1355
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.4547: real time      5.4869

 eigenvalue-minimisations  :  3212
 total energy-change (2. order) :-0.1280316E-03  (-0.2315911E-03)
 number of electron    1199.9999784 magnetization      -0.0000000
 augmentation part      -31.6740154 magnetization      -0.0000042

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1942
  1.1942  1.1942

  free energy =  -0.182324984726E+04  energy without entropy=  -0.182324984726E+04


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




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


    POTLOK:  cpu time      0.1788: real time      0.1798
    SETDIJ:  cpu time      0.9922: real time      0.9946
    EDDIAG:  cpu time      0.7287: real time      0.7331
  RMM-DIIS:  cpu time      2.3457: real time      2.3612
    ORTHCH:  cpu time      0.1551: real time      0.1560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4018: real time      4.4261

 eigenvalue-minimisations  :  2180
 total energy-change (2. order) : 0.5886005E-04  (-0.2963938E-04)
 number of electron    1199.9999784 magnetization      -0.0000000
 augmentation part      -31.6740154 magnetization      -0.0000042

  free energy =  -0.182324978840E+04  energy without entropy=  -0.182324978840E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.384   0.373   2.762
    2        1.005   1.385   0.373   2.763
    3        1.005   1.389   0.375   2.770
    4        1.005   1.388   0.375   2.768
    5        1.005   1.385   0.373   2.764
    6        1.005   1.384   0.373   2.762
    7        1.004   1.380   0.371   2.756
    8        1.005   1.386   0.374   2.765
    9        1.005   1.387   0.374   2.766
   10        1.005   1.387   0.374   2.767
   11        1.005   1.388   0.375   2.768
   12        1.005   1.388   0.375   2.769
   13        1.006   1.390   0.376   2.771
   14        1.006   1.389   0.375   2.769
   15        1.005   1.387   0.374   2.767
   16        1.005   1.385   0.373   2.763
   17        1.005   1.383   0.372   2.760
   18        1.004   1.381   0.372   2.757
   19        1.004   1.383   0.372   2.759
   20        1.004   1.381   0.371   2.756
   21        1.005   1.383   0.372   2.760
   22        1.005   1.387   0.375   2.767
   23        1.005   1.387   0.374   2.767
   24        1.005   1.385   0.374   2.764
   25        1.005   1.384   0.373   2.762
   26        1.006   1.390   0.376   2.772
   27        1.005   1.385   0.373   2.763
   28        1.005   1.386   0.374   2.765
   29        1.006   1.389   0.375   2.769
   30        1.006   1.389   0.375   2.770
   31        1.005   1.385   0.374   2.764
   32        1.005   1.388   0.375   2.768
   33        1.005   1.384   0.373   2.762
   34        1.004   1.378   0.370   2.751
   35        1.005   1.385   0.373   2.763
   36        1.005   1.384   0.373   2.762
   37        1.006   1.390   0.376   2.772
   38        1.004   1.378   0.370   2.752
   39        1.004   1.381   0.371   2.756
   40        1.005   1.386   0.374   2.765
   41        1.005   1.385   0.373   2.763
   42        1.005   1.387   0.374   2.766
   43        1.005   1.385   0.373   2.762
   44        1.005   1.389   0.375   2.769
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.384   0.373   2.762
   49        1.005   1.384   0.373   2.761
   50        1.005   1.384   0.373   2.762
   51        1.004   1.380   0.371   2.755
   52        1.005   1.385   0.374   2.764
   53        1.004   1.381   0.372   2.757
   54        1.006   1.391   0.376   2.773
   55        1.006   1.391   0.377   2.774
   56        1.006   1.390   0.376   2.772
   57        1.005   1.387   0.374   2.766
   58        1.005   1.387   0.374   2.767
   59        1.005   1.385   0.373   2.763
   60        1.005   1.385   0.373   2.764
   61        1.005   1.383   0.372   2.760
   62        1.005   1.387   0.374   2.766
   63        1.005   1.388   0.375   2.768
   64        1.005   1.384   0.373   2.762
   65        1.006   1.390   0.376   2.772
   66        1.005   1.387   0.374   2.766
   67        1.005   1.384   0.373   2.761
   68        1.005   1.385   0.373   2.764
   69        1.005   1.389   0.375   2.769
   70        1.005   1.388   0.375   2.768
   71        1.005   1.389   0.375   2.769
   72        1.005   1.385   0.373   2.763
   73        1.005   1.384   0.373   2.761
   74        1.005   1.387   0.374   2.767
   75        1.006   1.391   0.376   2.772
   76        1.005   1.388   0.375   2.768
   77        1.005   1.385   0.373   2.763
   78        1.005   1.384   0.373   2.761
   79        1.004   1.382   0.372   2.758
   80        1.006   1.389   0.376   2.771
   81        1.004   1.383   0.372   2.759
   82        1.005   1.388   0.375   2.768
   83        1.004   1.383   0.372   2.760
   84        1.006   1.389   0.376   2.771
   85        1.005   1.387   0.374   2.766
   86        1.005   1.387   0.374   2.767
   87        1.004   1.381   0.371   2.756
   88        1.005   1.388   0.375   2.769
   89        1.005   1.384   0.373   2.762
   90        1.005   1.386   0.374   2.765
   91        1.005   1.388   0.375   2.768
   92        1.006   1.390   0.376   2.772
   93        1.005   1.387   0.374   2.767
   94        1.004   1.381   0.372   2.757
   95        1.004   1.380   0.371   2.756
   96        1.005   1.387   0.374   2.766
   97        1.004   1.379   0.371   2.753
   98        1.005   1.384   0.373   2.762
   99        1.004   1.381   0.372   2.757
  100        1.005   1.385   0.373   2.763
  101        1.004   1.378   0.370   2.752
  102        1.006   1.390   0.376   2.771
  103        1.005   1.387   0.374   2.766
  104        1.006   1.390   0.376   2.771
  105        1.005   1.385   0.373   2.763
  106        1.005   1.388   0.375   2.767
  107        1.005   1.386   0.374   2.766
  108        1.005   1.388   0.375   2.768
  109        1.005   1.386   0.374   2.765
  110        1.005   1.384   0.373   2.762
  111        1.005   1.382   0.372   2.759
  112        1.005   1.383   0.373   2.760
  113        1.005   1.385   0.373   2.763
  114        1.005   1.387   0.374   2.766
  115        1.005   1.382   0.372   2.759
  116        1.005   1.387   0.374   2.767
  117        1.005   1.384   0.373   2.762
  118        1.005   1.386   0.374   2.766
  119        1.005   1.388   0.375   2.768
  120        1.005   1.387   0.374   2.766
  121        1.006   1.391   0.376   2.773
  122        1.006   1.389   0.375   2.769
  123        1.005   1.388   0.375   2.769
  124        1.006   1.390   0.376   2.772
  125        1.005   1.388   0.375   2.768
  126        1.006   1.391   0.376   2.774
  127        1.005   1.390   0.376   2.771
  128        1.005   1.389   0.375   2.770
  129        1.005   1.387   0.374   2.767
  130        1.005   1.383   0.372   2.760
  131        1.005   1.385   0.373   2.763
  132        1.005   1.388   0.375   2.768
  133        1.005   1.385   0.373   2.764
  134        1.004   1.382   0.372   2.759
  135        1.006   1.391   0.376   2.773
  136        1.005   1.386   0.374   2.765
  137        1.005   1.388   0.375   2.767
  138        1.005   1.387   0.374   2.767
  139        1.005   1.387   0.374   2.766
  140        1.005   1.385   0.374   2.764
  141        1.005   1.389   0.375   2.770
  142        1.005   1.385   0.373   2.762
  143        1.005   1.387   0.375   2.767
  144        1.005   1.385   0.373   2.763
  145        1.005   1.388   0.375   2.768
  146        1.005   1.386   0.374   2.765
  147        1.006   1.390   0.376   2.772
  148        1.006   1.390   0.375   2.771
  149        1.006   1.392   0.377   2.775
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.452   0.000   3.692
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.689
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.452   0.000   3.691
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.452   0.000   3.691
  161        1.239   2.452   0.000   3.691
  162        1.239   2.452   0.000   3.692
  163        1.239   2.450   0.000   3.690
  164        1.239   2.450   0.000   3.689
  165        1.239   2.451   0.000   3.690
  166        1.239   2.449   0.000   3.688
  167        1.239   2.447   0.000   3.687
  168        1.239   2.451   0.000   3.690
  169        1.239   2.448   0.000   3.688
  170        1.239   2.450   0.000   3.689
  171        1.239   2.450   0.000   3.689
  172        1.239   2.448   0.000   3.687
  173        1.239   2.449   0.000   3.688
  174        1.239   2.450   0.000   3.689
  175        1.239   2.452   0.000   3.691
  176        1.239   2.450   0.000   3.689
  177        1.239   2.452   0.000   3.691
  178        1.239   2.452   0.000   3.691
  179        1.239   2.452   0.000   3.691
  180        1.239   2.452   0.000   3.691
  181        1.239   2.451   0.000   3.691
  182        1.239   2.452   0.000   3.691
  183        1.239   2.450   0.000   3.689
  184        1.239   2.448   0.000   3.687
  185        1.239   2.447   0.000   3.687
  186        1.239   2.450   0.000   3.690
  187        1.239   2.448   0.000   3.687
  188        1.239   2.449   0.000   3.688
  189        1.239   2.448   0.000   3.688
  190        1.239   2.450   0.000   3.689
  191        1.239   2.450   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.451   0.000   3.691
  194        1.239   2.451   0.000   3.690
  195        1.239   2.452   0.000   3.691
  196        1.239   2.452   0.000   3.692
  197        1.239   2.451   0.000   3.690
  198        1.239   2.452   0.000   3.691
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.689
  201        1.239   2.449   0.000   3.688
  202        1.239   2.451   0.000   3.690
  203        1.239   2.449   0.000   3.688
  204        1.239   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.689
  206        1.239   2.450   0.000   3.689
  207        1.239   2.450   0.000   3.690
  208        1.239   2.452   0.000   3.691
  209        1.239   2.450   0.000   3.689
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.452   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.452   0.000   3.691
  219        1.239   2.452   0.000   3.692
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.689
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.691
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.450   0.000   3.689
  228        1.239   2.450   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.449   0.000   3.689
  232        1.239   2.451   0.000   3.690
  233        1.239   2.450   0.000   3.689
  234        1.239   2.450   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.452   0.000   3.691
  237        1.239   2.451   0.000   3.690
  238        1.239   2.452   0.000   3.691
  239        1.239   2.450   0.000   3.689
  240        1.239   2.451   0.000   3.691
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.691
  243        1.239   2.451   0.000   3.690
  244        1.239   2.447   0.000   3.686
  245        1.239   2.448   0.000   3.687
  246        1.239   2.449   0.000   3.688
  247        1.239   2.450   0.000   3.689
  248        1.239   2.450   0.000   3.690
  249        1.239   2.448   0.000   3.687
  250        1.239   2.449   0.000   3.688
  251        1.239   2.450   0.000   3.689
  252        1.239   2.452   0.000   3.691
  253        1.239   2.451   0.000   3.690
  254        1.239   2.453   0.000   3.692
  255        1.239   2.451   0.000   3.691
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.452   0.000   3.691
  259        1.239   2.450   0.000   3.689
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.446   0.000   3.685
  263        1.239   2.449   0.000   3.689
  264        1.239   2.449   0.000   3.689
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.689
  268        1.239   2.450   0.000   3.689
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.689
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.691
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.689
  277        1.239   2.450   0.000   3.689
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.689
  280        1.239   2.449   0.000   3.688
  281        1.239   2.451   0.000   3.690
  282        1.239   2.452   0.000   3.692
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.452   0.000   3.691
  286        1.239   2.451   0.000   3.690
  287        1.239   2.452   0.000   3.691
  288        1.239   2.452   0.000   3.691
  289        1.239   2.452   0.000   3.692
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.690
  292        1.239   2.449   0.000   3.689
  293        1.239   2.451   0.000   3.691
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.691
  296        1.239   2.451   0.000   3.691
  297        1.239   2.451   0.000   3.690
  298        1.239   2.452   0.000   3.691
  299        1.239   2.452   0.000   3.692
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.651 575.476  56.087 968.214



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000   0.000   0.000   0.000
    9       -0.000   0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000  -0.000  -0.000  -0.000
   18        0.000   0.000  -0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000   0.000  -0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000  -0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000   0.000   0.000
   49       -0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000  -0.000  -0.000   0.000
   61       -0.000   0.000  -0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000  -0.000  -0.000  -0.000
   79        0.000  -0.000  -0.000   0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93        0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117       -0.000  -0.000  -0.000  -0.000
  118       -0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126        0.000   0.000  -0.000   0.000
  127        0.000  -0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000   0.000   0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131       -0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000   0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000  -0.000  -0.000
  145        0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000   0.000   0.000   0.000
  232       -0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299        0.000  -0.000   0.000  -0.000
  300       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1290: real time      0.1295
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.7866: real time      1.7973
    FORCOR:  cpu time      1.1864: real time      1.1895
    FORHAR:  cpu time      0.0706: real time      0.0708
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.24978840 eV

  energy  without entropy=    -1823.24978840  energy(sigma->0) =    -1823.24978840
 
 d Force = 0.1932405E-02[ 0.196E-03, 0.367E-02]  d Energy = 0.1955825E-02-0.234E-04
 d Force =-0.4950851E-01[-0.530E-01,-0.460E-01]  d Ewald  =-0.4951643E-01 0.793E-05


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


    POTLOK:  cpu time      1.1435: real time      1.1466


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.186722    0.068224
  FORCE total and by dimension    1.181682    0.181050
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.0955
    FEWALD:  cpu time      0.0090: real time      0.0091

 real space projection operators:
  total allocation   :     135741.40 KBytes
  max/ min on nodes  :       7001.49       4286.23

    ORTHCH:  cpu time      0.7089: real time      0.7134
     LOOP+:  cpu time     28.9322: real time     29.1874


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


    POTLOK:  cpu time      0.1421: real time      0.1432
    SETDIJ:  cpu time      0.9876: real time      0.9900
     EDDAV:  cpu time      6.0436: real time      6.0822
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1344: real time      0.1350
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      7.3116: real time      7.3541

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2064342E-01  (-0.1990036E+01)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6729380 magnetization       0.0000160

  free energy =  -0.182327049068E+04  energy without entropy=  -0.182327049068E+04


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




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


    POTLOK:  cpu time      0.1444: real time      0.1643
    SETDIJ:  cpu time      0.9812: real time      1.0000
    EDDIAG:  cpu time      0.7419: real time      0.7463
  RMM-DIIS:  cpu time      3.4870: real time      3.5098
    ORTHCH:  cpu time      0.1557: real time      0.1566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1370: real time      0.1376
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6518: real time      5.7192

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2317970E-01  (-0.3077986E-01)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6713317 magnetization       0.0000081

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9994
  0.9994

  free energy =  -0.182329367038E+04  energy without entropy=  -0.182329367038E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1443
    SETDIJ:  cpu time      0.9935: real time      0.9960
    EDDIAG:  cpu time      0.7321: real time      0.7364
  RMM-DIIS:  cpu time      3.5673: real time      3.5913
    ORTHCH:  cpu time      0.1557: real time      0.1567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7316: real time      5.7648

 eigenvalue-minimisations  :  3523
 total energy-change (2. order) :-0.1644015E-02  (-0.4237599E-02)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6712636 magnetization       0.0000022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2306
  1.2306  1.2306

  free energy =  -0.182329531440E+04  energy without entropy=  -0.182329531440E+04


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




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


    POTLOK:  cpu time      0.1432: real time      0.1442
    SETDIJ:  cpu time      0.9984: real time      1.0007
    EDDIAG:  cpu time      0.7292: real time      0.7335
  RMM-DIIS:  cpu time      3.4178: real time      3.4406
    ORTHCH:  cpu time      0.1545: real time      0.1553
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1336: real time      0.1341
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5821: real time      5.6140

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.1275270E-02  (-0.6587916E-03)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6731401 magnetization       0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4535
  2.2228  1.2295  0.9083

  free energy =  -0.182329403913E+04  energy without entropy=  -0.182329403913E+04


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




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


    POTLOK:  cpu time      0.1427: real time      0.1436
    SETDIJ:  cpu time      0.9939: real time      0.9964
    EDDIAG:  cpu time      0.7429: real time      0.7473
  RMM-DIIS:  cpu time      3.5013: real time      3.5244
    ORTHCH:  cpu time      0.1562: real time      0.1570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1339: real time      0.1345
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6749: real time      5.7074

 eigenvalue-minimisations  :  3434
 total energy-change (2. order) :-0.2392902E-05  (-0.2122534E-03)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6737715 magnetization      -0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4300
  2.1822  1.3362  1.3362  0.8653

  free energy =  -0.182329404152E+04  energy without entropy=  -0.182329404152E+04


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




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


    POTLOK:  cpu time      0.1449: real time      0.1682
    SETDIJ:  cpu time      1.0003: real time      1.0028
    EDDIAG:  cpu time      0.7335: real time      0.7381
  RMM-DIIS:  cpu time      2.4841: real time      2.5006
    ORTHCH:  cpu time      0.1572: real time      0.1581
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.5214: real time      4.5693

 eigenvalue-minimisations  :  2321
 total energy-change (2. order) :-0.2276692E-04  (-0.4166062E-04)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6737715 magnetization      -0.0000001

  free energy =  -0.182329406429E+04  energy without entropy=  -0.182329406429E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.384   0.373   2.762
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.385   0.373   2.763
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.385   0.374   2.764
   10        1.005   1.389   0.375   2.769
   11        1.005   1.385   0.373   2.764
   12        1.005   1.386   0.374   2.765
   13        1.006   1.390   0.376   2.771
   14        1.005   1.388   0.375   2.769
   15        1.005   1.387   0.374   2.767
   16        1.005   1.385   0.373   2.763
   17        1.005   1.386   0.374   2.764
   18        1.005   1.384   0.373   2.761
   19        1.004   1.381   0.372   2.757
   20        1.005   1.388   0.375   2.769
   21        1.005   1.382   0.372   2.759
   22        1.005   1.384   0.373   2.761
   23        1.005   1.389   0.375   2.769
   24        1.005   1.387   0.374   2.767
   25        1.005   1.385   0.373   2.763
   26        1.005   1.386   0.374   2.765
   27        1.005   1.388   0.375   2.768
   28        1.005   1.387   0.375   2.767
   29        1.005   1.386   0.374   2.765
   30        1.005   1.387   0.374   2.767
   31        1.005   1.388   0.375   2.767
   32        1.005   1.384   0.373   2.762
   33        1.005   1.384   0.373   2.762
   34        1.004   1.382   0.372   2.758
   35        1.006   1.389   0.376   2.770
   36        1.005   1.385   0.373   2.763
   37        1.004   1.381   0.372   2.757
   38        1.006   1.389   0.376   2.771
   39        1.005   1.384   0.373   2.761
   40        1.005   1.384   0.373   2.761
   41        1.005   1.388   0.375   2.768
   42        1.005   1.387   0.374   2.766
   43        1.005   1.387   0.375   2.767
   44        1.005   1.385   0.373   2.763
   45        1.006   1.390   0.376   2.771
   46        1.005   1.387   0.375   2.767
   47        1.005   1.384   0.373   2.761
   48        1.005   1.386   0.374   2.765
   49        1.005   1.385   0.373   2.763
   50        1.005   1.385   0.373   2.763
   51        1.004   1.381   0.372   2.758
   52        1.005   1.384   0.373   2.762
   53        1.005   1.385   0.374   2.764
   54        1.006   1.391   0.376   2.772
   55        1.005   1.385   0.373   2.763
   56        1.005   1.388   0.375   2.767
   57        1.005   1.386   0.374   2.766
   58        1.006   1.389   0.375   2.769
   59        1.005   1.384   0.373   2.761
   60        1.006   1.390   0.376   2.772
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.764
   63        1.005   1.387   0.374   2.767
   64        1.005   1.388   0.375   2.768
   65        1.005   1.388   0.375   2.768
   66        1.006   1.390   0.376   2.771
   67        1.005   1.386   0.374   2.765
   68        1.005   1.387   0.374   2.766
   69        1.005   1.386   0.374   2.765
   70        1.005   1.385   0.374   2.764
   71        1.005   1.388   0.375   2.768
   72        1.006   1.391   0.376   2.773
   73        1.005   1.388   0.375   2.768
   74        1.005   1.389   0.375   2.770
   75        1.005   1.385   0.373   2.763
   76        1.005   1.385   0.373   2.764
   77        1.005   1.386   0.374   2.765
   78        1.005   1.387   0.375   2.767
   79        1.005   1.384   0.373   2.762
   80        1.005   1.387   0.374   2.766
   81        1.004   1.381   0.372   2.757
   82        1.005   1.386   0.374   2.765
   83        1.005   1.384   0.373   2.762
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.385   0.373   2.762
   88        1.005   1.385   0.374   2.764
   89        1.005   1.387   0.374   2.766
   90        1.006   1.390   0.376   2.772
   91        1.005   1.388   0.375   2.768
   92        1.005   1.387   0.374   2.766
   93        1.005   1.388   0.375   2.768
   94        1.004   1.381   0.372   2.757
   95        1.005   1.384   0.373   2.762
   96        1.005   1.384   0.373   2.762
   97        1.004   1.381   0.372   2.757
   98        1.005   1.382   0.372   2.759
   99        1.005   1.383   0.373   2.761
  100        1.005   1.386   0.374   2.764
  101        1.005   1.384   0.373   2.762
  102        1.005   1.387   0.374   2.766
  103        1.005   1.386   0.374   2.765
  104        1.005   1.389   0.375   2.769
  105        1.005   1.389   0.375   2.769
  106        1.005   1.385   0.374   2.764
  107        1.005   1.387   0.374   2.766
  108        1.006   1.390   0.376   2.771
  109        1.005   1.384   0.373   2.761
  110        1.005   1.385   0.374   2.764
  111        1.005   1.383   0.373   2.760
  112        1.005   1.384   0.373   2.762
  113        1.005   1.385   0.373   2.763
  114        1.005   1.384   0.373   2.762
  115        1.005   1.384   0.373   2.762
  116        1.005   1.383   0.372   2.760
  117        1.005   1.384   0.373   2.762
  118        1.005   1.389   0.375   2.769
  119        1.005   1.387   0.374   2.766
  120        1.005   1.388   0.375   2.768
  121        1.005   1.386   0.374   2.765
  122        1.005   1.388   0.375   2.768
  123        1.005   1.385   0.374   2.764
  124        1.005   1.387   0.374   2.766
  125        1.005   1.387   0.374   2.766
  126        1.006   1.390   0.375   2.771
  127        1.005   1.385   0.373   2.762
  128        1.005   1.384   0.373   2.762
  129        1.005   1.385   0.373   2.763
  130        1.005   1.386   0.374   2.765
  131        1.004   1.382   0.372   2.759
  132        1.005   1.388   0.375   2.768
  133        1.005   1.389   0.375   2.769
  134        1.005   1.385   0.373   2.763
  135        1.005   1.384   0.373   2.761
  136        1.005   1.388   0.375   2.768
  137        1.005   1.389   0.375   2.769
  138        1.005   1.383   0.373   2.761
  139        1.005   1.385   0.373   2.763
  140        1.005   1.387   0.374   2.767
  141        1.005   1.388   0.375   2.768
  142        1.005   1.385   0.373   2.763
  143        1.005   1.387   0.374   2.767
  144        1.005   1.386   0.374   2.764
  145        1.005   1.386   0.374   2.764
  146        1.005   1.386   0.374   2.765
  147        1.005   1.389   0.375   2.769
  148        1.006   1.388   0.375   2.769
  149        1.005   1.387   0.374   2.766
  150        1.006   1.390   0.376   2.772
  151        1.239   2.451   0.000   3.691
  152        1.239   2.451   0.000   3.690
  153        1.239   2.450   0.000   3.689
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.691
  159        1.239   2.450   0.000   3.689
  160        1.239   2.451   0.000   3.691
  161        1.239   2.451   0.000   3.691
  162        1.239   2.453   0.000   3.692
  163        1.239   2.450   0.000   3.689
  164        1.239   2.450   0.000   3.689
  165        1.239   2.451   0.000   3.690
  166        1.239   2.449   0.000   3.689
  167        1.239   2.450   0.000   3.689
  168        1.239   2.450   0.000   3.689
  169        1.239   2.448   0.000   3.687
  170        1.239   2.449   0.000   3.689
  171        1.239   2.449   0.000   3.689
  172        1.239   2.450   0.000   3.689
  173        1.239   2.449   0.000   3.688
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.689
  178        1.239   2.451   0.000   3.691
  179        1.239   2.452   0.000   3.691
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.691
  183        1.239   2.450   0.000   3.690
  184        1.239   2.449   0.000   3.689
  185        1.239   2.450   0.000   3.690
  186        1.239   2.449   0.000   3.689
  187        1.239   2.450   0.000   3.689
  188        1.239   2.448   0.000   3.687
  189        1.239   2.450   0.000   3.689
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.689
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.239   2.450   0.000   3.689
  200        1.239   2.450   0.000   3.689
  201        1.239   2.450   0.000   3.689
  202        1.239   2.452   0.000   3.691
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.689
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.453   0.000   3.692
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.452   0.000   3.691
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.689
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.691
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.450   0.000   3.689
  229        1.239   2.450   0.000   3.689
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.689
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.691
  239        1.239   2.449   0.000   3.688
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.689
  242        1.239   2.450   0.000   3.689
  243        1.239   2.451   0.000   3.690
  244        1.239   2.449   0.000   3.688
  245        1.239   2.449   0.000   3.689
  246        1.239   2.448   0.000   3.688
  247        1.239   2.450   0.000   3.689
  248        1.239   2.450   0.000   3.689
  249        1.239   2.448   0.000   3.687
  250        1.239   2.449   0.000   3.688
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.691
  255        1.239   2.451   0.000   3.691
  256        1.239   2.452   0.000   3.691
  257        1.239   2.450   0.000   3.690
  258        1.239   2.452   0.000   3.691
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.689
  261        1.239   2.449   0.000   3.689
  262        1.239   2.450   0.000   3.689
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.689
  267        1.239   2.449   0.000   3.689
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.449   0.000   3.688
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.452   0.000   3.691
  277        1.239   2.450   0.000   3.689
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.691
  283        1.239   2.451   0.000   3.691
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.452   0.000   3.691
  288        1.239   2.452   0.000   3.691
  289        1.239   2.451   0.000   3.691
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.450   0.000   3.689
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.691
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.452   0.000   3.691
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.650 575.485  56.088 968.223



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000   0.000  -0.000  -0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000  -0.000   0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47       -0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000   0.000  -0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67       -0.000   0.000  -0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000   0.000   0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000  -0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000   0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1282: real time      0.1286
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8576: real time      1.8804
    FORCOR:  cpu time      1.1835: real time      1.1868
    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  =     -1823.29406429 eV

  energy  without entropy=    -1823.29406429  energy(sigma->0) =    -1823.29406429
 
 d Force = 0.4390480E-01[ 0.448E-02, 0.833E-01]  d Energy = 0.4427589E-01-0.371E-03
 d Force =-0.5132627E-01[-0.151E+00, 0.484E-01]  d Ewald  =-0.5135079E-01 0.245E-04


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


    POTLOK:  cpu time      1.1465: real time      1.1555


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.108793    0.048494
  FORCE total and by dimension    0.839936    0.093225
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.044276  1 .order   -0.043905   -0.083328   -0.004482
  (g-gl).g = 0.668E-01      g.g   = 0.674E-01  gl.gl    = 0.126E+00
 g(Force)  = 0.674E-01   g(Stress)= 0.000E+00 ortho     = 0.977E-03
 gamma     =   0.53113
 trial     =   1.22752
 opt step  =   1.29729  (harmonic =   1.29729) maximal distance =0.01105571
 next E    = -1823.293821   (d E  =  -0.04403)


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


    WAVPRE:  cpu time      0.0609: real time      0.1057
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135744.32 KBytes
  max/ min on nodes  :       7001.41       4286.30

    ORTHCH:  cpu time      0.7543: real time      0.7584
     LOOP+:  cpu time     39.7747: real time     40.1200


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


    POTLOK:  cpu time      0.1547: real time      0.1558
    SETDIJ:  cpu time      0.9954: real time      0.9978
     EDDAV:  cpu time      7.1287: real time      7.1732
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1346: real time      0.1351
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.4173: real time      8.4659

 eigenvalue-minimisations  :  4216
 total energy-change (2. order) :-0.9893853E-04  (-0.6429693E-02)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6730097 magnetization      -0.0000017

  free energy =  -0.182329414046E+04  energy without entropy=  -0.182329414046E+04


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




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


    POTLOK:  cpu time      0.1418: real time      0.1430
    SETDIJ:  cpu time      0.9980: real time      1.0009
    EDDIAG:  cpu time      0.7541: real time      0.7584
  RMM-DIIS:  cpu time      2.8757: real time      2.8945
    ORTHCH:  cpu time      0.1553: real time      0.1562
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.9257: real time      4.9537

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8596337E-04  (-0.1067244E-03)
 number of electron    1199.9999771 magnetization      -0.0000000
 augmentation part      -31.6730097 magnetization      -0.0000017

  free energy =  -0.182329422642E+04  energy without entropy=  -0.182329422642E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.384   0.373   2.762
    4        1.005   1.387   0.374   2.766
    5        1.005   1.386   0.374   2.766
    6        1.005   1.385   0.373   2.763
    7        1.005   1.387   0.374   2.766
    8        1.005   1.386   0.374   2.765
    9        1.005   1.385   0.374   2.764
   10        1.005   1.389   0.375   2.770
   11        1.005   1.385   0.373   2.763
   12        1.005   1.386   0.374   2.765
   13        1.006   1.390   0.376   2.771
   14        1.005   1.388   0.375   2.769
   15        1.005   1.387   0.374   2.767
   16        1.005   1.385   0.373   2.763
   17        1.005   1.386   0.374   2.765
   18        1.005   1.384   0.373   2.762
   19        1.004   1.381   0.372   2.757
   20        1.006   1.389   0.375   2.769
   21        1.005   1.382   0.372   2.759
   22        1.005   1.383   0.373   2.761
   23        1.005   1.389   0.375   2.770
   24        1.005   1.387   0.374   2.767
   25        1.005   1.385   0.373   2.763
   26        1.005   1.386   0.374   2.765
   27        1.005   1.388   0.375   2.768
   28        1.005   1.387   0.375   2.767
   29        1.005   1.386   0.374   2.765
   30        1.005   1.387   0.374   2.767
   31        1.005   1.388   0.375   2.768
   32        1.005   1.384   0.373   2.762
   33        1.005   1.384   0.373   2.762
   34        1.004   1.382   0.372   2.758
   35        1.006   1.390   0.376   2.771
   36        1.005   1.385   0.373   2.763
   37        1.004   1.380   0.371   2.756
   38        1.006   1.390   0.376   2.772
   39        1.005   1.384   0.373   2.762
   40        1.005   1.383   0.373   2.761
   41        1.005   1.388   0.375   2.768
   42        1.005   1.387   0.374   2.766
   43        1.005   1.388   0.375   2.767
   44        1.005   1.385   0.373   2.763
   45        1.006   1.390   0.376   2.771
   46        1.005   1.387   0.375   2.767
   47        1.005   1.384   0.373   2.761
   48        1.005   1.386   0.374   2.765
   49        1.005   1.385   0.373   2.763
   50        1.005   1.385   0.373   2.764
   51        1.004   1.382   0.372   2.758
   52        1.005   1.384   0.373   2.762
   53        1.005   1.386   0.374   2.764
   54        1.006   1.390   0.376   2.772
   55        1.005   1.384   0.373   2.762
   56        1.005   1.387   0.374   2.767
   57        1.005   1.386   0.374   2.766
   58        1.006   1.389   0.375   2.770
   59        1.005   1.384   0.373   2.761
   60        1.006   1.390   0.376   2.772
   61        1.005   1.387   0.374   2.766
   62        1.005   1.386   0.374   2.764
   63        1.005   1.387   0.374   2.767
   64        1.005   1.388   0.375   2.768
   65        1.005   1.388   0.375   2.767
   66        1.006   1.390   0.376   2.772
   67        1.005   1.386   0.374   2.765
   68        1.005   1.387   0.374   2.766
   69        1.005   1.386   0.374   2.765
   70        1.005   1.385   0.373   2.763
   71        1.005   1.388   0.375   2.768
   72        1.006   1.391   0.376   2.774
   73        1.005   1.388   0.375   2.769
   74        1.005   1.389   0.375   2.770
   75        1.005   1.385   0.373   2.763
   76        1.005   1.385   0.373   2.763
   77        1.005   1.386   0.374   2.765
   78        1.005   1.388   0.375   2.767
   79        1.005   1.384   0.373   2.762
   80        1.005   1.387   0.374   2.766
   81        1.004   1.381   0.372   2.757
   82        1.005   1.386   0.374   2.765
   83        1.005   1.385   0.373   2.763
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.385   0.373   2.763
   88        1.005   1.385   0.373   2.764
   89        1.005   1.387   0.374   2.766
   90        1.006   1.391   0.376   2.772
   91        1.005   1.388   0.375   2.768
   92        1.005   1.386   0.374   2.766
   93        1.005   1.388   0.375   2.768
   94        1.004   1.381   0.372   2.757
   95        1.005   1.384   0.373   2.762
   96        1.005   1.384   0.373   2.762
   97        1.004   1.381   0.372   2.757
   98        1.005   1.382   0.372   2.759
   99        1.005   1.384   0.373   2.761
  100        1.005   1.386   0.374   2.764
  101        1.005   1.385   0.373   2.763
  102        1.005   1.386   0.374   2.766
  103        1.005   1.386   0.374   2.764
  104        1.005   1.388   0.375   2.769
  105        1.005   1.389   0.375   2.770
  106        1.005   1.385   0.374   2.764
  107        1.005   1.387   0.374   2.766
  108        1.006   1.390   0.376   2.771
  109        1.005   1.384   0.373   2.761
  110        1.005   1.385   0.374   2.764
  111        1.005   1.383   0.373   2.760
  112        1.005   1.384   0.373   2.763
  113        1.005   1.385   0.373   2.763
  114        1.005   1.384   0.373   2.762
  115        1.005   1.384   0.373   2.762
  116        1.005   1.383   0.372   2.759
  117        1.005   1.384   0.373   2.762
  118        1.005   1.389   0.375   2.770
  119        1.005   1.387   0.374   2.766
  120        1.005   1.388   0.375   2.768
  121        1.005   1.386   0.374   2.764
  122        1.005   1.388   0.375   2.767
  123        1.005   1.385   0.373   2.763
  124        1.005   1.386   0.374   2.765
  125        1.005   1.387   0.374   2.766
  126        1.006   1.389   0.375   2.770
  127        1.005   1.384   0.373   2.762
  128        1.005   1.384   0.373   2.762
  129        1.005   1.384   0.373   2.762
  130        1.005   1.386   0.374   2.765
  131        1.004   1.382   0.372   2.759
  132        1.005   1.388   0.375   2.768
  133        1.005   1.389   0.375   2.770
  134        1.005   1.385   0.374   2.763
  135        1.005   1.383   0.372   2.760
  136        1.005   1.388   0.375   2.769
  137        1.005   1.389   0.375   2.769
  138        1.005   1.383   0.372   2.760
  139        1.005   1.385   0.373   2.763
  140        1.005   1.387   0.375   2.767
  141        1.005   1.388   0.375   2.768
  142        1.005   1.385   0.373   2.763
  143        1.005   1.387   0.374   2.767
  144        1.005   1.386   0.374   2.764
  145        1.005   1.385   0.374   2.764
  146        1.005   1.386   0.374   2.765
  147        1.005   1.388   0.375   2.769
  148        1.006   1.388   0.375   2.769
  149        1.005   1.386   0.374   2.765
  150        1.006   1.391   0.376   2.772
  151        1.239   2.451   0.000   3.691
  152        1.239   2.451   0.000   3.690
  153        1.239   2.450   0.000   3.689
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.691
  159        1.239   2.450   0.000   3.689
  160        1.239   2.451   0.000   3.691
  161        1.239   2.451   0.000   3.691
  162        1.239   2.453   0.000   3.692
  163        1.239   2.450   0.000   3.689
  164        1.239   2.450   0.000   3.689
  165        1.239   2.451   0.000   3.690
  166        1.239   2.449   0.000   3.689
  167        1.239   2.450   0.000   3.690
  168        1.239   2.450   0.000   3.689
  169        1.239   2.448   0.000   3.687
  170        1.239   2.449   0.000   3.689
  171        1.239   2.449   0.000   3.689
  172        1.239   2.450   0.000   3.689
  173        1.239   2.449   0.000   3.688
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.689
  178        1.239   2.451   0.000   3.691
  179        1.239   2.452   0.000   3.692
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.691
  183        1.239   2.450   0.000   3.690
  184        1.239   2.449   0.000   3.689
  185        1.239   2.451   0.000   3.690
  186        1.239   2.449   0.000   3.689
  187        1.239   2.450   0.000   3.689
  188        1.239   2.448   0.000   3.687
  189        1.239   2.450   0.000   3.689
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.689
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.452   0.000   3.691
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.691
  199        1.239   2.450   0.000   3.689
  200        1.239   2.450   0.000   3.689
  201        1.239   2.450   0.000   3.689
  202        1.239   2.452   0.000   3.691
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.691
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.689
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.453   0.000   3.692
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.452   0.000   3.691
  220        1.239   2.451   0.000   3.690
  221        1.239   2.450   0.000   3.689
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.691
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.450   0.000   3.689
  229        1.239   2.450   0.000   3.689
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.689
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.691
  239        1.239   2.449   0.000   3.688
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.689
  242        1.239   2.450   0.000   3.689
  243        1.239   2.451   0.000   3.690
  244        1.239   2.449   0.000   3.688
  245        1.239   2.450   0.000   3.689
  246        1.239   2.448   0.000   3.688
  247        1.239   2.450   0.000   3.689
  248        1.239   2.449   0.000   3.689
  249        1.239   2.448   0.000   3.687
  250        1.239   2.449   0.000   3.688
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.691
  256        1.239   2.452   0.000   3.691
  257        1.239   2.450   0.000   3.690
  258        1.239   2.452   0.000   3.691
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.689
  261        1.239   2.449   0.000   3.689
  262        1.239   2.450   0.000   3.689
  263        1.239   2.450   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.450   0.000   3.690
  266        1.239   2.449   0.000   3.689
  267        1.239   2.449   0.000   3.689
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.449   0.000   3.688
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.689
  275        1.239   2.451   0.000   3.690
  276        1.239   2.452   0.000   3.691
  277        1.239   2.450   0.000   3.689
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.691
  283        1.239   2.451   0.000   3.691
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.452   0.000   3.691
  288        1.239   2.452   0.000   3.691
  289        1.239   2.451   0.000   3.691
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.450   0.000   3.689
  293        1.239   2.450   0.000   3.690
  294        1.239   2.452   0.000   3.691
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.452   0.000   3.691
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.650 575.485  56.088 968.223



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18        0.000  -0.000  -0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000   0.000  -0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000  -0.000   0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000   0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000  -0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97       -0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.000  -0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000   0.000  -0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000   0.000  -0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000   0.000  -0.000
  142       -0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1278: real time      0.1285
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.7847: real time      1.7952
    FORCOR:  cpu time      1.1773: real time      1.1806
    FORHAR:  cpu time      0.0696: real time      0.0699
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.29422642 eV

  energy  without entropy=    -1823.29422642  energy(sigma->0) =    -1823.29422642
 
 d Force = 0.1089124E-03[-0.369E-04, 0.255E-03]  d Energy = 0.1621350E-03-0.532E-04
 d Force =-0.8906478E-02[-0.923E-02,-0.858E-02]  d Ewald  =-0.8907839E-02 0.136E-05


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


    POTLOK:  cpu time      1.1437: real time      1.1469


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.117216    0.050995
  FORCE total and by dimension    0.883265    0.095536
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.1012
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135739.09 KBytes
  max/ min on nodes  :       7002.38       4284.98

    ORTHCH:  cpu time      0.7201: real time      0.7242
     LOOP+:  cpu time     18.5525: real time     18.6962


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


    POTLOK:  cpu time      0.1429: real time      0.1439
    SETDIJ:  cpu time      0.9953: real time      0.9977
     EDDAV:  cpu time      6.0677: real time      6.1108
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1360: real time      0.1366
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3455: real time      7.3926

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1351267E-01  (-0.1081807E+01)
 number of electron    1199.9999758 magnetization      -0.0000000
 augmentation part      -31.6725929 magnetization      -0.0000003

  free energy =  -0.182330765313E+04  energy without entropy=  -0.182330765313E+04


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




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


    POTLOK:  cpu time      0.1428: real time      0.1438
    SETDIJ:  cpu time      0.9974: real time      0.9998
    EDDIAG:  cpu time      0.7405: real time      0.7449
  RMM-DIIS:  cpu time      3.5087: real time      3.5311
    ORTHCH:  cpu time      0.1810: real time      0.1820
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1332: real time      0.1338
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7084: real time      5.7401

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1308276E-01  (-0.1692427E-01)
 number of electron    1199.9999758 magnetization      -0.0000000
 augmentation part      -31.6717503 magnetization       0.0000027

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0001
  1.0001

  free energy =  -0.182332073589E+04  energy without entropy=  -0.182332073589E+04


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




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


    POTLOK:  cpu time      0.1494: real time      0.1712
    SETDIJ:  cpu time      0.9922: real time      0.9945
    EDDIAG:  cpu time      0.7271: real time      0.7315
  RMM-DIIS:  cpu time      3.5904: real time      3.6150
    ORTHCH:  cpu time      0.1551: real time      0.1560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1322: real time      0.1328
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7503: real time      5.8048

 eigenvalue-minimisations  :  3546
 total energy-change (2. order) :-0.1148306E-02  (-0.2374631E-02)
 number of electron    1199.9999758 magnetization      -0.0000000
 augmentation part      -31.6716337 magnetization      -0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2359
  1.2359  1.2359

  free energy =  -0.182332188419E+04  energy without entropy=  -0.182332188419E+04


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




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


    POTLOK:  cpu time      0.1422: real time      0.1432
    SETDIJ:  cpu time      0.9885: real time      0.9909
    EDDIAG:  cpu time      0.7283: real time      0.7326
  RMM-DIIS:  cpu time      3.4164: real time      3.4385
    ORTHCH:  cpu time      0.1558: real time      0.1566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1314: real time      0.1320
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5663: real time      5.5974

 eigenvalue-minimisations  :  3378
 total energy-change (2. order) : 0.6441479E-03  (-0.3353709E-03)
 number of electron    1199.9999758 magnetization       0.0000000
 augmentation part      -31.6726990 magnetization      -0.0000007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4490
  2.2001  0.9195  1.2273

  free energy =  -0.182332124005E+04  energy without entropy=  -0.182332124005E+04


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




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


    POTLOK:  cpu time      0.1427: real time      0.1437
    SETDIJ:  cpu time      1.0048: real time      1.0072
    EDDIAG:  cpu time      0.7406: real time      0.7451
  RMM-DIIS:  cpu time      2.9628: real time      2.9819
    ORTHCH:  cpu time      0.1579: real time      0.1588
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0097: real time      5.0375

 eigenvalue-minimisations  :  2863
 total energy-change (2. order) : 0.2894754E-05  (-0.1028402E-03)
 number of electron    1199.9999758 magnetization       0.0000000
 augmentation part      -31.6726990 magnetization      -0.0000007

  free energy =  -0.182332123715E+04  energy without entropy=  -0.182332123715E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.384   0.373   2.762
    4        1.005   1.384   0.373   2.762
    5        1.005   1.388   0.375   2.768
    6        1.005   1.387   0.374   2.766
    7        1.005   1.388   0.375   2.767
    8        1.005   1.385   0.373   2.763
    9        1.005   1.386   0.374   2.764
   10        1.005   1.387   0.374   2.767
   11        1.005   1.385   0.373   2.764
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.387   0.374   2.767
   17        1.005   1.387   0.375   2.767
   18        1.005   1.385   0.374   2.764
   19        1.005   1.384   0.373   2.761
   20        1.005   1.389   0.375   2.769
   21        1.005   1.384   0.373   2.761
   22        1.004   1.382   0.372   2.759
   23        1.005   1.387   0.374   2.766
   24        1.005   1.386   0.374   2.765
   25        1.005   1.385   0.373   2.763
   26        1.005   1.384   0.373   2.761
   27        1.005   1.386   0.374   2.766
   28        1.005   1.388   0.375   2.768
   29        1.005   1.384   0.373   2.762
   30        1.005   1.385   0.374   2.763
   31        1.005   1.386   0.374   2.765
   32        1.004   1.382   0.372   2.759
   33        1.005   1.385   0.374   2.764
   34        1.005   1.389   0.375   2.770
   35        1.005   1.387   0.375   2.767
   36        1.005   1.384   0.373   2.762
   37        1.004   1.380   0.371   2.756
   38        1.006   1.390   0.376   2.772
   39        1.005   1.386   0.374   2.765
   40        1.005   1.384   0.373   2.761
   41        1.005   1.387   0.374   2.767
   42        1.005   1.386   0.374   2.765
   43        1.006   1.389   0.375   2.770
   44        1.005   1.385   0.373   2.763
   45        1.005   1.388   0.375   2.769
   46        1.005   1.386   0.374   2.766
   47        1.005   1.386   0.374   2.764
   48        1.005   1.388   0.375   2.768
   49        1.005   1.385   0.373   2.763
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.387   0.374   2.767
   53        1.005   1.389   0.375   2.769
   54        1.005   1.386   0.374   2.765
   55        1.005   1.384   0.373   2.762
   56        1.005   1.385   0.373   2.763
   57        1.005   1.386   0.374   2.764
   58        1.005   1.388   0.375   2.768
   59        1.005   1.386   0.374   2.765
   60        1.005   1.389   0.375   2.769
   61        1.005   1.388   0.375   2.768
   62        1.005   1.385   0.374   2.764
   63        1.005   1.387   0.374   2.766
   64        1.005   1.387   0.374   2.766
   65        1.005   1.386   0.374   2.764
   66        1.005   1.389   0.375   2.770
   67        1.005   1.387   0.374   2.766
   68        1.005   1.387   0.374   2.766
   69        1.005   1.385   0.374   2.764
   70        1.005   1.386   0.374   2.764
   71        1.005   1.386   0.374   2.765
   72        1.006   1.390   0.376   2.771
   73        1.005   1.388   0.375   2.769
   74        1.005   1.387   0.374   2.767
   75        1.005   1.385   0.373   2.763
   76        1.005   1.385   0.374   2.764
   77        1.005   1.387   0.374   2.767
   78        1.005   1.387   0.375   2.767
   79        1.005   1.385   0.373   2.763
   80        1.005   1.384   0.373   2.762
   81        1.005   1.384   0.373   2.762
   82        1.005   1.385   0.373   2.763
   83        1.005   1.387   0.374   2.767
   84        1.005   1.386   0.374   2.764
   85        1.005   1.384   0.373   2.762
   86        1.005   1.385   0.373   2.763
   87        1.005   1.388   0.375   2.768
   88        1.005   1.387   0.374   2.766
   89        1.005   1.387   0.375   2.767
   90        1.006   1.389   0.375   2.770
   91        1.005   1.386   0.374   2.765
   92        1.005   1.385   0.374   2.764
   93        1.005   1.386   0.374   2.764
   94        1.005   1.384   0.373   2.761
   95        1.005   1.388   0.375   2.768
   96        1.004   1.382   0.372   2.758
   97        1.005   1.386   0.374   2.765
   98        1.005   1.383   0.372   2.760
   99        1.005   1.386   0.374   2.765
  100        1.005   1.386   0.374   2.765
  101        1.005   1.389   0.375   2.770
  102        1.005   1.386   0.374   2.765
  103        1.005   1.385   0.374   2.764
  104        1.005   1.387   0.375   2.767
  105        1.005   1.387   0.374   2.767
  106        1.005   1.385   0.374   2.764
  107        1.005   1.387   0.375   2.767
  108        1.005   1.388   0.375   2.768
  109        1.005   1.385   0.373   2.763
  110        1.005   1.386   0.374   2.765
  111        1.005   1.385   0.374   2.764
  112        1.005   1.387   0.374   2.766
  113        1.005   1.385   0.374   2.764
  114        1.005   1.384   0.373   2.762
  115        1.005   1.388   0.375   2.768
  116        1.004   1.382   0.372   2.758
  117        1.005   1.385   0.374   2.764
  118        1.005   1.387   0.374   2.767
  119        1.005   1.387   0.374   2.766
  120        1.005   1.387   0.374   2.767
  121        1.005   1.384   0.373   2.761
  122        1.005   1.386   0.374   2.765
  123        1.005   1.385   0.373   2.763
  124        1.005   1.384   0.373   2.762
  125        1.005   1.386   0.374   2.764
  126        1.005   1.387   0.375   2.767
  127        1.005   1.383   0.373   2.760
  128        1.005   1.384   0.373   2.761
  129        1.005   1.386   0.374   2.764
  130        1.005   1.389   0.375   2.770
  131        1.005   1.386   0.374   2.765
  132        1.005   1.387   0.374   2.766
  133        1.005   1.388   0.375   2.769
  134        1.005   1.387   0.375   2.767
  135        1.005   1.385   0.373   2.763
  136        1.005   1.387   0.375   2.767
  137        1.005   1.386   0.374   2.765
  138        1.005   1.385   0.373   2.764
  139        1.005   1.386   0.374   2.765
  140        1.005   1.387   0.374   2.767
  141        1.005   1.386   0.374   2.766
  142        1.005   1.386   0.374   2.764
  143        1.005   1.386   0.374   2.764
  144        1.005   1.388   0.375   2.768
  145        1.005   1.385   0.373   2.763
  146        1.005   1.385   0.373   2.763
  147        1.005   1.387   0.374   2.767
  148        1.005   1.387   0.375   2.767
  149        1.005   1.384   0.373   2.762
  150        1.005   1.389   0.375   2.770
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.450   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.452   0.000   3.691
  163        1.239   2.450   0.000   3.689
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.689
  167        1.239   2.451   0.000   3.691
  168        1.239   2.450   0.000   3.689
  169        1.239   2.450   0.000   3.689
  170        1.239   2.449   0.000   3.688
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.689
  173        1.239   2.449   0.000   3.689
  174        1.239   2.450   0.000   3.689
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.691
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.689
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.689
  185        1.239   2.451   0.000   3.690
  186        1.239   2.449   0.000   3.689
  187        1.239   2.450   0.000   3.689
  188        1.239   2.449   0.000   3.688
  189        1.239   2.451   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.689
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.449   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.449   0.000   3.689
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.689
  204        1.239   2.450   0.000   3.689
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.689
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.691
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.691
  221        1.239   2.450   0.000   3.689
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.450   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.689
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.689
  233        1.239   2.451   0.000   3.691
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.691
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.691
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.450   0.000   3.689
  243        1.239   2.450   0.000   3.690
  244        1.239   2.450   0.000   3.689
  245        1.239   2.451   0.000   3.691
  246        1.239   2.449   0.000   3.688
  247        1.239   2.449   0.000   3.688
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.689
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.689
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.691
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.449   0.000   3.688
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.689
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.689
  270        1.239   2.451   0.000   3.691
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.452   0.000   3.691
  277        1.239   2.450   0.000   3.689
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.689
  281        1.239   2.450   0.000   3.689
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.691
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.452   0.000   3.691
  287        1.239   2.451   0.000   3.691
  288        1.239   2.450   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.691
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.691
  298        1.239   2.451   0.000   3.690
  299        1.239   2.450   0.000   3.690
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        336.649 575.490  56.089 968.229



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000   0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31       -0.000   0.000  -0.000   0.000
   32       -0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34       -0.000   0.000  -0.000  -0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49        0.000  -0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000  -0.000  -0.000
   67        0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000  -0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113       -0.000  -0.000   0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000  -0.000  -0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000  -0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000  -0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147        0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238       -0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000  -0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1316: real time      0.1321
    FORLOC:  cpu time      0.0575: real time      0.0577
    FORNL :  cpu time      1.8021: real time      1.8126
    FORCOR:  cpu time      1.1767: real time      1.1803
    FORHAR:  cpu time      0.0707: real time      0.0710
    MIXING:  cpu time      0.0028: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.32123715 eV

  energy  without entropy=    -1823.32123715  energy(sigma->0) =    -1823.32123715
 
 d Force = 0.2636539E-01[ 0.637E-02, 0.464E-01]  d Energy = 0.2701073E-01-0.645E-03
 d Force = 0.5112928E-02[-0.544E-01, 0.646E-01]  d Ewald  = 0.5072486E-02 0.404E-04


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


    POTLOK:  cpu time      1.1448: real time      1.1479


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.089021    0.034044
  FORCE total and by dimension    0.589659    0.081364
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.027011  1 .order   -0.026365   -0.046357   -0.006374
  (g-gl).g = 0.378E-01      g.g   = 0.376E-01  gl.gl    = 0.674E-01
 g(Force)  = 0.376E-01   g(Stress)= 0.000E+00 ortho     =-0.529E-03
 gamma     =   0.56087
 trial     =   1.24147
 opt step  =   1.43939  (harmonic =   1.43939) maximal distance =0.00812896
 next E    = -1823.321100   (d E  =  -0.02687)


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


    WAVPRE:  cpu time      0.0609: real time      0.1112
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135741.23 KBytes
  max/ min on nodes  :       7003.44       4284.94

    ORTHCH:  cpu time      0.7041: real time      0.7089
     LOOP+:  cpu time     34.5722: real time     34.8687


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


    POTLOK:  cpu time      0.1413: real time      0.1423
    SETDIJ:  cpu time      0.9883: real time      0.9908
     EDDAV:  cpu time      6.8815: real time      6.9281
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1348: real time      0.1354
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.1501: real time      8.2008

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) :-0.1714129E-03  (-0.2777583E-01)
 number of electron    1199.9999757 magnetization       0.0000000
 augmentation part      -31.6726190 magnetization      -0.0000012

  free energy =  -0.182332141146E+04  energy without entropy=  -0.182332141146E+04


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




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


    POTLOK:  cpu time      0.1514: real time      0.1709
    SETDIJ:  cpu time      0.9976: real time      1.0004
    EDDIAG:  cpu time      0.7442: real time      0.7490
  RMM-DIIS:  cpu time      3.4251: real time      3.4514
    ORTHCH:  cpu time      0.1555: real time      0.1573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1306: real time      0.1312
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6080: real time      5.6637

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3798485E-03  (-0.4721866E-03)
 number of electron    1199.9999757 magnetization       0.0000000
 augmentation part      -31.6726624 magnetization      -0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9855
  0.9855

  free energy =  -0.182332179131E+04  energy without entropy=  -0.182332179131E+04


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




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


    POTLOK:  cpu time      0.1427: real time      0.1438
    SETDIJ:  cpu time      0.9940: real time      0.9968
    EDDIAG:  cpu time      0.7282: real time      0.7330
  RMM-DIIS:  cpu time      2.7878: real time      2.8097
    ORTHCH:  cpu time      0.1609: real time      0.1619
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.8146: real time      4.8463

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.4127179E-04  (-0.6947814E-04)
 number of electron    1199.9999757 magnetization       0.0000000
 augmentation part      -31.6726624 magnetization      -0.0000005

  free energy =  -0.182332183258E+04  energy without entropy=  -0.182332183258E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.767
    3        1.005   1.384   0.373   2.762
    4        1.005   1.384   0.373   2.762
    5        1.005   1.388   0.375   2.769
    6        1.005   1.387   0.374   2.766
    7        1.005   1.388   0.375   2.768
    8        1.005   1.385   0.373   2.763
    9        1.005   1.386   0.374   2.765
   10        1.005   1.387   0.374   2.766
   11        1.005   1.385   0.373   2.764
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.764
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.764
   16        1.005   1.387   0.375   2.767
   17        1.005   1.388   0.375   2.768
   18        1.005   1.386   0.374   2.764
   19        1.005   1.384   0.373   2.762
   20        1.005   1.389   0.375   2.769
   21        1.005   1.384   0.373   2.762
   22        1.004   1.382   0.372   2.759
   23        1.005   1.386   0.374   2.766
   24        1.005   1.386   0.374   2.765
   25        1.005   1.385   0.373   2.763
   26        1.005   1.383   0.373   2.760
   27        1.005   1.386   0.374   2.765
   28        1.005   1.388   0.375   2.768
   29        1.005   1.384   0.373   2.761
   30        1.005   1.385   0.373   2.763
   31        1.005   1.386   0.374   2.765
   32        1.004   1.382   0.372   2.758
   33        1.005   1.386   0.374   2.764
   34        1.006   1.390   0.376   2.772
   35        1.005   1.387   0.374   2.766
   36        1.005   1.384   0.373   2.762
   37        1.004   1.380   0.371   2.756
   38        1.006   1.390   0.376   2.772
   39        1.005   1.386   0.374   2.766
   40        1.005   1.384   0.373   2.761
   41        1.005   1.387   0.374   2.766
   42        1.005   1.386   0.374   2.764
   43        1.006   1.390   0.376   2.771
   44        1.005   1.385   0.373   2.763
   45        1.005   1.388   0.375   2.768
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.388   0.375   2.768
   49        1.005   1.385   0.373   2.763
   50        1.005   1.386   0.374   2.765
   51        1.005   1.387   0.374   2.767
   52        1.005   1.387   0.375   2.767
   53        1.005   1.389   0.375   2.770
   54        1.005   1.385   0.373   2.763
   55        1.005   1.384   0.373   2.762
   56        1.005   1.385   0.373   2.763
   57        1.005   1.385   0.374   2.764
   58        1.005   1.387   0.375   2.767
   59        1.005   1.386   0.374   2.765
   60        1.005   1.388   0.375   2.769
   61        1.005   1.388   0.375   2.768
   62        1.005   1.385   0.374   2.764
   63        1.005   1.387   0.374   2.766
   64        1.005   1.387   0.374   2.766
   65        1.005   1.385   0.374   2.764
   66        1.005   1.389   0.375   2.770
   67        1.005   1.387   0.374   2.767
   68        1.005   1.387   0.374   2.766
   69        1.005   1.385   0.374   2.764
   70        1.005   1.386   0.374   2.764
   71        1.005   1.386   0.374   2.764
   72        1.006   1.390   0.376   2.771
   73        1.005   1.388   0.375   2.769
   74        1.005   1.387   0.374   2.766
   75        1.005   1.385   0.373   2.763
   76        1.005   1.386   0.374   2.764
   77        1.005   1.387   0.375   2.767
   78        1.005   1.387   0.375   2.767
   79        1.005   1.385   0.373   2.763
   80        1.005   1.384   0.373   2.762
   81        1.005   1.385   0.374   2.763
   82        1.005   1.384   0.373   2.762
   83        1.005   1.387   0.375   2.767
   84        1.005   1.386   0.374   2.764
   85        1.005   1.384   0.373   2.762
   86        1.005   1.385   0.373   2.763
   87        1.005   1.389   0.375   2.769
   88        1.005   1.387   0.374   2.766
   89        1.005   1.387   0.375   2.767
   90        1.006   1.389   0.375   2.770
   91        1.005   1.385   0.374   2.764
   92        1.005   1.385   0.373   2.763
   93        1.005   1.385   0.374   2.764
   94        1.005   1.384   0.373   2.762
   95        1.005   1.389   0.375   2.769
   96        1.004   1.381   0.372   2.757
   97        1.005   1.387   0.374   2.767
   98        1.005   1.383   0.372   2.760
   99        1.005   1.386   0.374   2.766
  100        1.005   1.386   0.374   2.765
  101        1.006   1.390   0.376   2.771
  102        1.005   1.386   0.374   2.765
  103        1.005   1.385   0.374   2.764
  104        1.005   1.387   0.374   2.767
  105        1.005   1.387   0.374   2.766
  106        1.005   1.385   0.374   2.764
  107        1.005   1.387   0.375   2.767
  108        1.005   1.388   0.375   2.768
  109        1.005   1.385   0.373   2.763
  110        1.005   1.386   0.374   2.765
  111        1.005   1.385   0.374   2.764
  112        1.005   1.387   0.374   2.767
  113        1.005   1.386   0.374   2.764
  114        1.005   1.384   0.373   2.762
  115        1.005   1.389   0.375   2.769
  116        1.004   1.382   0.372   2.758
  117        1.005   1.385   0.374   2.764
  118        1.005   1.387   0.374   2.766
  119        1.005   1.387   0.374   2.766
  120        1.005   1.387   0.374   2.767
  121        1.005   1.383   0.373   2.761
  122        1.005   1.386   0.374   2.765
  123        1.005   1.385   0.373   2.763
  124        1.005   1.384   0.373   2.761
  125        1.005   1.385   0.374   2.764
  126        1.005   1.387   0.374   2.767
  127        1.005   1.383   0.372   2.760
  128        1.005   1.384   0.373   2.761
  129        1.005   1.386   0.374   2.764
  130        1.006   1.390   0.376   2.771
  131        1.005   1.386   0.374   2.766
  132        1.005   1.387   0.374   2.766
  133        1.005   1.388   0.375   2.768
  134        1.005   1.388   0.375   2.768
  135        1.005   1.385   0.373   2.763
  136        1.005   1.387   0.374   2.767
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.764
  139        1.005   1.386   0.374   2.765
  140        1.005   1.387   0.374   2.767
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.385   0.374   2.764
  144        1.005   1.388   0.375   2.768
  145        1.005   1.385   0.373   2.763
  146        1.005   1.385   0.373   2.763
  147        1.005   1.387   0.374   2.766
  148        1.005   1.387   0.374   2.767
  149        1.005   1.383   0.373   2.761
  150        1.005   1.389   0.375   2.769
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.450   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.691
  163        1.239   2.449   0.000   3.689
  164        1.239   2.451   0.000   3.691
  165        1.239   2.451   0.000   3.690
  166        1.239   2.450   0.000   3.689
  167        1.239   2.452   0.000   3.691
  168        1.239   2.450   0.000   3.689
  169        1.239   2.450   0.000   3.689
  170        1.239   2.449   0.000   3.688
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.689
  173        1.239   2.450   0.000   3.689
  174        1.239   2.450   0.000   3.689
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.691
  177        1.239   2.451   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.689
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.689
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.689
  187        1.239   2.450   0.000   3.689
  188        1.239   2.449   0.000   3.688
  189        1.239   2.451   0.000   3.691
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.689
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.691
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.449   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.450   0.000   3.689
  199        1.239   2.449   0.000   3.689
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.691
  202        1.239   2.450   0.000   3.689
  203        1.239   2.450   0.000   3.689
  204        1.239   2.450   0.000   3.689
  205        1.239   2.451   0.000   3.690
  206        1.239   2.449   0.000   3.689
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.691
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.689
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.691
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.689
  219        1.239   2.450   0.000   3.690
  220        1.239   2.452   0.000   3.691
  221        1.239   2.450   0.000   3.689
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.450   0.000   3.689
  226        1.239   2.450   0.000   3.689
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.689
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.691
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.691
  236        1.239   2.451   0.000   3.690
  237        1.239   2.452   0.000   3.691
  238        1.239   2.450   0.000   3.689
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.689
  243        1.239   2.450   0.000   3.690
  244        1.239   2.450   0.000   3.689
  245        1.239   2.452   0.000   3.691
  246        1.239   2.449   0.000   3.688
  247        1.239   2.449   0.000   3.688
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.689
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.689
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.689
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.448   0.000   3.688
  266        1.239   2.451   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.689
  270        1.239   2.451   0.000   3.691
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.689
  276        1.239   2.452   0.000   3.691
  277        1.239   2.450   0.000   3.689
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.689
  281        1.239   2.450   0.000   3.689
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.691
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.689
  286        1.239   2.452   0.000   3.691
  287        1.239   2.451   0.000   3.691
  288        1.239   2.450   0.000   3.689
  289        1.239   2.451   0.000   3.690
  290        1.239   2.450   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.691
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.450   0.000   3.689
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        336.649 575.491  56.090 968.230



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15       -0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000   0.000  -0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000  -0.000   0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000  -0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000   0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000  -0.000  -0.000
   78       -0.000  -0.000  -0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000   0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000   0.000   0.000
   99       -0.000   0.000  -0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000  -0.000   0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104        0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106       -0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141        0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000   0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000  -0.000   0.000  -0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000  -0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238       -0.000   0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1290: real time      0.1296
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.7831: real time      1.7955
    FORCOR:  cpu time      1.1818: real time      1.1854
    FORHAR:  cpu time      0.0697: real time      0.0700
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.32183258 eV

  energy  without entropy=    -1823.32183258  energy(sigma->0) =    -1823.32183258
 
 d Force = 0.4891462E-03[-0.379E-04, 0.102E-02]  d Energy = 0.5954280E-03-0.106E-03
 d Force =-0.1017517E-01[-0.117E-01,-0.867E-02]  d Ewald  =-0.1017828E-01 0.311E-05


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


    POTLOK:  cpu time      1.1445: real time      1.1483


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.095340    0.038499
  FORCE total and by dimension    0.666823    0.088049
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0607: real time      0.1033
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135734.73 KBytes
  max/ min on nodes  :       7004.31       4282.23

    ORTHCH:  cpu time      0.7057: real time      0.7099
     LOOP+:  cpu time     23.7448: real time     23.9707


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


    POTLOK:  cpu time      0.1418: real time      0.1430
    SETDIJ:  cpu time      0.9946: real time      0.9970
     EDDAV:  cpu time      5.9505: real time      5.9901
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1362: real time      0.1369
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2270: real time      7.2709

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6979720E-02  (-0.7733631E+00)
 number of electron    1199.9999748 magnetization       0.0000000
 augmentation part      -31.6722948 magnetization      -0.0000044

  free energy =  -0.182332877103E+04  energy without entropy=  -0.182332877103E+04


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1684: real time      0.1694
    SETDIJ:  cpu time      1.0271: real time      1.0296
    EDDIAG:  cpu time      0.7653: real time      0.7697
  RMM-DIIS:  cpu time      3.4177: real time      3.4641
    ORTHCH:  cpu time      0.1560: real time      0.1569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1329: real time      0.1335
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6711: real time      5.7269

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9465867E-02  (-0.1190567E-01)
 number of electron    1199.9999748 magnetization       0.0000000
 augmentation part      -31.6716549 magnetization      -0.0000102

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9935
  0.9935

  free energy =  -0.182333823689E+04  energy without entropy=  -0.182333823689E+04


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1417: real time      0.1428
    SETDIJ:  cpu time      0.9919: real time      0.9943
    EDDIAG:  cpu time      0.7374: real time      0.7418
  RMM-DIIS:  cpu time      3.5896: real time      3.6140
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1339: real time      0.1345
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7561: real time      5.7897

 eigenvalue-minimisations  :  3538
 total energy-change (2. order) :-0.9025157E-03  (-0.1684875E-02)
 number of electron    1199.9999748 magnetization       0.0000000
 augmentation part      -31.6716075 magnetization      -0.0000095

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2147
  1.2147  1.2147

  free energy =  -0.182333913941E+04  energy without entropy=  -0.182333913941E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1615: real time      0.1631
    SETDIJ:  cpu time      0.9941: real time      0.9964
    EDDIAG:  cpu time      0.7269: real time      0.7313
  RMM-DIIS:  cpu time      3.4133: real time      3.4349
    ORTHCH:  cpu time      0.1599: real time      0.1607
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1325: real time      0.1331
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.5922: real time      5.6238

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.4131449E-03  (-0.2314956E-03)
 number of electron    1199.9999748 magnetization       0.0000000
 augmentation part      -31.6723529 magnetization      -0.0000064

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4484
  2.2127  1.2235  0.9090

  free energy =  -0.182333872626E+04  energy without entropy=  -0.182333872626E+04


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1431: real time      0.1439
    SETDIJ:  cpu time      0.9981: real time      1.0005
    EDDIAG:  cpu time      0.7259: real time      0.7303
  RMM-DIIS:  cpu time      2.6868: real time      2.7040
    ORTHCH:  cpu time      0.1550: real time      0.1559
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.7100: real time      4.7359

 eigenvalue-minimisations  :  2582
 total energy-change (2. order) :-0.2575689E-05  (-0.7038176E-04)
 number of electron    1199.9999748 magnetization       0.0000000
 augmentation part      -31.6723529 magnetization      -0.0000064

  free energy =  -0.182333872884E+04  energy without entropy=  -0.182333872884E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.764
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.385   0.373   2.763
    5        1.005   1.387   0.374   2.766
    6        1.005   1.386   0.374   2.764
    7        1.005   1.387   0.374   2.767
    8        1.005   1.386   0.374   2.764
    9        1.005   1.387   0.374   2.766
   10        1.005   1.384   0.373   2.762
   11        1.005   1.387   0.374   2.767
   12        1.005   1.388   0.375   2.768
   13        1.005   1.384   0.373   2.762
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.005   1.388   0.375   2.769
   17        1.005   1.388   0.375   2.768
   18        1.005   1.386   0.374   2.764
   19        1.005   1.386   0.374   2.764
   20        1.005   1.388   0.375   2.768
   21        1.005   1.387   0.374   2.766
   22        1.005   1.384   0.373   2.762
   23        1.005   1.386   0.374   2.765
   24        1.005   1.385   0.374   2.764
   25        1.005   1.387   0.374   2.766
   26        1.005   1.384   0.373   2.762
   27        1.005   1.385   0.374   2.764
   28        1.005   1.386   0.374   2.764
   29        1.005   1.385   0.373   2.763
   30        1.005   1.386   0.374   2.764
   31        1.005   1.385   0.373   2.763
   32        1.005   1.385   0.373   2.763
   33        1.005   1.386   0.374   2.765
   34        1.005   1.388   0.375   2.769
   35        1.005   1.386   0.374   2.766
   36        1.005   1.385   0.373   2.763
   37        1.005   1.385   0.373   2.763
   38        1.005   1.387   0.374   2.766
   39        1.005   1.387   0.375   2.767
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.387   0.374   2.766
   43        1.005   1.386   0.374   2.766
   44        1.005   1.385   0.373   2.763
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.387   0.374   2.766
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.766
   51        1.005   1.388   0.375   2.767
   52        1.005   1.387   0.374   2.766
   53        1.005   1.387   0.374   2.766
   54        1.005   1.384   0.373   2.761
   55        1.005   1.385   0.373   2.763
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.387   0.374   2.766
   59        1.005   1.387   0.374   2.766
   60        1.005   1.385   0.373   2.764
   61        1.005   1.387   0.374   2.767
   62        1.005   1.386   0.374   2.765
   63        1.005   1.385   0.373   2.763
   64        1.005   1.386   0.374   2.764
   65        1.005   1.385   0.373   2.763
   66        1.005   1.385   0.374   2.764
   67        1.005   1.386   0.374   2.764
   68        1.005   1.386   0.374   2.764
   69        1.005   1.386   0.374   2.764
   70        1.005   1.386   0.374   2.764
   71        1.005   1.385   0.374   2.764
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.766
   74        1.005   1.385   0.373   2.763
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.388   0.375   2.769
   78        1.005   1.387   0.374   2.766
   79        1.005   1.385   0.373   2.763
   80        1.005   1.385   0.373   2.763
   81        1.005   1.386   0.374   2.765
   82        1.005   1.384   0.373   2.762
   83        1.005   1.388   0.375   2.768
   84        1.005   1.387   0.374   2.766
   85        1.005   1.385   0.373   2.763
   86        1.005   1.385   0.374   2.764
   87        1.005   1.388   0.375   2.768
   88        1.005   1.386   0.374   2.765
   89        1.005   1.387   0.374   2.767
   90        1.005   1.386   0.374   2.766
   91        1.005   1.385   0.373   2.763
   92        1.005   1.386   0.374   2.765
   93        1.005   1.385   0.374   2.764
   94        1.005   1.387   0.374   2.766
   95        1.006   1.389   0.375   2.770
   96        1.005   1.385   0.373   2.763
   97        1.005   1.387   0.374   2.767
   98        1.005   1.386   0.374   2.766
   99        1.005   1.388   0.375   2.767
  100        1.005   1.386   0.374   2.765
  101        1.005   1.388   0.375   2.767
  102        1.005   1.387   0.374   2.767
  103        1.005   1.386   0.374   2.764
  104        1.005   1.385   0.373   2.763
  105        1.005   1.385   0.374   2.764
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.766
  108        1.005   1.386   0.374   2.765
  109        1.005   1.387   0.374   2.766
  110        1.005   1.387   0.374   2.766
  111        1.005   1.388   0.375   2.768
  112        1.005   1.385   0.374   2.764
  113        1.005   1.386   0.374   2.765
  114        1.005   1.387   0.374   2.766
  115        1.005   1.386   0.374   2.765
  116        1.005   1.385   0.373   2.763
  117        1.005   1.388   0.375   2.767
  118        1.005   1.387   0.374   2.766
  119        1.005   1.385   0.373   2.763
  120        1.005   1.387   0.374   2.766
  121        1.005   1.386   0.374   2.765
  122        1.005   1.387   0.374   2.766
  123        1.005   1.385   0.374   2.764
  124        1.005   1.386   0.374   2.764
  125        1.005   1.386   0.374   2.765
  126        1.005   1.385   0.374   2.764
  127        1.005   1.385   0.373   2.763
  128        1.005   1.386   0.374   2.764
  129        1.005   1.387   0.374   2.766
  130        1.005   1.387   0.374   2.767
  131        1.005   1.385   0.374   2.764
  132        1.005   1.387   0.374   2.766
  133        1.005   1.387   0.374   2.767
  134        1.005   1.386   0.374   2.764
  135        1.005   1.387   0.375   2.767
  136        1.005   1.386   0.374   2.764
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.385   0.373   2.763
  142        1.005   1.386   0.374   2.766
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.387   0.374   2.766
  146        1.005   1.385   0.373   2.763
  147        1.005   1.386   0.374   2.764
  148        1.005   1.386   0.374   2.766
  149        1.005   1.386   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.450   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.691
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.689
  164        1.239   2.451   0.000   3.690
  165        1.239   2.450   0.000   3.690
  166        1.239   2.450   0.000   3.689
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.689
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.689
  173        1.239   2.450   0.000   3.689
  174        1.239   2.450   0.000   3.689
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.690
  178        1.239   2.450   0.000   3.689
  179        1.239   2.450   0.000   3.689
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.689
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.689
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.689
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.689
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.450   0.000   3.689
  199        1.239   2.450   0.000   3.689
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.689
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.450   0.000   3.689
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.691
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.450   0.000   3.689
  227        1.239   2.450   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.691
  238        1.239   2.450   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.450   0.000   3.689
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.689
  247        1.239   2.450   0.000   3.689
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.450   0.000   3.689
  256        1.239   2.450   0.000   3.689
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.689
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.449   0.000   3.689
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.689
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.691
  287        1.239   2.451   0.000   3.690
  288        1.239   2.450   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.450   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.450   0.000   3.689
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.494  56.090 968.234



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6       -0.000   0.000  -0.000   0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000  -0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28        0.000   0.000  -0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000   0.000  -0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000  -0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000  -0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66       -0.000  -0.000   0.000   0.000
   67        0.000   0.000  -0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000   0.000  -0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000   0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
  108        0.000  -0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000   0.000  -0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000  -0.000  -0.000   0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138       -0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000  -0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000  -0.000  -0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000   0.000   0.000   0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1273: real time      0.1278
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.7859: real time      1.7963
    FORCOR:  cpu time      1.1784: real time      1.1814
    FORHAR:  cpu time      0.0711: real time      0.0713
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.33872884 eV

  energy  without entropy=    -1823.33872884  energy(sigma->0) =    -1823.33872884
 
 d Force = 0.1649740E-01[ 0.565E-02, 0.273E-01]  d Energy = 0.1689626E-01-0.399E-03
 d Force =-0.2264368E-01[-0.581E-01, 0.129E-01]  d Ewald  =-0.2265189E-01 0.821E-05


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


    POTLOK:  cpu time      1.1448: real time      1.1483


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.061622    0.025067
  FORCE total and by dimension    0.434179    0.058695
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.016896  1 .order   -0.016497   -0.027340   -0.005655
  (g-gl).g = 0.215E-01      g.g   = 0.215E-01  gl.gl    = 0.376E-01
 g(Force)  = 0.215E-01   g(Stress)= 0.000E+00 ortho     =-0.191E-03
 gamma     =   0.57183
 trial     =   1.28105
 opt step  =   1.61511  (harmonic =   1.61511) maximal distance =0.00697762
 next E    = -1823.339067   (d E  =  -0.01723)


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


    WAVPRE:  cpu time      0.0664: real time      0.1086
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135735.12 KBytes
  max/ min on nodes  :       7003.74       4282.40

    ORTHCH:  cpu time      0.7095: real time      0.7137
     LOOP+:  cpu time     34.1414: real time     34.4373


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1417: real time      0.1427
    SETDIJ:  cpu time      0.9973: real time      1.0000
     EDDAV:  cpu time      6.5230: real time      6.5669
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1742: real time      0.1748
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.8402: real time      7.8885

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.4949478E-04  (-0.5294806E-01)
 number of electron    1199.9999746 magnetization       0.0000000
 augmentation part      -31.6722194 magnetization      -0.0000069

  free energy =  -0.182333877576E+04  energy without entropy=  -0.182333877576E+04


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1621: real time      0.1639
    SETDIJ:  cpu time      0.9971: real time      0.9995
    EDDIAG:  cpu time      0.8615: real time      0.8661
  RMM-DIIS:  cpu time      3.4290: real time      3.4513
    ORTHCH:  cpu time      0.1554: real time      0.1562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1329: real time      0.1335
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7416: real time      5.7742

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7013063E-03  (-0.8621284E-03)
 number of electron    1199.9999746 magnetization       0.0000000
 augmentation part      -31.6722588 magnetization      -0.0000058

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9845
  0.9845

  free energy =  -0.182333947707E+04  energy without entropy=  -0.182333947707E+04


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1427: real time      0.1649
    SETDIJ:  cpu time      0.9904: real time      0.9928
    EDDIAG:  cpu time      0.7283: real time      0.7327
  RMM-DIIS:  cpu time      2.9949: real time      3.0159
    ORTHCH:  cpu time      0.1553: real time      0.1563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.0127: real time      5.0637

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.7754345E-04  (-0.1278849E-03)
 number of electron    1199.9999746 magnetization       0.0000000
 augmentation part      -31.6722588 magnetization      -0.0000058

  free energy =  -0.182333955461E+04  energy without entropy=  -0.182333955461E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.385   0.374   2.764
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.385   0.373   2.763
    5        1.005   1.386   0.374   2.765
    6        1.005   1.385   0.374   2.764
    7        1.005   1.387   0.374   2.767
    8        1.005   1.386   0.374   2.765
    9        1.005   1.387   0.374   2.766
   10        1.005   1.384   0.373   2.761
   11        1.005   1.388   0.375   2.767
   12        1.005   1.388   0.375   2.769
   13        1.005   1.384   0.373   2.762
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.766
   16        1.005   1.388   0.375   2.769
   17        1.005   1.388   0.375   2.768
   18        1.005   1.386   0.374   2.764
   19        1.005   1.386   0.374   2.765
   20        1.005   1.388   0.375   2.768
   21        1.005   1.387   0.375   2.767
   22        1.005   1.385   0.374   2.763
   23        1.005   1.386   0.374   2.765
   24        1.005   1.385   0.373   2.763
   25        1.005   1.387   0.375   2.767
   26        1.005   1.385   0.373   2.763
   27        1.005   1.385   0.373   2.764
   28        1.005   1.385   0.373   2.763
   29        1.005   1.385   0.373   2.763
   30        1.005   1.386   0.374   2.765
   31        1.005   1.385   0.373   2.763
   32        1.005   1.385   0.374   2.764
   33        1.005   1.386   0.374   2.765
   34        1.005   1.388   0.375   2.768
   35        1.005   1.386   0.374   2.765
   36        1.005   1.385   0.374   2.764
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.388   0.375   2.768
   40        1.005   1.386   0.374   2.766
   41        1.005   1.385   0.374   2.764
   42        1.005   1.387   0.374   2.766
   43        1.005   1.386   0.374   2.764
   44        1.005   1.385   0.373   2.762
   45        1.005   1.386   0.374   2.764
   46        1.005   1.386   0.374   2.765
   47        1.005   1.387   0.374   2.767
   48        1.005   1.385   0.373   2.764
   49        1.005   1.386   0.374   2.765
   50        1.005   1.387   0.374   2.766
   51        1.005   1.388   0.375   2.768
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.383   0.373   2.760
   55        1.005   1.385   0.374   2.764
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.387   0.374   2.766
   59        1.005   1.387   0.374   2.766
   60        1.005   1.384   0.373   2.762
   61        1.005   1.387   0.374   2.766
   62        1.005   1.386   0.374   2.765
   63        1.005   1.385   0.373   2.763
   64        1.005   1.385   0.373   2.764
   65        1.005   1.385   0.373   2.763
   66        1.005   1.384   0.373   2.762
   67        1.005   1.385   0.374   2.764
   68        1.005   1.385   0.374   2.764
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.385   0.373   2.764
   72        1.005   1.385   0.373   2.763
   73        1.005   1.386   0.374   2.765
   74        1.005   1.384   0.373   2.761
   75        1.005   1.387   0.375   2.767
   76        1.005   1.386   0.374   2.765
   77        1.005   1.389   0.375   2.769
   78        1.005   1.386   0.374   2.766
   79        1.005   1.385   0.373   2.763
   80        1.005   1.385   0.374   2.764
   81        1.005   1.387   0.374   2.766
   82        1.005   1.384   0.373   2.762
   83        1.005   1.388   0.375   2.768
   84        1.005   1.387   0.374   2.766
   85        1.005   1.385   0.374   2.764
   86        1.005   1.386   0.374   2.764
   87        1.005   1.388   0.375   2.768
   88        1.005   1.386   0.374   2.765
   89        1.005   1.387   0.374   2.767
   90        1.005   1.386   0.374   2.765
   91        1.005   1.385   0.373   2.763
   92        1.005   1.386   0.374   2.765
   93        1.005   1.385   0.374   2.763
   94        1.005   1.387   0.375   2.767
   95        1.006   1.389   0.375   2.770
   96        1.005   1.386   0.374   2.764
   97        1.005   1.387   0.374   2.767
   98        1.005   1.387   0.374   2.767
   99        1.005   1.388   0.375   2.768
  100        1.005   1.386   0.374   2.765
  101        1.005   1.387   0.374   2.766
  102        1.005   1.387   0.374   2.767
  103        1.005   1.386   0.374   2.764
  104        1.005   1.384   0.373   2.762
  105        1.005   1.385   0.373   2.763
  106        1.005   1.386   0.374   2.766
  107        1.005   1.386   0.374   2.765
  108        1.005   1.385   0.374   2.764
  109        1.005   1.387   0.374   2.766
  110        1.005   1.387   0.374   2.766
  111        1.005   1.388   0.375   2.769
  112        1.005   1.385   0.373   2.763
  113        1.005   1.386   0.374   2.765
  114        1.005   1.388   0.375   2.768
  115        1.005   1.385   0.374   2.764
  116        1.005   1.386   0.374   2.765
  117        1.005   1.388   0.375   2.768
  118        1.005   1.387   0.374   2.766
  119        1.005   1.385   0.373   2.763
  120        1.005   1.386   0.374   2.765
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.374   2.766
  123        1.005   1.386   0.374   2.764
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.766
  126        1.005   1.385   0.373   2.763
  127        1.005   1.386   0.374   2.764
  128        1.005   1.386   0.374   2.765
  129        1.005   1.387   0.374   2.766
  130        1.005   1.386   0.374   2.766
  131        1.005   1.385   0.373   2.763
  132        1.005   1.387   0.374   2.766
  133        1.005   1.387   0.374   2.766
  134        1.005   1.385   0.373   2.763
  135        1.005   1.388   0.375   2.768
  136        1.005   1.385   0.373   2.763
  137        1.005   1.386   0.374   2.765
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.764
  141        1.005   1.384   0.373   2.762
  142        1.005   1.387   0.374   2.766
  143        1.005   1.386   0.374   2.766
  144        1.005   1.386   0.374   2.764
  145        1.005   1.387   0.375   2.767
  146        1.005   1.385   0.373   2.763
  147        1.005   1.385   0.373   2.764
  148        1.005   1.386   0.374   2.765
  149        1.005   1.387   0.375   2.767
  150        1.005   1.385   0.374   2.764
  151        1.239   2.450   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.691
  160        1.239   2.450   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.450   0.000   3.690
  165        1.239   2.450   0.000   3.690
  166        1.239   2.450   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.691
  170        1.239   2.450   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.689
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.689
  175        1.239   2.451   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.451   0.000   3.691
  178        1.239   2.450   0.000   3.689
  179        1.239   2.450   0.000   3.689
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.689
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.689
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.450   0.000   3.689
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.689
  192        1.239   2.450   0.000   3.689
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.689
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.689
  205        1.239   2.451   0.000   3.691
  206        1.239   2.451   0.000   3.690
  207        1.239   2.450   0.000   3.689
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.689
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.691
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.450   0.000   3.689
  227        1.239   2.450   0.000   3.689
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.451   0.000   3.691
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.689
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.689
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.691
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.689
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.689
  256        1.239   2.450   0.000   3.689
  257        1.239   2.450   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.450   0.000   3.689
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.689
  265        1.239   2.450   0.000   3.689
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.689
  276        1.239   2.450   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.691
  287        1.239   2.451   0.000   3.690
  288        1.239   2.450   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.450   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.450   0.000   3.689
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.649 575.496  56.091 968.235



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13       -0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16        0.000   0.000   0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18       -0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000  -0.000   0.000
   34        0.000   0.000  -0.000   0.000
   35       -0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000  -0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000   0.000
   76       -0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000   0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000  -0.000   0.000   0.000
  109       -0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000   0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000  -0.000   0.000
  136       -0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000   0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000  -0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219       -0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222       -0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000  -0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000  -0.000   0.000  -0.000
  262       -0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1308: real time      0.1313
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.7842: real time      1.7949
    FORCOR:  cpu time      1.1776: real time      1.1807
    FORHAR:  cpu time      0.0700: real time      0.0702
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.33955461 eV

  energy  without entropy=    -1823.33955461  energy(sigma->0) =    -1823.33955461
 
 d Force = 0.6817977E-03[-0.111E-03, 0.147E-02]  d Energy = 0.8257689E-03-0.144E-03
 d Force =-0.1757293E-01[-0.200E-01,-0.152E-01]  d Ewald  =-0.1757276E-01-0.169E-06


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


    POTLOK:  cpu time      1.1439: real time      1.1470


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.060822    0.029860
  FORCE total and by dimension    0.517185    0.056291
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5140: real time     10.8242
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135731.66 KBytes
  max/ min on nodes  :       7003.96       4281.06

    ORTHCH:  cpu time      0.7199: real time      0.7241
     LOOP+:  cpu time     34.2335: real time     34.7022


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1438: real time      0.1448
    SETDIJ:  cpu time      0.9914: real time      0.9938
     EDDAV:  cpu time      6.0334: real time      6.0800
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1352: real time      0.1358
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.3071: real time      7.3576

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2689032E-02  (-0.5044200E+00)
 number of electron    1199.9999741 magnetization       0.0000000
 augmentation part      -31.6720222 magnetization      -0.0000142

  free energy =  -0.182334216610E+04  energy without entropy=  -0.182334216610E+04


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1737: real time      0.1747
    SETDIJ:  cpu time      0.9977: real time      1.0001
    EDDIAG:  cpu time      0.7394: real time      0.7440
  RMM-DIIS:  cpu time      3.4220: real time      3.4444
    ORTHCH:  cpu time      0.1633: real time      0.1641
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1312: real time      0.1318
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6311: real time      5.6630

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6228512E-02  (-0.7953718E-02)
 number of electron    1199.9999741 magnetization       0.0000000
 augmentation part      -31.6716659 magnetization      -0.0000146

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9992
  0.9992

  free energy =  -0.182334839461E+04  energy without entropy=  -0.182334839461E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1487: real time      0.1637
    SETDIJ:  cpu time      0.9959: real time      0.9987
    EDDIAG:  cpu time      0.7384: real time      0.7429
  RMM-DIIS:  cpu time      3.8179: real time      3.8439
    ORTHCH:  cpu time      0.2064: real time      0.2074
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1483: real time      0.1489
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      6.0601: real time      6.1101

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.5593628E-03  (-0.1133685E-02)
 number of electron    1199.9999741 magnetization       0.0000000
 augmentation part      -31.6716255 magnetization      -0.0000037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2442
  1.2442  1.2442

  free energy =  -0.182334895397E+04  energy without entropy=  -0.182334895397E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1421: real time      0.1432
    SETDIJ:  cpu time      0.9901: real time      0.9927
    EDDIAG:  cpu time      0.7395: real time      0.7441
  RMM-DIIS:  cpu time      3.4374: real time      3.4594
    ORTHCH:  cpu time      0.1675: real time      0.1684
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1337: real time      0.1342
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6140: real time      5.6457

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2970746E-03  (-0.1574368E-03)
 number of electron    1199.9999741 magnetization       0.0000000
 augmentation part      -31.6721555 magnetization       0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4464
  2.2165  1.1957  0.9268

  free energy =  -0.182334865690E+04  energy without entropy=  -0.182334865690E+04


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1448: real time      0.1458
    SETDIJ:  cpu time      0.9969: real time      0.9994
    EDDIAG:  cpu time      0.7284: real time      0.7328
  RMM-DIIS:  cpu time      3.9880: real time      4.0143
    ORTHCH:  cpu time      0.1555: real time      0.1564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      6.0148: real time      6.0498

 eigenvalue-minimisations  :  2361
 total energy-change (2. order) :-0.3870446E-05  (-0.4667294E-04)
 number of electron    1199.9999741 magnetization       0.0000000
 augmentation part      -31.6721555 magnetization       0.0000011

  free energy =  -0.182334866077E+04  energy without entropy=  -0.182334866077E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.387   0.374   2.766
    5        1.005   1.385   0.373   2.763
    6        1.005   1.385   0.373   2.763
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.387   0.374   2.766
   10        1.005   1.385   0.373   2.763
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.385   0.374   2.764
   15        1.005   1.386   0.374   2.765
   16        1.005   1.387   0.374   2.766
   17        1.005   1.386   0.374   2.764
   18        1.005   1.386   0.374   2.765
   19        1.005   1.388   0.375   2.768
   20        1.005   1.387   0.374   2.767
   21        1.005   1.388   0.375   2.768
   22        1.005   1.387   0.374   2.766
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.766
   25        1.005   1.387   0.374   2.767
   26        1.005   1.387   0.374   2.766
   27        1.005   1.386   0.374   2.764
   28        1.005   1.386   0.374   2.764
   29        1.005   1.387   0.374   2.766
   30        1.005   1.385   0.374   2.764
   31        1.005   1.387   0.374   2.766
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.005   1.385   0.373   2.763
   35        1.005   1.386   0.374   2.765
   36        1.005   1.387   0.374   2.767
   37        1.005   1.389   0.375   2.769
   38        1.005   1.386   0.374   2.765
   39        1.005   1.387   0.375   2.767
   40        1.005   1.388   0.375   2.767
   41        1.005   1.386   0.374   2.765
   42        1.005   1.387   0.374   2.766
   43        1.005   1.384   0.373   2.762
   44        1.005   1.386   0.374   2.765
   45        1.005   1.385   0.374   2.764
   46        1.005   1.385   0.373   2.763
   47        1.005   1.385   0.374   2.764
   48        1.005   1.385   0.374   2.764
   49        1.005   1.387   0.374   2.767
   50        1.005   1.386   0.374   2.765
   51        1.005   1.385   0.374   2.764
   52        1.005   1.385   0.374   2.764
   53        1.005   1.386   0.374   2.764
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.387   0.374   2.767
   57        1.005   1.388   0.375   2.768
   58        1.005   1.386   0.374   2.764
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.764
   61        1.005   1.386   0.374   2.765
   62        1.005   1.387   0.374   2.766
   63        1.005   1.386   0.374   2.765
   64        1.005   1.385   0.373   2.763
   65        1.005   1.386   0.374   2.765
   66        1.005   1.385   0.373   2.763
   67        1.005   1.385   0.373   2.763
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.764
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.384   0.373   2.762
   73        1.005   1.385   0.373   2.763
   74        1.005   1.385   0.373   2.763
   75        1.005   1.387   0.374   2.767
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.765
   79        1.005   1.387   0.374   2.766
   80        1.005   1.387   0.374   2.766
   81        1.005   1.387   0.374   2.767
   82        1.005   1.385   0.374   2.764
   83        1.005   1.385   0.374   2.764
   84        1.005   1.387   0.374   2.766
   85        1.005   1.387   0.374   2.766
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.385   0.374   2.764
   89        1.005   1.385   0.373   2.763
   90        1.005   1.385   0.373   2.763
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.385   0.374   2.764
   94        1.005   1.388   0.375   2.768
   95        1.005   1.386   0.374   2.766
   96        1.005   1.389   0.375   2.769
   97        1.005   1.387   0.374   2.766
   98        1.005   1.389   0.375   2.770
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.765
  101        1.005   1.384   0.373   2.762
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.385   0.374   2.764
  105        1.005   1.385   0.374   2.764
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.384   0.373   2.762
  109        1.005   1.388   0.375   2.768
  110        1.005   1.387   0.374   2.766
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.387   0.374   2.766
  114        1.005   1.386   0.374   2.766
  115        1.005   1.385   0.374   2.764
  116        1.005   1.389   0.375   2.770
  117        1.005   1.386   0.374   2.765
  118        1.005   1.387   0.374   2.766
  119        1.005   1.386   0.374   2.764
  120        1.005   1.385   0.374   2.764
  121        1.005   1.387   0.375   2.767
  122        1.005   1.386   0.374   2.765
  123        1.005   1.387   0.374   2.766
  124        1.005   1.387   0.374   2.766
  125        1.005   1.386   0.374   2.764
  126        1.005   1.384   0.373   2.762
  127        1.005   1.387   0.374   2.767
  128        1.005   1.387   0.375   2.767
  129        1.005   1.386   0.374   2.766
  130        1.005   1.385   0.374   2.764
  131        1.005   1.385   0.374   2.764
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.385   0.373   2.763
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.764
  137        1.005   1.386   0.374   2.765
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.385   0.373   2.764
  141        1.005   1.386   0.374   2.765
  142        1.005   1.385   0.374   2.764
  143        1.005   1.386   0.374   2.764
  144        1.005   1.385   0.374   2.764
  145        1.005   1.387   0.374   2.766
  146        1.005   1.386   0.374   2.765
  147        1.005   1.385   0.374   2.764
  148        1.005   1.386   0.374   2.765
  149        1.005   1.387   0.374   2.766
  150        1.005   1.384   0.373   2.762
  151        1.239   2.450   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.450   0.000   3.690
  165        1.239   2.450   0.000   3.689
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.691
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.689
  177        1.239   2.451   0.000   3.690
  178        1.239   2.450   0.000   3.689
  179        1.239   2.450   0.000   3.689
  180        1.239   2.450   0.000   3.689
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.691
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.689
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.450   0.000   3.689
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.690
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.689
  223        1.239   2.450   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.450   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.691
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.689
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.689
  256        1.239   2.450   0.000   3.689
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.689
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.689
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.689
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.689
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.689
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.689
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.450   0.000   3.689
  283        1.239   2.450   0.000   3.689
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.450   0.000   3.689
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.689
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.649 575.497  56.091 968.237



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000  -0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63       -0.000  -0.000   0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000   0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000  -0.000  -0.000  -0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000  -0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000  -0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99       -0.000   0.000   0.000  -0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000  -0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1280: real time      0.1286
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      2.5211: real time      2.5335
    FORCOR:  cpu time      1.1791: real time      1.1822
    FORHAR:  cpu time      0.0967: real time      0.0970
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.34866077 eV

  energy  without entropy=    -1823.34866077  energy(sigma->0) =    -1823.34866077
 
 d Force = 0.8828982E-02[ 0.539E-03, 0.171E-01]  d Energy = 0.9106159E-02-0.277E-03
 d Force =-0.3915088E-01[-0.637E-01,-0.146E-01]  d Ewald  =-0.3915414E-01 0.326E-05


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


    POTLOK:  cpu time      1.1396: real time      1.1429


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.058858    0.022492
  FORCE total and by dimension    0.389570    0.056171
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.009106  1 .order   -0.008829   -0.017119   -0.000539
  (g-gl).g = 0.131E-01      g.g   = 0.129E-01  gl.gl    = 0.215E-01
 g(Force)  = 0.129E-01   g(Stress)= 0.000E+00 ortho     =-0.332E-03
 gamma     =   0.61075
 trial     =   1.34786
 opt step  =   1.39165  (harmonic =   1.39165) maximal distance =0.00600697
 next E    = -1823.348392   (d E  =  -0.00884)


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


    WAVPRE:  cpu time      0.0613: real time      0.1029
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135731.64 KBytes
  max/ min on nodes  :       7003.80       4281.19

    ORTHCH:  cpu time      0.7055: real time      0.7097
     LOOP+:  cpu time     36.5583: real time     36.8278


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1416: real time      0.1428
    SETDIJ:  cpu time      0.9987: real time      1.0013
     EDDAV:  cpu time      6.7236: real time      6.7692
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1354: real time      0.1359
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.0032: real time      8.0531

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1224641E-04  (-0.5634333E-03)
 number of electron    1199.9999741 magnetization       0.0000000
 augmentation part      -31.6721127 magnetization      -0.0000011

  free energy =  -0.182334866914E+04  energy without entropy=  -0.182334866914E+04


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1752: real time      0.1949
    SETDIJ:  cpu time      0.9965: real time      0.9989
    EDDIAG:  cpu time      0.7377: real time      0.7419
  RMM-DIIS:  cpu time      2.2092: real time      2.2237
    ORTHCH:  cpu time      0.1614: real time      0.1623
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.2805: real time      4.3222

 eigenvalue-minimisations  :  2044
 total energy-change (2. order) :-0.1335405E-04  (-0.1452641E-04)
 number of electron    1199.9999741 magnetization       0.0000000
 augmentation part      -31.6721127 magnetization      -0.0000011

  free energy =  -0.182334868250E+04  energy without entropy=  -0.182334868250E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.387   0.374   2.766
    5        1.005   1.385   0.373   2.763
    6        1.005   1.385   0.373   2.763
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.387   0.374   2.766
   10        1.005   1.385   0.374   2.764
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.385   0.374   2.764
   15        1.005   1.386   0.374   2.765
   16        1.005   1.386   0.374   2.766
   17        1.005   1.386   0.374   2.764
   18        1.005   1.386   0.374   2.765
   19        1.005   1.388   0.375   2.769
   20        1.005   1.387   0.374   2.767
   21        1.005   1.388   0.375   2.768
   22        1.005   1.387   0.374   2.766
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.766
   25        1.005   1.387   0.374   2.767
   26        1.005   1.387   0.374   2.766
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.764
   29        1.005   1.387   0.374   2.766
   30        1.005   1.385   0.374   2.764
   31        1.005   1.387   0.374   2.766
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.005   1.385   0.373   2.763
   35        1.005   1.386   0.374   2.765
   36        1.005   1.387   0.374   2.767
   37        1.005   1.389   0.375   2.769
   38        1.005   1.386   0.374   2.765
   39        1.005   1.387   0.375   2.767
   40        1.005   1.388   0.375   2.767
   41        1.005   1.386   0.374   2.765
   42        1.005   1.387   0.374   2.766
   43        1.005   1.384   0.373   2.762
   44        1.005   1.386   0.374   2.765
   45        1.005   1.385   0.374   2.764
   46        1.005   1.385   0.373   2.763
   47        1.005   1.385   0.374   2.764
   48        1.005   1.385   0.374   2.764
   49        1.005   1.387   0.374   2.767
   50        1.005   1.386   0.374   2.765
   51        1.005   1.385   0.373   2.764
   52        1.005   1.385   0.374   2.764
   53        1.005   1.386   0.374   2.764
   54        1.005   1.386   0.374   2.765
   55        1.005   1.386   0.374   2.765
   56        1.005   1.387   0.374   2.767
   57        1.005   1.388   0.375   2.768
   58        1.005   1.386   0.374   2.764
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.764
   61        1.005   1.386   0.374   2.765
   62        1.005   1.387   0.374   2.766
   63        1.005   1.386   0.374   2.765
   64        1.005   1.385   0.373   2.763
   65        1.005   1.386   0.374   2.765
   66        1.005   1.385   0.373   2.763
   67        1.005   1.385   0.373   2.763
   68        1.005   1.386   0.374   2.766
   69        1.005   1.386   0.374   2.764
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.384   0.373   2.762
   73        1.005   1.385   0.373   2.763
   74        1.005   1.385   0.374   2.764
   75        1.005   1.387   0.374   2.767
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.764
   78        1.005   1.386   0.374   2.765
   79        1.005   1.387   0.374   2.766
   80        1.005   1.387   0.374   2.766
   81        1.005   1.387   0.374   2.767
   82        1.005   1.385   0.374   2.764
   83        1.005   1.385   0.373   2.764
   84        1.005   1.387   0.374   2.766
   85        1.005   1.387   0.374   2.766
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.385   0.374   2.764
   89        1.005   1.385   0.373   2.763
   90        1.005   1.384   0.373   2.762
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.385   0.374   2.764
   94        1.005   1.388   0.375   2.768
   95        1.005   1.386   0.374   2.766
   96        1.005   1.389   0.375   2.769
   97        1.005   1.387   0.374   2.766
   98        1.005   1.389   0.375   2.770
   99        1.005   1.387   0.374   2.766
  100        1.005   1.386   0.374   2.765
  101        1.005   1.384   0.373   2.762
  102        1.005   1.386   0.374   2.765
  103        1.005   1.386   0.374   2.765
  104        1.005   1.385   0.374   2.764
  105        1.005   1.385   0.374   2.764
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.384   0.373   2.762
  109        1.005   1.388   0.375   2.768
  110        1.005   1.387   0.374   2.766
  111        1.005   1.386   0.374   2.765
  112        1.005   1.386   0.374   2.765
  113        1.005   1.387   0.374   2.766
  114        1.005   1.386   0.374   2.766
  115        1.005   1.385   0.374   2.764
  116        1.005   1.389   0.375   2.770
  117        1.005   1.386   0.374   2.765
  118        1.005   1.387   0.374   2.766
  119        1.005   1.386   0.374   2.764
  120        1.005   1.385   0.374   2.764
  121        1.005   1.387   0.375   2.767
  122        1.005   1.386   0.374   2.765
  123        1.005   1.387   0.374   2.767
  124        1.005   1.387   0.374   2.767
  125        1.005   1.386   0.374   2.764
  126        1.005   1.384   0.373   2.762
  127        1.005   1.387   0.374   2.767
  128        1.005   1.387   0.375   2.767
  129        1.005   1.386   0.374   2.766
  130        1.005   1.385   0.374   2.764
  131        1.005   1.385   0.374   2.764
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.385   0.373   2.763
  135        1.005   1.386   0.374   2.764
  136        1.005   1.386   0.374   2.764
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.764
  140        1.005   1.385   0.373   2.764
  141        1.005   1.386   0.374   2.765
  142        1.005   1.385   0.374   2.764
  143        1.005   1.386   0.374   2.764
  144        1.005   1.385   0.374   2.764
  145        1.005   1.387   0.374   2.766
  146        1.005   1.386   0.374   2.765
  147        1.005   1.385   0.374   2.764
  148        1.005   1.386   0.374   2.765
  149        1.005   1.387   0.374   2.766
  150        1.005   1.384   0.373   2.762
  151        1.239   2.450   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.450   0.000   3.690
  165        1.239   2.450   0.000   3.689
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.452   0.000   3.691
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.691
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.689
  177        1.239   2.451   0.000   3.690
  178        1.239   2.450   0.000   3.689
  179        1.239   2.450   0.000   3.689
  180        1.239   2.450   0.000   3.689
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.452   0.000   3.691
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.691
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.450   0.000   3.689
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.689
  206        1.239   2.451   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.450   0.000   3.689
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.450   0.000   3.689
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.689
  223        1.239   2.450   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.690
  244        1.239   2.450   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.452   0.000   3.691
  247        1.239   2.451   0.000   3.691
  248        1.239   2.450   0.000   3.689
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.689
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.450   0.000   3.689
  256        1.239   2.450   0.000   3.689
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.689
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.450   0.000   3.690
  263        1.239   2.450   0.000   3.689
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.689
  267        1.239   2.451   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.689
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.689
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.689
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.450   0.000   3.689
  283        1.239   2.450   0.000   3.689
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.450   0.000   3.689
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.689
  292        1.239   2.450   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.689
--------------------------------------------------
tot        336.649 575.497  56.091 968.237



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000  -0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000   0.000  -0.000
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000   0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000   0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000  -0.000  -0.000
   58       -0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000  -0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000  -0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000   0.000  -0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000   0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000   0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000  -0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123       -0.000   0.000  -0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000  -0.000  -0.000
  147       -0.000  -0.000  -0.000  -0.000
  148       -0.000  -0.000  -0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000  -0.000   0.000   0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000  -0.000   0.000  -0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000  -0.000   0.000  -0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1285: real time      0.1290
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.8070: real time      1.8171
    FORCOR:  cpu time      1.0466: real time      1.5833
    FORHAR:  cpu time      0.0738: real time      0.0740
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.34868250 eV

  energy  without entropy=    -1823.34868250  energy(sigma->0) =    -1823.34868250
 
 d Force = 0.6892727E-05[-0.371E-05, 0.175E-04]  d Energy = 0.2173002E-04-0.148E-04
 d Force =-0.2094529E-02[-0.212E-02,-0.207E-02]  d Ewald  =-0.2093928E-02-0.601E-06


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


    POTLOK:  cpu time      1.1890: real time      1.1926


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.061061    0.023251
  FORCE total and by dimension    0.402712    0.058550
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0607: real time      0.0979
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135722.68 KBytes
  max/ min on nodes  :       7001.87       4280.39

    ORTHCH:  cpu time      0.7199: real time      0.7241
     LOOP+:  cpu time     17.4071: real time     18.0963


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1411: real time      0.1421
    SETDIJ:  cpu time      0.9908: real time      0.9932
     EDDAV:  cpu time      6.1997: real time      6.2470
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1353: real time      0.1358
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.4711: real time      7.5222

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2378511E-02  (-0.3249410E+00)
 number of electron    1199.9999738 magnetization       0.0000000
 augmentation part      -31.6719164 magnetization       0.0000012

  free energy =  -0.182335104765E+04  energy without entropy=  -0.182335104765E+04


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1428: real time      0.1437
    SETDIJ:  cpu time      0.9939: real time      0.9962
    EDDIAG:  cpu time      0.7446: real time      0.7488
  RMM-DIIS:  cpu time      3.4951: real time      3.5176
    ORTHCH:  cpu time      0.1644: real time      0.1655
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1316: real time      0.1321
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6764: real time      5.7079

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3932067E-02  (-0.4970429E-02)
 number of electron    1199.9999738 magnetization       0.0000000
 augmentation part      -31.6717237 magnetization       0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9841
  0.9841

  free energy =  -0.182335497972E+04  energy without entropy=  -0.182335497972E+04


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1629: real time      0.1639
    SETDIJ:  cpu time      0.9914: real time      0.9938
    EDDIAG:  cpu time      0.7275: real time      0.7324
  RMM-DIIS:  cpu time      3.6119: real time      3.6354
    ORTHCH:  cpu time      0.1610: real time      0.1619
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1310: real time      0.1317
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7896: real time      5.8230

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.3937256E-03  (-0.7123952E-03)
 number of electron    1199.9999738 magnetization       0.0000000
 augmentation part      -31.6716993 magnetization       0.0000004

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2058
  1.2058  1.2058

  free energy =  -0.182335537345E+04  energy without entropy=  -0.182335537345E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1442: real time      0.1785
    SETDIJ:  cpu time      0.9942: real time      0.9966
    EDDIAG:  cpu time      0.7364: real time      0.7407
  RMM-DIIS:  cpu time      2.9867: real time      3.0058
    ORTHCH:  cpu time      0.1563: real time      0.1572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0186: real time      5.0796

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.1770763E-03  (-0.9604881E-04)
 number of electron    1199.9999738 magnetization       0.0000000
 augmentation part      -31.6716993 magnetization       0.0000004

  free energy =  -0.182335519637E+04  energy without entropy=  -0.182335519637E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.385   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.385   0.374   2.764
   10        1.005   1.386   0.374   2.765
   11        1.005   1.385   0.374   2.764
   12        1.005   1.385   0.374   2.764
   13        1.005   1.387   0.374   2.767
   14        1.005   1.385   0.374   2.764
   15        1.005   1.386   0.374   2.764
   16        1.005   1.386   0.374   2.764
   17        1.005   1.386   0.374   2.765
   18        1.005   1.388   0.375   2.768
   19        1.006   1.389   0.375   2.770
   20        1.005   1.386   0.374   2.765
   21        1.005   1.387   0.374   2.766
   22        1.005   1.388   0.375   2.768
   23        1.005   1.386   0.374   2.765
   24        1.005   1.388   0.375   2.768
   25        1.005   1.385   0.373   2.763
   26        1.005   1.386   0.374   2.766
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.387   0.374   2.766
   30        1.005   1.386   0.374   2.764
   31        1.005   1.387   0.374   2.766
   32        1.005   1.388   0.375   2.767
   33        1.005   1.386   0.374   2.766
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.766
   36        1.005   1.388   0.375   2.769
   37        1.006   1.389   0.375   2.770
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.764
   40        1.005   1.387   0.374   2.767
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.764
   43        1.005   1.385   0.374   2.763
   44        1.005   1.386   0.374   2.765
   45        1.005   1.385   0.373   2.763
   46        1.005   1.386   0.374   2.764
   47        1.005   1.386   0.374   2.764
   48        1.005   1.385   0.374   2.764
   49        1.005   1.387   0.374   2.766
   50        1.005   1.386   0.374   2.765
   51        1.005   1.385   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.387   0.374   2.767
   55        1.005   1.387   0.374   2.766
   56        1.005   1.386   0.374   2.765
   57        1.005   1.387   0.374   2.766
   58        1.005   1.385   0.374   2.764
   59        1.005   1.386   0.374   2.764
   60        1.005   1.386   0.374   2.765
   61        1.005   1.385   0.373   2.763
   62        1.005   1.386   0.374   2.764
   63        1.005   1.386   0.374   2.766
   64        1.005   1.386   0.374   2.764
   65        1.005   1.387   0.374   2.767
   66        1.005   1.385   0.374   2.764
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.764
   71        1.005   1.386   0.374   2.765
   72        1.005   1.385   0.373   2.763
   73        1.005   1.384   0.373   2.762
   74        1.005   1.387   0.374   2.767
   75        1.005   1.386   0.374   2.765
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.764
   79        1.005   1.387   0.374   2.766
   80        1.005   1.387   0.374   2.767
   81        1.005   1.387   0.375   2.767
   82        1.005   1.386   0.374   2.766
   83        1.005   1.386   0.374   2.764
   84        1.005   1.386   0.374   2.765
   85        1.005   1.387   0.374   2.766
   86        1.005   1.386   0.374   2.765
   87        1.005   1.385   0.374   2.764
   88        1.005   1.386   0.374   2.765
   89        1.005   1.385   0.373   2.763
   90        1.005   1.385   0.373   2.763
   91        1.005   1.387   0.374   2.766
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.387   0.374   2.766
   95        1.005   1.387   0.374   2.766
   96        1.005   1.389   0.375   2.769
   97        1.005   1.387   0.374   2.766
   98        1.005   1.388   0.375   2.768
   99        1.005   1.387   0.374   2.767
  100        1.005   1.386   0.374   2.765
  101        1.005   1.385   0.373   2.763
  102        1.005   1.386   0.374   2.765
  103        1.005   1.385   0.374   2.764
  104        1.005   1.386   0.374   2.765
  105        1.005   1.385   0.373   2.763
  106        1.005   1.386   0.374   2.764
  107        1.005   1.386   0.374   2.765
  108        1.005   1.385   0.373   2.763
  109        1.005   1.387   0.374   2.767
  110        1.005   1.387   0.374   2.766
  111        1.005   1.386   0.374   2.765
  112        1.005   1.387   0.374   2.767
  113        1.005   1.387   0.374   2.766
  114        1.005   1.387   0.374   2.766
  115        1.005   1.387   0.374   2.766
  116        1.005   1.387   0.375   2.767
  117        1.005   1.386   0.374   2.765
  118        1.005   1.385   0.374   2.764
  119        1.005   1.386   0.374   2.764
  120        1.005   1.385   0.374   2.764
  121        1.005   1.385   0.374   2.764
  122        1.005   1.384   0.373   2.762
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.385   0.374   2.764
  127        1.005   1.387   0.374   2.767
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.764
  130        1.005   1.385   0.374   2.764
  131        1.005   1.387   0.374   2.766
  132        1.005   1.386   0.374   2.764
  133        1.005   1.385   0.373   2.763
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.764
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.764
  138        1.005   1.386   0.374   2.765
  139        1.005   1.385   0.373   2.763
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.764
  143        1.005   1.385   0.373   2.763
  144        1.005   1.386   0.374   2.764
  145        1.005   1.386   0.374   2.764
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.385   0.374   2.764
  149        1.005   1.385   0.373   2.763
  150        1.005   1.385   0.374   2.764
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.450   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.691
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.689
  177        1.239   2.450   0.000   3.690
  178        1.239   2.450   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.691
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.689
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.450   0.000   3.689
  221        1.239   2.450   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.450   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.690
  244        1.239   2.450   0.000   3.689
  245        1.239   2.451   0.000   3.690
  246        1.239   2.452   0.000   3.691
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.689
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.689
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.689
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.450   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.450   0.000   3.689
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.689
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.649 575.499  56.091 968.239



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000   0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66       -0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72       -0.000   0.000   0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000  -0.000   0.000  -0.000
  108        0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118       -0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120        0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000   0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1275: real time      0.1280
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.7847: real time      1.7955
    FORCOR:  cpu time      1.1831: real time      1.1863
    FORHAR:  cpu time      0.0709: real time      0.0711
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.35519637 eV

  energy  without entropy=    -1823.35519637  energy(sigma->0) =    -1823.35519637
 
 d Force = 0.6562633E-02[ 0.258E-02, 0.105E-01]  d Energy = 0.6513874E-02 0.488E-04
 d Force =-0.2437980E-01[-0.290E-01,-0.198E-01]  d Ewald  =-0.2437727E-01-0.253E-05


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


    POTLOK:  cpu time      1.1523: real time      1.1554


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.039294    0.017337
  FORCE total and by dimension    0.300279    0.030799
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.006514  1 .order   -0.006563   -0.010544   -0.002581
  (g-gl).g = 0.783E-02      g.g   = 0.782E-02  gl.gl    = 0.129E-01
 g(Force)  = 0.782E-02   g(Stress)= 0.000E+00 ortho     =-0.848E-04
 gamma     =   0.60647
 trial     =   1.35662
 opt step  =   1.79632  (harmonic =   1.79632) maximal distance =0.00587355
 next E    = -1823.355663   (d E  =  -0.00698)


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


    WAVPRE:  cpu time      0.0612: real time      0.1178
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135724.02 KBytes
  max/ min on nodes  :       7001.48       4279.87

    ORTHCH:  cpu time      0.7157: real time      0.7199
     LOOP+:  cpu time     29.1515: real time     29.4220


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1425: real time      0.1442
    SETDIJ:  cpu time      0.9890: real time      0.9913
     EDDAV:  cpu time      6.4211: real time      6.4718
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.1369: real time      0.1376
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.6930: real time      7.7483

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.3161383E-03  (-0.3337389E-01)
 number of electron    1199.9999737 magnetization       0.0000000
 augmentation part      -31.6721175 magnetization      -0.0000011

  free energy =  -0.182335505731E+04  energy without entropy=  -0.182335505731E+04


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1431: real time      0.1442
    SETDIJ:  cpu time      0.9936: real time      0.9959
    EDDIAG:  cpu time      0.7595: real time      0.7638
  RMM-DIIS:  cpu time      3.4641: real time      3.4866
    ORTHCH:  cpu time      0.1553: real time      0.1563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1305: real time      0.1310
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6501: real time      5.6820

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4095180E-03  (-0.5088412E-03)
 number of electron    1199.9999737 magnetization       0.0000000
 augmentation part      -31.6720452 magnetization      -0.0000001

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0034
  1.0034

  free energy =  -0.182335546683E+04  energy without entropy=  -0.182335546683E+04


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1439: real time      0.1631
    SETDIJ:  cpu time      0.9853: real time      0.9897
    EDDIAG:  cpu time      0.7337: real time      0.7386
  RMM-DIIS:  cpu time      2.8784: real time      2.8971
    ORTHCH:  cpu time      0.1551: real time      0.1560
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.8975: real time      4.9456

 eigenvalue-minimisations  :  2743
 total energy-change (2. order) :-0.5477364E-04  (-0.8114653E-04)
 number of electron    1199.9999737 magnetization       0.0000000
 augmentation part      -31.6720452 magnetization      -0.0000001

  free energy =  -0.182335552160E+04  energy without entropy=  -0.182335552160E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.765
    2        1.005   1.387   0.374   2.766
    3        1.005   1.387   0.374   2.767
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.385   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.385   0.373   2.763
   10        1.005   1.387   0.374   2.766
   11        1.005   1.385   0.374   2.764
   12        1.005   1.385   0.373   2.763
   13        1.005   1.387   0.375   2.767
   14        1.005   1.385   0.373   2.763
   15        1.005   1.386   0.374   2.764
   16        1.005   1.385   0.374   2.764
   17        1.005   1.386   0.374   2.765
   18        1.005   1.388   0.375   2.769
   19        1.006   1.389   0.375   2.770
   20        1.005   1.386   0.374   2.764
   21        1.005   1.386   0.374   2.765
   22        1.005   1.388   0.375   2.768
   23        1.005   1.386   0.374   2.765
   24        1.005   1.388   0.375   2.768
   25        1.005   1.384   0.373   2.761
   26        1.005   1.386   0.374   2.766
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.387   0.374   2.766
   30        1.005   1.386   0.374   2.764
   31        1.005   1.387   0.374   2.766
   32        1.005   1.388   0.375   2.768
   33        1.005   1.387   0.374   2.766
   34        1.005   1.386   0.374   2.766
   35        1.005   1.387   0.374   2.766
   36        1.005   1.389   0.375   2.769
   37        1.006   1.389   0.375   2.770
   38        1.005   1.386   0.374   2.765
   39        1.005   1.385   0.374   2.764
   40        1.005   1.387   0.374   2.766
   41        1.005   1.386   0.374   2.765
   42        1.005   1.385   0.374   2.764
   43        1.005   1.385   0.374   2.764
   44        1.005   1.386   0.374   2.765
   45        1.005   1.385   0.373   2.763
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.764
   48        1.005   1.385   0.374   2.764
   49        1.005   1.387   0.374   2.766
   50        1.005   1.386   0.374   2.765
   51        1.005   1.385   0.374   2.764
   52        1.005   1.387   0.374   2.766
   53        1.005   1.387   0.374   2.766
   54        1.005   1.387   0.375   2.767
   55        1.005   1.387   0.374   2.767
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.385   0.374   2.764
   59        1.005   1.385   0.374   2.764
   60        1.005   1.386   0.374   2.765
   61        1.005   1.385   0.373   2.763
   62        1.005   1.385   0.374   2.764
   63        1.005   1.387   0.374   2.766
   64        1.005   1.386   0.374   2.765
   65        1.005   1.387   0.375   2.767
   66        1.005   1.386   0.374   2.764
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.764
   69        1.005   1.386   0.374   2.765
   70        1.005   1.385   0.374   2.764
   71        1.005   1.386   0.374   2.765
   72        1.005   1.385   0.373   2.763
   73        1.005   1.384   0.373   2.762
   74        1.005   1.388   0.375   2.768
   75        1.005   1.386   0.374   2.765
   76        1.005   1.387   0.374   2.766
   77        1.005   1.386   0.374   2.765
   78        1.005   1.385   0.374   2.764
   79        1.005   1.387   0.374   2.766
   80        1.005   1.387   0.375   2.767
   81        1.005   1.388   0.375   2.767
   82        1.005   1.387   0.374   2.766
   83        1.005   1.386   0.374   2.764
   84        1.005   1.386   0.374   2.764
   85        1.005   1.387   0.374   2.766
   86        1.005   1.386   0.374   2.765
   87        1.005   1.385   0.373   2.763
   88        1.005   1.386   0.374   2.765
   89        1.005   1.385   0.373   2.763
   90        1.005   1.385   0.373   2.763
   91        1.005   1.387   0.374   2.766
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.765
   94        1.005   1.386   0.374   2.765
   95        1.005   1.387   0.374   2.766
   96        1.005   1.389   0.375   2.769
   97        1.005   1.387   0.374   2.767
   98        1.005   1.387   0.374   2.767
   99        1.005   1.388   0.375   2.767
  100        1.005   1.386   0.374   2.765
  101        1.005   1.385   0.373   2.763
  102        1.005   1.386   0.374   2.765
  103        1.005   1.385   0.373   2.763
  104        1.005   1.386   0.374   2.765
  105        1.005   1.385   0.373   2.763
  106        1.005   1.385   0.374   2.764
  107        1.005   1.386   0.374   2.765
  108        1.005   1.385   0.374   2.764
  109        1.005   1.387   0.374   2.766
  110        1.005   1.387   0.374   2.766
  111        1.005   1.386   0.374   2.764
  112        1.005   1.388   0.375   2.768
  113        1.005   1.387   0.374   2.766
  114        1.005   1.387   0.374   2.766
  115        1.005   1.387   0.374   2.767
  116        1.005   1.387   0.374   2.767
  117        1.005   1.386   0.374   2.766
  118        1.005   1.385   0.373   2.763
  119        1.005   1.386   0.374   2.764
  120        1.005   1.386   0.374   2.764
  121        1.005   1.385   0.373   2.763
  122        1.005   1.384   0.373   2.762
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.764
  127        1.005   1.387   0.374   2.767
  128        1.005   1.386   0.374   2.765
  129        1.005   1.385   0.374   2.764
  130        1.005   1.385   0.374   2.764
  131        1.005   1.387   0.374   2.767
  132        1.005   1.386   0.374   2.764
  133        1.005   1.384   0.373   2.762
  134        1.005   1.386   0.374   2.766
  135        1.005   1.385   0.374   2.764
  136        1.005   1.387   0.374   2.766
  137        1.005   1.385   0.374   2.764
  138        1.005   1.386   0.374   2.765
  139        1.005   1.385   0.373   2.763
  140        1.005   1.386   0.374   2.766
  141        1.005   1.386   0.374   2.764
  142        1.005   1.386   0.374   2.764
  143        1.005   1.385   0.373   2.763
  144        1.005   1.386   0.374   2.764
  145        1.005   1.385   0.374   2.764
  146        1.005   1.386   0.374   2.766
  147        1.005   1.386   0.374   2.765
  148        1.005   1.385   0.374   2.763
  149        1.005   1.384   0.373   2.762
  150        1.005   1.386   0.374   2.764
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.450   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.689
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.450   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.689
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.452   0.000   3.691
  173        1.239   2.451   0.000   3.690
  174        1.239   2.451   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.689
  177        1.239   2.450   0.000   3.689
  178        1.239   2.450   0.000   3.690
  179        1.239   2.450   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.450   0.000   3.689
  188        1.239   2.451   0.000   3.691
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.691
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.450   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.689
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.450   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.689
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.450   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.450   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.689
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.690
  244        1.239   2.450   0.000   3.689
  245        1.239   2.451   0.000   3.690
  246        1.239   2.452   0.000   3.691
  247        1.239   2.451   0.000   3.690
  248        1.239   2.450   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.689
  259        1.239   2.450   0.000   3.689
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.451   0.000   3.690
  263        1.239   2.450   0.000   3.690
  264        1.239   2.451   0.000   3.691
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.689
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.689
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.689
  282        1.239   2.450   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.450   0.000   3.689
  286        1.239   2.450   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.450   0.000   3.690
  289        1.239   2.450   0.000   3.689
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.689
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.649 575.499  56.091 968.239



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000  -0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000  -0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75        0.000  -0.000   0.000   0.000
   76       -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000   0.000
   89       -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000  -0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98        0.000  -0.000   0.000  -0.000
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000   0.000  -0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000   0.000   0.000
  110        0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000   0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000   0.000  -0.000   0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000   0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000  -0.000   0.000  -0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273        0.000   0.000   0.000   0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1301: real time      0.1306
    FORLOC:  cpu time      0.0572: real time      0.0585
    FORNL :  cpu time      1.7851: real time      1.7953
    FORCOR:  cpu time      1.1711: real time      1.1743
    FORHAR:  cpu time      0.0696: real time      0.0698
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.35552160 eV

  energy  without entropy=    -1823.35552160  energy(sigma->0) =    -1823.35552160
 
 d Force = 0.2923829E-03[-0.252E-03, 0.837E-03]  d Energy = 0.3252296E-03-0.328E-04
 d Force =-0.9879329E-02[-0.104E-01,-0.940E-02]  d Ewald  =-0.9878219E-02-0.111E-05


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


    POTLOK:  cpu time      1.1472: real time      1.1503


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.049935    0.022241
  FORCE total and by dimension    0.385233    0.041024
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.1045
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135721.84 KBytes
  max/ min on nodes  :       7001.27       4279.05

    ORTHCH:  cpu time      0.7065: real time      0.7107
     LOOP+:  cpu time     23.4089: real time     23.6378


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1414: real time      0.1425
    SETDIJ:  cpu time      0.9974: real time      0.9999
     EDDAV:  cpu time      5.9627: real time      6.0022
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1359: real time      0.1365
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2413: real time      7.2850

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1094415E-02  (-0.2927558E+00)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6718761 magnetization       0.0000032

  free energy =  -0.182335656124E+04  energy without entropy=  -0.182335656124E+04


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1637: real time      0.1646
    SETDIJ:  cpu time      0.9945: real time      0.9968
    EDDIAG:  cpu time      0.7400: real time      0.7443
  RMM-DIIS:  cpu time      3.4869: real time      3.5114
    ORTHCH:  cpu time      0.1550: real time      0.1559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1325: real time      0.1331
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6768: real time      5.7103

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3579974E-02  (-0.4480175E-02)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6716834 magnetization       0.0000037

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9903
  0.9903

  free energy =  -0.182336014122E+04  energy without entropy=  -0.182336014122E+04


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1425: real time      0.1434
    SETDIJ:  cpu time      0.9909: real time      1.0005
    EDDIAG:  cpu time      0.7293: real time      0.7335
  RMM-DIIS:  cpu time      3.6683: real time      3.6922
    ORTHCH:  cpu time      0.1549: real time      0.1557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1315: real time      0.1320
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8218: real time      5.8618

 eigenvalue-minimisations  :  3549
 total energy-change (2. order) :-0.3653422E-03  (-0.6529216E-03)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6716602 magnetization       0.0000014

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2147
  1.2147  1.2147

  free energy =  -0.182336050656E+04  energy without entropy=  -0.182336050656E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1421: real time      0.1432
    SETDIJ:  cpu time      0.9951: real time      0.9976
    EDDIAG:  cpu time      0.7299: real time      0.7342
  RMM-DIIS:  cpu time      2.8809: real time      2.9005
    ORTHCH:  cpu time      0.1555: real time      0.1564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.9041: real time      4.9325

 eigenvalue-minimisations  :  2783
 total energy-change (2. order) : 0.1625165E-03  (-0.8613648E-04)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6716602 magnetization       0.0000014

  free energy =  -0.182336034404E+04  energy without entropy=  -0.182336034404E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.387   0.374   2.766
    6        1.005   1.387   0.375   2.767
    7        1.005   1.386   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.384   0.373   2.762
   10        1.005   1.387   0.374   2.766
   11        1.005   1.386   0.374   2.765
   12        1.005   1.385   0.373   2.763
   13        1.005   1.387   0.374   2.766
   14        1.005   1.386   0.374   2.764
   15        1.005   1.386   0.374   2.765
   16        1.005   1.385   0.373   2.763
   17        1.005   1.386   0.374   2.765
   18        1.005   1.388   0.375   2.768
   19        1.005   1.387   0.374   2.766
   20        1.005   1.385   0.374   2.764
   21        1.005   1.386   0.374   2.764
   22        1.005   1.388   0.375   2.768
   23        1.005   1.387   0.374   2.766
   24        1.005   1.387   0.374   2.766
   25        1.005   1.384   0.373   2.762
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.764
   30        1.005   1.386   0.374   2.766
   31        1.005   1.386   0.374   2.766
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.005   1.387   0.374   2.766
   35        1.005   1.386   0.374   2.765
   36        1.005   1.388   0.375   2.767
   37        1.005   1.387   0.374   2.767
   38        1.005   1.386   0.374   2.765
   39        1.005   1.385   0.373   2.763
   40        1.005   1.386   0.374   2.766
   41        1.005   1.386   0.374   2.765
   42        1.005   1.385   0.374   2.764
   43        1.005   1.387   0.374   2.766
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.766
   46        1.005   1.387   0.374   2.767
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.387   0.374   2.766
   53        1.005   1.387   0.374   2.766
   54        1.005   1.387   0.374   2.766
   55        1.005   1.387   0.374   2.766
   56        1.005   1.385   0.374   2.764
   57        1.005   1.386   0.374   2.764
   58        1.005   1.386   0.374   2.765
   59        1.005   1.385   0.374   2.764
   60        1.005   1.386   0.374   2.766
   61        1.005   1.385   0.374   2.764
   62        1.005   1.385   0.373   2.763
   63        1.005   1.387   0.374   2.766
   64        1.005   1.387   0.374   2.766
   65        1.005   1.387   0.374   2.766
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.385   0.374   2.764
   69        1.005   1.386   0.374   2.764
   70        1.005   1.385   0.374   2.764
   71        1.005   1.386   0.374   2.764
   72        1.005   1.386   0.374   2.765
   73        1.005   1.386   0.374   2.765
   74        1.005   1.387   0.375   2.767
   75        1.005   1.386   0.374   2.764
   76        1.005   1.387   0.374   2.767
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.764
   79        1.005   1.387   0.374   2.766
   80        1.005   1.387   0.374   2.766
   81        1.005   1.387   0.374   2.766
   82        1.005   1.387   0.375   2.767
   83        1.005   1.386   0.374   2.766
   84        1.005   1.385   0.374   2.764
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.765
   87        1.005   1.385   0.373   2.763
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.764
   91        1.005   1.387   0.374   2.766
   92        1.005   1.386   0.374   2.765
   93        1.005   1.387   0.374   2.766
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.387   0.374   2.766
   97        1.005   1.387   0.374   2.766
   98        1.005   1.386   0.374   2.765
   99        1.005   1.387   0.374   2.767
  100        1.005   1.387   0.374   2.766
  101        1.005   1.387   0.374   2.767
  102        1.005   1.385   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.764
  106        1.005   1.386   0.374   2.765
  107        1.005   1.385   0.374   2.764
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.764
  110        1.005   1.386   0.374   2.764
  111        1.005   1.385   0.374   2.764
  112        1.005   1.388   0.375   2.767
  113        1.005   1.387   0.374   2.767
  114        1.005   1.387   0.374   2.766
  115        1.005   1.387   0.374   2.767
  116        1.005   1.386   0.374   2.765
  117        1.005   1.387   0.374   2.767
  118        1.005   1.386   0.374   2.764
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.385   0.373   2.763
  122        1.005   1.384   0.373   2.762
  123        1.005   1.385   0.374   2.764
  124        1.005   1.385   0.374   2.764
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.764
  129        1.005   1.385   0.373   2.763
  130        1.005   1.386   0.374   2.765
  131        1.005   1.387   0.374   2.767
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.387   0.374   2.767
  135        1.005   1.386   0.374   2.764
  136        1.005   1.387   0.374   2.766
  137        1.005   1.386   0.374   2.765
  138        1.005   1.386   0.374   2.764
  139        1.005   1.385   0.374   2.764
  140        1.005   1.387   0.374   2.766
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.385   0.374   2.764
  144        1.005   1.386   0.374   2.765
  145        1.005   1.385   0.374   2.764
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.764
  148        1.005   1.385   0.374   2.764
  149        1.005   1.385   0.373   2.763
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.450   0.000   3.689
  161        1.239   2.450   0.000   3.690
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.689
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.451   0.000   3.691
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.689
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.689
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.450   0.000   3.689
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.689
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.450   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.450   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.450   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.691
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.689
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.689
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.450   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.450   0.000   3.689
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.450   0.000   3.689
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.450   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.450   0.000   3.690
  299        1.239   2.450   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.648 575.500  56.092 968.240



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27        0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000  -0.000  -0.000
   83        0.000  -0.000  -0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221       -0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000  -0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243       -0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289        0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1278: real time      0.1284
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8119: real time      1.8219
    FORCOR:  cpu time      1.1886: real time      1.1918
    FORHAR:  cpu time      0.0700: real time      0.0701
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36034404 eV

  energy  without entropy=    -1823.36034404  energy(sigma->0) =    -1823.36034404
 
 d Force = 0.4743728E-02[ 0.179E-02, 0.769E-02]  d Energy = 0.4822442E-02-0.787E-04
 d Force =-0.6566496E-02[-0.121E-01,-0.998E-03]  d Ewald  =-0.6563346E-02-0.315E-05


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


    POTLOK:  cpu time      1.1435: real time      1.1468


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.030571    0.015260
  FORCE total and by dimension    0.264313    0.028798
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.004822  1 .order   -0.004744   -0.007694   -0.001794
  (g-gl).g = 0.750E-02      g.g   = 0.716E-02  gl.gl    = 0.782E-02
 g(Force)  = 0.716E-02   g(Stress)= 0.000E+00 ortho     =-0.573E-03
 gamma     =   0.95908
 trial     =   1.16391
 opt step  =   1.51775  (harmonic =   1.51775) maximal distance =0.00455494
 next E    = -1823.360538   (d E  =  -0.00502)


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


    WAVPRE:  cpu time      0.0609: real time      0.1075
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135721.45 KBytes
  max/ min on nodes  :       7002.16       4279.88

    ORTHCH:  cpu time      0.7215: real time      0.7256
     LOOP+:  cpu time     28.8997: real time     29.1259


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1415: real time      0.1425
    SETDIJ:  cpu time      1.0002: real time      1.0027
     EDDAV:  cpu time      6.4298: real time      6.4722
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1359: real time      0.1365
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7118: real time      7.7582

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) : 0.3619815E-03  (-0.2646388E-01)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6720391 magnetization       0.0000021

  free energy =  -0.182336014458E+04  energy without entropy=  -0.182336014458E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1682: real time      0.1693
    SETDIJ:  cpu time      1.0013: real time      1.0037
    EDDIAG:  cpu time      0.7590: real time      0.7633
  RMM-DIIS:  cpu time      3.4722: real time      3.4969
    ORTHCH:  cpu time      0.1646: real time      0.1655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1331: real time      0.1337
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7021: real time      5.7360

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3317475E-03  (-0.4053362E-03)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6719740 magnetization       0.0000024

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0058
  1.0058

  free energy =  -0.182336047633E+04  energy without entropy=  -0.182336047633E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1416: real time      0.1425
    SETDIJ:  cpu time      1.0002: real time      1.0081
    EDDIAG:  cpu time      0.8351: real time      0.8432
  RMM-DIIS:  cpu time      2.9119: real time      2.9304
    ORTHCH:  cpu time      0.1554: real time      0.1562
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.0458: real time      5.0820

 eigenvalue-minimisations  :  2627
 total energy-change (2. order) :-0.4327904E-04  (-0.6288329E-04)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6719740 magnetization       0.0000024

  free energy =  -0.182336051960E+04  energy without entropy=  -0.182336051960E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.387   0.374   2.766
    4        1.005   1.386   0.374   2.765
    5        1.005   1.387   0.374   2.766
    6        1.005   1.388   0.375   2.768
    7        1.005   1.386   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.384   0.373   2.762
   10        1.005   1.387   0.374   2.766
   11        1.005   1.386   0.374   2.765
   12        1.005   1.385   0.373   2.763
   13        1.005   1.386   0.374   2.765
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.765
   16        1.005   1.385   0.373   2.763
   17        1.005   1.386   0.374   2.765
   18        1.005   1.388   0.375   2.767
   19        1.005   1.386   0.374   2.765
   20        1.005   1.385   0.374   2.764
   21        1.005   1.386   0.374   2.764
   22        1.005   1.387   0.375   2.767
   23        1.005   1.387   0.374   2.766
   24        1.005   1.386   0.374   2.766
   25        1.005   1.384   0.373   2.762
   26        1.005   1.386   0.374   2.764
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.385   0.374   2.764
   30        1.005   1.387   0.374   2.766
   31        1.005   1.386   0.374   2.765
   32        1.005   1.387   0.374   2.766
   33        1.005   1.386   0.374   2.765
   34        1.005   1.387   0.374   2.766
   35        1.005   1.386   0.374   2.765
   36        1.005   1.387   0.374   2.767
   37        1.005   1.387   0.374   2.766
   38        1.005   1.386   0.374   2.766
   39        1.005   1.385   0.373   2.763
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.766
   42        1.005   1.385   0.374   2.764
   43        1.005   1.387   0.375   2.767
   44        1.005   1.386   0.374   2.765
   45        1.005   1.387   0.374   2.766
   46        1.005   1.387   0.375   2.767
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.764
   50        1.005   1.386   0.374   2.764
   51        1.005   1.386   0.374   2.765
   52        1.005   1.387   0.374   2.766
   53        1.005   1.387   0.374   2.766
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.766
   56        1.005   1.385   0.373   2.763
   57        1.005   1.385   0.374   2.764
   58        1.005   1.386   0.374   2.765
   59        1.005   1.385   0.374   2.764
   60        1.005   1.386   0.374   2.766
   61        1.005   1.385   0.374   2.764
   62        1.005   1.385   0.373   2.763
   63        1.005   1.386   0.374   2.766
   64        1.005   1.387   0.374   2.766
   65        1.005   1.386   0.374   2.766
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.385   0.374   2.764
   69        1.005   1.386   0.374   2.764
   70        1.005   1.386   0.374   2.764
   71        1.005   1.386   0.374   2.764
   72        1.005   1.387   0.374   2.766
   73        1.005   1.387   0.374   2.766
   74        1.005   1.387   0.374   2.767
   75        1.005   1.386   0.374   2.764
   76        1.005   1.387   0.374   2.767
   77        1.005   1.386   0.374   2.765
   78        1.005   1.386   0.374   2.764
   79        1.005   1.387   0.374   2.766
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.766
   82        1.005   1.388   0.375   2.767
   83        1.005   1.387   0.374   2.766
   84        1.005   1.385   0.374   2.764
   85        1.005   1.386   0.374   2.765
   86        1.005   1.386   0.374   2.764
   87        1.005   1.385   0.373   2.763
   88        1.005   1.386   0.374   2.765
   89        1.005   1.387   0.374   2.766
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.766
   92        1.005   1.386   0.374   2.765
   93        1.005   1.387   0.374   2.766
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.387   0.374   2.766
   98        1.005   1.385   0.374   2.764
   99        1.005   1.387   0.374   2.767
  100        1.005   1.387   0.374   2.767
  101        1.005   1.388   0.375   2.768
  102        1.005   1.385   0.374   2.764
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.385   0.374   2.764
  108        1.005   1.386   0.374   2.766
  109        1.005   1.385   0.374   2.764
  110        1.005   1.385   0.374   2.764
  111        1.005   1.385   0.374   2.764
  112        1.005   1.388   0.375   2.767
  113        1.005   1.387   0.374   2.767
  114        1.005   1.387   0.374   2.767
  115        1.005   1.387   0.374   2.767
  116        1.005   1.386   0.374   2.765
  117        1.005   1.387   0.374   2.767
  118        1.005   1.386   0.374   2.764
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.385   0.373   2.763
  122        1.005   1.384   0.373   2.762
  123        1.005   1.385   0.373   2.764
  124        1.005   1.385   0.374   2.764
  125        1.005   1.386   0.374   2.765
  126        1.005   1.387   0.374   2.766
  127        1.005   1.386   0.374   2.764
  128        1.005   1.386   0.374   2.764
  129        1.005   1.385   0.373   2.763
  130        1.005   1.386   0.374   2.766
  131        1.005   1.387   0.374   2.767
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.766
  134        1.005   1.387   0.374   2.767
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.767
  137        1.005   1.386   0.374   2.765
  138        1.005   1.385   0.374   2.764
  139        1.005   1.385   0.374   2.764
  140        1.005   1.387   0.374   2.766
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.764
  144        1.005   1.386   0.374   2.765
  145        1.005   1.385   0.374   2.764
  146        1.005   1.386   0.374   2.765
  147        1.005   1.385   0.374   2.764
  148        1.005   1.385   0.374   2.764
  149        1.005   1.385   0.373   2.763
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.450   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.450   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.450   0.000   3.689
  161        1.239   2.450   0.000   3.690
  162        1.239   2.450   0.000   3.689
  163        1.239   2.451   0.000   3.690
  164        1.239   2.450   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.451   0.000   3.691
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.689
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.689
  193        1.239   2.450   0.000   3.689
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.450   0.000   3.689
  208        1.239   2.450   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.689
  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   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.450   0.000   3.689
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.689
  220        1.239   2.450   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.450   0.000   3.690
  224        1.239   2.450   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.689
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.450   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.451   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.450   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.451   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.691
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.689
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.450   0.000   3.689
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.450   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.450   0.000   3.689
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.450   0.000   3.689
  289        1.239   2.450   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.691
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.450   0.000   3.690
  299        1.239   2.450   0.000   3.690
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.241



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000  -0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34        0.000   0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000   0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000   0.000   0.000  -0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000  -0.000   0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000   0.000  -0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000   0.000  -0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000   0.000  -0.000   0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000  -0.000   0.000  -0.000
  156        0.000  -0.000   0.000  -0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000   0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000   0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228        0.000  -0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000   0.000   0.000   0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1285: real time      0.1290
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.8083: real time      1.8186
    FORCOR:  cpu time      1.1850: real time      1.1881
    FORHAR:  cpu time      0.0699: real time      0.0703
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36051960 eV

  energy  without entropy=    -1823.36051960  energy(sigma->0) =    -1823.36051960
 
 d Force = 0.1409560E-03[-0.263E-03, 0.545E-03]  d Energy = 0.1755615E-03-0.346E-04
 d Force =-0.4204096E-02[-0.472E-02,-0.369E-02]  d Ewald  =-0.4205366E-02 0.127E-05


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


    POTLOK:  cpu time      1.1429: real time      1.1466


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.039471    0.018665
  FORCE total and by dimension    0.323286    0.036833
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0614: real time      0.1156
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135717.13 KBytes
  max/ min on nodes  :       7004.11       4279.62

    ORTHCH:  cpu time      0.7132: real time      0.7174
     LOOP+:  cpu time     23.6660: real time     23.8662


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1421: real time      0.1431
    SETDIJ:  cpu time      0.9971: real time      0.9996
     EDDAV:  cpu time      5.9896: real time      6.0290
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.2676: real time      7.3112

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.4930228E-03  (-0.2112624E+00)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6717740 magnetization      -0.0000093

  free energy =  -0.182336096935E+04  energy without entropy=  -0.182336096935E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1490: real time      0.1548
    SETDIJ:  cpu time      0.9921: real time      0.9945
    EDDIAG:  cpu time      0.7517: real time      0.7560
  RMM-DIIS:  cpu time      3.4499: real time      3.4736
    ORTHCH:  cpu time      0.1564: real time      0.1579
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1325: real time      0.1332
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6355: real time      5.6739

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2558070E-02  (-0.3268252E-02)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6716602 magnetization      -0.0000043

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9936
  0.9936

  free energy =  -0.182336352742E+04  energy without entropy=  -0.182336352742E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1443: real time      0.1452
    SETDIJ:  cpu time      0.9885: real time      0.9913
    EDDIAG:  cpu time      0.7291: real time      0.7334
  RMM-DIIS:  cpu time      3.6507: real time      3.6786
    ORTHCH:  cpu time      0.1717: real time      0.1725
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1315: real time      0.1320
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8198: real time      5.8571

 eigenvalue-minimisations  :  3547
 total energy-change (2. order) :-0.2503748E-03  (-0.4809351E-03)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6716840 magnetization       0.0000013

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2325
  1.2325  1.2325

  free energy =  -0.182336377779E+04  energy without entropy=  -0.182336377779E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1685: real time      0.1696
    SETDIJ:  cpu time      0.9909: real time      0.9933
    EDDIAG:  cpu time      0.7361: real time      0.7404
  RMM-DIIS:  cpu time      2.7353: real time      2.7630
    ORTHCH:  cpu time      0.1596: real time      0.1604
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.7915: real time      4.8278

 eigenvalue-minimisations  :  2574
 total energy-change (2. order) : 0.1216374E-03  (-0.6599116E-04)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6716840 magnetization       0.0000013

  free energy =  -0.182336365616E+04  energy without entropy=  -0.182336365616E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.387   0.374   2.766
    5        1.005   1.387   0.374   2.766
    6        1.005   1.387   0.374   2.767
    7        1.005   1.386   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.764
   10        1.005   1.386   0.374   2.766
   11        1.005   1.385   0.374   2.764
   12        1.005   1.385   0.374   2.764
   13        1.005   1.386   0.374   2.764
   14        1.005   1.386   0.374   2.765
   15        1.005   1.386   0.374   2.766
   16        1.005   1.386   0.374   2.766
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.764
   19        1.005   1.385   0.373   2.764
   20        1.005   1.386   0.374   2.766
   21        1.005   1.386   0.374   2.766
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.766
   24        1.005   1.385   0.373   2.763
   25        1.005   1.387   0.374   2.766
   26        1.005   1.386   0.374   2.764
   27        1.005   1.386   0.374   2.764
   28        1.005   1.387   0.374   2.766
   29        1.005   1.385   0.374   2.764
   30        1.005   1.386   0.374   2.765
   31        1.005   1.387   0.374   2.766
   32        1.005   1.386   0.374   2.764
   33        1.005   1.386   0.374   2.765
   34        1.005   1.387   0.374   2.767
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.764
   37        1.005   1.385   0.374   2.764
   38        1.005   1.387   0.374   2.766
   39        1.005   1.387   0.374   2.766
   40        1.005   1.385   0.374   2.764
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.387   0.374   2.766
   44        1.005   1.386   0.374   2.765
   45        1.005   1.387   0.374   2.766
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.764
   48        1.005   1.387   0.374   2.766
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.764
   51        1.005   1.387   0.374   2.766
   52        1.005   1.386   0.374   2.766
   53        1.005   1.387   0.374   2.766
   54        1.005   1.386   0.374   2.764
   55        1.005   1.386   0.374   2.764
   56        1.005   1.386   0.374   2.764
   57        1.005   1.386   0.374   2.765
   58        1.005   1.385   0.374   2.764
   59        1.005   1.386   0.374   2.764
   60        1.005   1.386   0.374   2.764
   61        1.005   1.386   0.374   2.764
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.766
   65        1.005   1.385   0.374   2.764
   66        1.005   1.386   0.374   2.766
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.385   0.374   2.764
   70        1.005   1.386   0.374   2.766
   71        1.005   1.386   0.374   2.765
   72        1.005   1.387   0.374   2.766
   73        1.005   1.387   0.375   2.767
   74        1.005   1.386   0.374   2.764
   75        1.005   1.386   0.374   2.764
   76        1.005   1.386   0.374   2.766
   77        1.005   1.385   0.374   2.764
   78        1.005   1.387   0.374   2.767
   79        1.005   1.387   0.375   2.767
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.387   0.374   2.767
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.764
   85        1.005   1.385   0.373   2.763
   86        1.005   1.385   0.374   2.764
   87        1.005   1.385   0.374   2.764
   88        1.005   1.386   0.374   2.764
   89        1.005   1.387   0.374   2.766
   90        1.005   1.386   0.374   2.766
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.766
   93        1.005   1.387   0.374   2.766
   94        1.005   1.387   0.374   2.767
   95        1.005   1.386   0.374   2.765
   96        1.005   1.385   0.373   2.764
   97        1.005   1.387   0.374   2.766
   98        1.005   1.386   0.374   2.764
   99        1.005   1.386   0.374   2.764
  100        1.005   1.386   0.374   2.766
  101        1.005   1.387   0.374   2.767
  102        1.005   1.385   0.373   2.763
  103        1.005   1.386   0.374   2.765
  104        1.005   1.386   0.374   2.765
  105        1.005   1.387   0.374   2.766
  106        1.005   1.386   0.374   2.764
  107        1.005   1.386   0.374   2.765
  108        1.005   1.387   0.374   2.766
  109        1.005   1.386   0.374   2.764
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.388   0.375   2.768
  113        1.005   1.387   0.374   2.767
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.766
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.764
  119        1.005   1.386   0.374   2.766
  120        1.005   1.386   0.374   2.764
  121        1.005   1.385   0.373   2.763
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.764
  124        1.005   1.385   0.373   2.763
  125        1.005   1.386   0.374   2.764
  126        1.005   1.387   0.374   2.766
  127        1.005   1.386   0.374   2.764
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.387   0.375   2.767
  131        1.005   1.387   0.374   2.766
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.766
  134        1.005   1.386   0.374   2.765
  135        1.005   1.385   0.374   2.764
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.766
  140        1.005   1.386   0.374   2.765
  141        1.005   1.387   0.374   2.767
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.766
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.764
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.450   0.000   3.689
  161        1.239   2.450   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.450   0.000   3.690
  208        1.239   2.450   0.000   3.689
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.689
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.690
  236        1.239   2.450   0.000   3.689
  237        1.239   2.450   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.689
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.450   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.450   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.450   0.000   3.690
  299        1.239   2.450   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000   0.000  -0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10        0.000   0.000   0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15       -0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000  -0.000  -0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000   0.000
   74       -0.000  -0.000  -0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000   0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120        0.000   0.000   0.000   0.000
  121       -0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000   0.000
  125       -0.000   0.000  -0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000  -0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000  -0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000   0.000   0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166        0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000   0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1282: real time      0.1287
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8298: real time      1.8407
    FORCOR:  cpu time      1.1815: real time      1.1847
    FORHAR:  cpu time      0.0707: real time      0.0710
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36365616 eV

  energy  without entropy=    -1823.36365616  energy(sigma->0) =    -1823.36365616
 
 d Force = 0.3012382E-02[ 0.438E-03, 0.559E-02]  d Energy = 0.3136551E-02-0.124E-03
 d Force =-0.1470711E-01[-0.199E-01,-0.951E-02]  d Ewald  =-0.1471322E-01 0.611E-05


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


    POTLOK:  cpu time      1.1474: real time      1.1506


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.033089    0.013395
  FORCE total and by dimension    0.232016    0.028930
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.003137  1 .order   -0.003012   -0.005587   -0.000438
  (g-gl).g = 0.497E-02      g.g   = 0.504E-02  gl.gl    = 0.716E-02
 g(Force)  = 0.504E-02   g(Stress)= 0.000E+00 ortho     =-0.744E-03
 gamma     =   0.69486
 trial     =   1.23468
 opt step  =   1.33975  (harmonic =   1.33975) maximal distance =0.00347807
 next E    = -1823.363551   (d E  =  -0.00303)


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


    WAVPRE:  cpu time      0.0608: real time      0.0967
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135716.62 KBytes
  max/ min on nodes  :       7004.36       4280.26

    ORTHCH:  cpu time      0.7057: real time      0.7104
     LOOP+:  cpu time     28.7358: real time     28.9655


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1413: real time      0.1424
    SETDIJ:  cpu time      0.9977: real time      1.0001
     EDDAV:  cpu time      6.8125: real time      6.8563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1366: real time      0.1372
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.0919: real time      8.1398

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.1406439E-03  (-0.1426748E-02)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6719358 magnetization      -0.0000001

  free energy =  -0.182336363715E+04  energy without entropy=  -0.182336363715E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1432: real time      0.1648
    SETDIJ:  cpu time      0.9990: real time      1.0014
    EDDIAG:  cpu time      0.7388: real time      0.7432
  RMM-DIIS:  cpu time      2.2685: real time      2.2837
    ORTHCH:  cpu time      0.1560: real time      0.1568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      4.3061: real time      4.3506

 eigenvalue-minimisations  :  2109
 total energy-change (2. order) :-0.2198970E-04  (-0.2690426E-04)
 number of electron    1199.9999736 magnetization       0.0000000
 augmentation part      -31.6719358 magnetization      -0.0000001

  free energy =  -0.182336365914E+04  energy without entropy=  -0.182336365914E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.387   0.374   2.766
    2        1.005   1.387   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.387   0.374   2.766
    5        1.005   1.387   0.374   2.766
    6        1.005   1.387   0.374   2.767
    7        1.005   1.386   0.374   2.764
    8        1.005   1.386   0.374   2.765
    9        1.005   1.386   0.374   2.764
   10        1.005   1.386   0.374   2.766
   11        1.005   1.385   0.374   2.764
   12        1.005   1.385   0.374   2.764
   13        1.005   1.386   0.374   2.764
   14        1.005   1.386   0.374   2.765
   15        1.005   1.387   0.374   2.766
   16        1.005   1.387   0.374   2.766
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.764
   19        1.005   1.385   0.373   2.763
   20        1.005   1.386   0.374   2.766
   21        1.005   1.386   0.374   2.766
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.766
   24        1.005   1.385   0.373   2.763
   25        1.005   1.387   0.374   2.767
   26        1.005   1.386   0.374   2.764
   27        1.005   1.386   0.374   2.764
   28        1.005   1.387   0.374   2.766
   29        1.005   1.385   0.374   2.764
   30        1.005   1.386   0.374   2.765
   31        1.005   1.387   0.374   2.766
   32        1.005   1.385   0.374   2.764
   33        1.005   1.386   0.374   2.765
   34        1.005   1.387   0.374   2.767
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.764
   37        1.005   1.385   0.374   2.764
   38        1.005   1.387   0.374   2.766
   39        1.005   1.387   0.374   2.766
   40        1.005   1.385   0.374   2.764
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.387   0.374   2.766
   44        1.005   1.386   0.374   2.765
   45        1.005   1.387   0.374   2.766
   46        1.005   1.386   0.374   2.765
   47        1.005   1.385   0.374   2.764
   48        1.005   1.387   0.374   2.766
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.764
   51        1.005   1.387   0.374   2.766
   52        1.005   1.386   0.374   2.766
   53        1.005   1.387   0.374   2.766
   54        1.005   1.386   0.374   2.764
   55        1.005   1.385   0.374   2.764
   56        1.005   1.386   0.374   2.764
   57        1.005   1.386   0.374   2.765
   58        1.005   1.385   0.374   2.763
   59        1.005   1.386   0.374   2.764
   60        1.005   1.386   0.374   2.764
   61        1.005   1.386   0.374   2.765
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.764
   64        1.005   1.386   0.374   2.766
   65        1.005   1.385   0.374   2.764
   66        1.005   1.386   0.374   2.766
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.385   0.374   2.764
   70        1.005   1.386   0.374   2.766
   71        1.005   1.386   0.374   2.765
   72        1.005   1.387   0.374   2.766
   73        1.005   1.387   0.375   2.767
   74        1.005   1.385   0.374   2.764
   75        1.005   1.386   0.374   2.764
   76        1.005   1.386   0.374   2.765
   77        1.005   1.385   0.374   2.764
   78        1.005   1.387   0.374   2.767
   79        1.005   1.387   0.375   2.767
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.387   0.374   2.767
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.764
   85        1.005   1.385   0.373   2.763
   86        1.005   1.385   0.374   2.764
   87        1.005   1.385   0.374   2.764
   88        1.005   1.386   0.374   2.764
   89        1.005   1.387   0.374   2.766
   90        1.005   1.387   0.374   2.766
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.766
   93        1.005   1.387   0.374   2.766
   94        1.005   1.387   0.375   2.767
   95        1.005   1.386   0.374   2.765
   96        1.005   1.385   0.373   2.763
   97        1.005   1.387   0.374   2.766
   98        1.005   1.386   0.374   2.764
   99        1.005   1.386   0.374   2.764
  100        1.005   1.386   0.374   2.765
  101        1.005   1.387   0.374   2.767
  102        1.005   1.385   0.373   2.763
  103        1.005   1.386   0.374   2.766
  104        1.005   1.386   0.374   2.765
  105        1.005   1.387   0.374   2.766
  106        1.005   1.386   0.374   2.764
  107        1.005   1.386   0.374   2.765
  108        1.005   1.387   0.374   2.766
  109        1.005   1.386   0.374   2.764
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.388   0.375   2.768
  113        1.005   1.387   0.374   2.767
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.766
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.764
  118        1.005   1.386   0.374   2.764
  119        1.005   1.386   0.374   2.766
  120        1.005   1.386   0.374   2.764
  121        1.005   1.385   0.373   2.763
  122        1.005   1.386   0.374   2.765
  123        1.005   1.386   0.374   2.765
  124        1.005   1.385   0.373   2.763
  125        1.005   1.386   0.374   2.764
  126        1.005   1.387   0.374   2.766
  127        1.005   1.385   0.374   2.764
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.387   0.375   2.767
  131        1.005   1.387   0.374   2.766
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.766
  134        1.005   1.386   0.374   2.765
  135        1.005   1.385   0.374   2.764
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.766
  140        1.005   1.386   0.374   2.765
  141        1.005   1.387   0.374   2.767
  142        1.005   1.386   0.374   2.765
  143        1.005   1.387   0.374   2.766
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.764
  148        1.005   1.386   0.374   2.765
  149        1.005   1.386   0.374   2.765
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.450   0.000   3.690
  156        1.239   2.451   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.689
  160        1.239   2.450   0.000   3.689
  161        1.239   2.450   0.000   3.690
  162        1.239   2.450   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.451   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.690
  183        1.239   2.450   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.450   0.000   3.689
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.450   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.450   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.451   0.000   3.690
  203        1.239   2.451   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.689
  209        1.239   2.451   0.000   3.690
  210        1.239   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.450   0.000   3.689
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.450   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.450   0.000   3.690
  229        1.239   2.450   0.000   3.689
  230        1.239   2.451   0.000   3.690
  231        1.239   2.451   0.000   3.690
  232        1.239   2.451   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.450   0.000   3.690
  235        1.239   2.450   0.000   3.689
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.689
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.450   0.000   3.690
  242        1.239   2.450   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.451   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.451   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.689
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.451   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.450   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.450   0.000   3.690
  267        1.239   2.450   0.000   3.690
  268        1.239   2.451   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.450   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.239   2.450   0.000   3.689
  275        1.239   2.451   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.451   0.000   3.690
  278        1.239   2.450   0.000   3.689
  279        1.239   2.450   0.000   3.689
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.450   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   3.689
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.450   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.450   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.450   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.501  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000   0.000
   17        0.000  -0.000  -0.000  -0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000   0.000  -0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000  -0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000  -0.000   0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000   0.000  -0.000  -0.000
   82       -0.000   0.000  -0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000  -0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000  -0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000  -0.000  -0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112        0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000  -0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000   0.000   0.000  -0.000
  124        0.000  -0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000  -0.000   0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142       -0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000   0.000   0.000   0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000  -0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000   0.000   0.000   0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000  -0.000   0.000  -0.000
  234        0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000   0.000   0.000   0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000  -0.000   0.000  -0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1277: real time      0.1282
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8212: real time      1.8311
    FORCOR:  cpu time      1.1782: real time      1.1817
    FORHAR:  cpu time      0.0700: real time      0.0703
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36365914 eV

  energy  without entropy=    -1823.36365914  energy(sigma->0) =    -1823.36365914
 
 d Force = 0.1759671E-05[-0.338E-04, 0.373E-04]  d Energy = 0.2983215E-05-0.122E-05
 d Force =-0.1731880E-02[-0.177E-02,-0.169E-02]  d Ewald  =-0.1732997E-02 0.112E-05


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


    POTLOK:  cpu time      1.1560: 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     0.036107    0.014635
  FORCE total and by dimension    0.253478    0.030972
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.0940
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135711.70 KBytes
  max/ min on nodes  :       7006.82       4279.56

    ORTHCH:  cpu time      0.7242: real time      0.7282
     LOOP+:  cpu time     17.6366: real time     17.8077


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1409: real time      0.1419
    SETDIJ:  cpu time      1.0016: real time      1.0059
     EDDAV:  cpu time      6.2485: real time      6.2964
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1348: real time      0.1354
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.5298: real time      7.5835

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.5732520E-03  (-0.1209490E+00)
 number of electron    1199.9999736 magnetization      -0.0000000
 augmentation part      -31.6717439 magnetization      -0.0000111

  free energy =  -0.182336421040E+04  energy without entropy=  -0.182336421040E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1607: real time      0.1617
    SETDIJ:  cpu time      0.9966: real time      0.9989
    EDDIAG:  cpu time      0.7480: real time      0.7524
  RMM-DIIS:  cpu time      3.4285: real time      3.4512
    ORTHCH:  cpu time      0.1556: real time      0.1564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1320: real time      0.1326
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6256: real time      5.6575

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1532087E-02  (-0.1893806E-02)
 number of electron    1199.9999736 magnetization      -0.0000000
 augmentation part      -31.6716851 magnetization      -0.0000067

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0022
  1.0022

  free energy =  -0.182336574249E+04  energy without entropy=  -0.182336574249E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1492: real time      0.1511
    SETDIJ:  cpu time      1.0019: real time      1.0042
    EDDIAG:  cpu time      0.7289: real time      0.7331
  RMM-DIIS:  cpu time      3.3512: real time      3.3747
    ORTHCH:  cpu time      0.1623: real time      0.1632
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1321: real time      0.1326
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5290: real time      5.5624

 eigenvalue-minimisations  :  3281
 total energy-change (2. order) :-0.1496555E-03  (-0.2677330E-03)
 number of electron    1199.9999736 magnetization      -0.0000000
 augmentation part      -31.6717009 magnetization      -0.0000057

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2227
  1.2227  1.2227

  free energy =  -0.182336589214E+04  energy without entropy=  -0.182336589214E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1427: real time      0.1436
    SETDIJ:  cpu time      0.9925: real time      0.9949
    EDDIAG:  cpu time      0.7279: real time      0.7325
  RMM-DIIS:  cpu time      2.3925: real time      2.4081
    ORTHCH:  cpu time      0.1554: real time      0.1564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.4119: real time      4.4362

 eigenvalue-minimisations  :  2250
 total energy-change (2. order) : 0.6094827E-04  (-0.3613645E-04)
 number of electron    1199.9999736 magnetization      -0.0000000
 augmentation part      -31.6717009 magnetization      -0.0000057

  free energy =  -0.182336583120E+04  energy without entropy=  -0.182336583120E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.766
    5        1.005   1.386   0.374   2.766
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.765
    9        1.005   1.387   0.374   2.766
   10        1.005   1.386   0.374   2.764
   11        1.005   1.385   0.374   2.764
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.387   0.374   2.766
   17        1.005   1.386   0.374   2.765
   18        1.005   1.385   0.373   2.763
   19        1.005   1.386   0.374   2.764
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.766
   22        1.005   1.386   0.374   2.764
   23        1.005   1.386   0.374   2.765
   24        1.005   1.385   0.374   2.764
   25        1.005   1.387   0.375   2.767
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.766
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.764
   33        1.005   1.387   0.374   2.766
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.765
   36        1.005   1.385   0.373   2.763
   37        1.005   1.386   0.374   2.764
   38        1.005   1.386   0.374   2.766
   39        1.005   1.387   0.374   2.766
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.387   0.374   2.766
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.385   0.374   2.764
   47        1.005   1.386   0.374   2.764
   48        1.005   1.387   0.374   2.766
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.385   0.374   2.764
   55        1.005   1.386   0.374   2.765
   56        1.005   1.387   0.374   2.766
   57        1.005   1.387   0.374   2.766
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.385   0.374   2.764
   61        1.005   1.387   0.374   2.766
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.764
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.764
   66        1.005   1.386   0.374   2.764
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.764
   69        1.005   1.386   0.374   2.765
   70        1.005   1.387   0.374   2.766
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.764
   75        1.005   1.386   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.386   0.374   2.765
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.766
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.764
   86        1.005   1.386   0.374   2.765
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.766
   91        1.005   1.386   0.374   2.765
   92        1.005   1.387   0.374   2.766
   93        1.005   1.386   0.374   2.765
   94        1.005   1.387   0.374   2.766
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.764
   97        1.005   1.386   0.374   2.765
   98        1.005   1.386   0.374   2.765
   99        1.005   1.385   0.374   2.764
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.387   0.374   2.766
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.766
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.765
  108        1.005   1.387   0.374   2.766
  109        1.005   1.386   0.374   2.764
  110        1.005   1.386   0.374   2.765
  111        1.005   1.387   0.374   2.766
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.765
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.766
  120        1.005   1.386   0.374   2.765
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.374   2.767
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.764
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.387   0.374   2.766
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.764
  134        1.005   1.386   0.374   2.764
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.387   0.374   2.766
  139        1.005   1.387   0.374   2.766
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.387   0.374   2.766
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.765
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.767
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.450   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.451   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.451   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.451   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.450   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.450   0.000   3.690
  209        1.239   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.451   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.450   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.450   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.451   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.450   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16        0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000   0.000  -0.000   0.000
   31        0.000   0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000  -0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000  -0.000  -0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000  -0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000  -0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000  -0.000  -0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000  -0.000  -0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000   0.000   0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000  -0.000  -0.000  -0.000
   76        0.000   0.000  -0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000  -0.000   0.000   0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000  -0.000   0.000
   92       -0.000  -0.000  -0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000  -0.000  -0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103       -0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114        0.000   0.000  -0.000   0.000
  115       -0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000   0.000  -0.000   0.000
  142        0.000  -0.000  -0.000  -0.000
  143        0.000   0.000  -0.000   0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000   0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000  -0.000   0.000  -0.000
  219       -0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223        0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000   0.000   0.000   0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1287: real time      0.1294
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.7839: real time      1.7946
    FORCOR:  cpu time      1.1804: real time      1.1837
    FORHAR:  cpu time      0.0714: real time      0.0717
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36583120 eV

  energy  without entropy=    -1823.36583120  energy(sigma->0) =    -1823.36583120
 
 d Force = 0.2141722E-02[ 0.626E-03, 0.366E-02]  d Energy = 0.2172057E-02-0.303E-04
 d Force =-0.4616517E-02[-0.894E-02,-0.292E-03]  d Ewald  =-0.4629732E-02 0.132E-04


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


    POTLOK:  cpu time      1.1450: real time      1.1485


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.019019    0.008913
  FORCE total and by dimension    0.154377    0.016986
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.002172  1 .order   -0.002142   -0.003658   -0.000626
  (g-gl).g = 0.293E-02      g.g   = 0.310E-02  gl.gl    = 0.504E-02
 g(Force)  = 0.310E-02   g(Stress)= 0.000E+00 ortho     =-0.321E-03
 gamma     =   0.58115
 trial     =   1.25569
 opt step  =   1.51486  (harmonic =   1.51486) maximal distance =0.00319107
 next E    = -1823.365865   (d E  =  -0.00221)


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


    WAVPRE:  cpu time      0.0673: real time      0.0755
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135708.70 KBytes
  max/ min on nodes  :       7006.50       4279.73

    ORTHCH:  cpu time      0.7089: real time      0.7132
     LOOP+:  cpu time     28.2800: real time     28.4909


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1416: real time      0.1427
    SETDIJ:  cpu time      0.9935: real time      0.9958
     EDDAV:  cpu time      6.9299: real time      6.9825
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1358: real time      0.1363
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.2043: real time      8.2608

 eigenvalue-minimisations  :  3928
 total energy-change (2. order) : 0.8557056E-04  (-0.4986253E-02)
 number of electron    1199.9999736 magnetization      -0.0000000
 augmentation part      -31.6718427 magnetization      -0.0000029

  free energy =  -0.182336580657E+04  energy without entropy=  -0.182336580657E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1614: real time      0.1624
    SETDIJ:  cpu time      0.9944: real time      0.9968
    EDDIAG:  cpu time      0.7403: real time      0.7447
  RMM-DIIS:  cpu time      2.6819: real time      2.7006
    ORTHCH:  cpu time      0.1589: real time      0.1598
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7378: real time      4.7651

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.6458080E-04  (-0.7742536E-04)
 number of electron    1199.9999736 magnetization      -0.0000000
 augmentation part      -31.6718427 magnetization      -0.0000029

  free energy =  -0.182336587115E+04  energy without entropy=  -0.182336587115E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.766
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.766
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.764
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.766
    9        1.005   1.387   0.374   2.766
   10        1.005   1.386   0.374   2.764
   11        1.005   1.385   0.374   2.764
   12        1.005   1.386   0.374   2.765
   13        1.005   1.386   0.374   2.765
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.387   0.374   2.766
   17        1.005   1.386   0.374   2.765
   18        1.005   1.385   0.373   2.763
   19        1.005   1.386   0.374   2.764
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.766
   22        1.005   1.385   0.374   2.764
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.764
   25        1.005   1.388   0.375   2.767
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.766
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.764
   33        1.005   1.387   0.374   2.767
   34        1.005   1.386   0.374   2.765
   35        1.005   1.386   0.374   2.764
   36        1.005   1.385   0.373   2.763
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.387   0.374   2.766
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.387   0.374   2.766
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.385   0.374   2.764
   47        1.005   1.386   0.374   2.764
   48        1.005   1.387   0.374   2.766
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.765
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.765
   54        1.005   1.385   0.374   2.764
   55        1.005   1.386   0.374   2.765
   56        1.005   1.387   0.374   2.766
   57        1.005   1.387   0.374   2.766
   58        1.005   1.386   0.374   2.765
   59        1.005   1.386   0.374   2.765
   60        1.005   1.385   0.374   2.764
   61        1.005   1.387   0.374   2.766
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.764
   64        1.005   1.386   0.374   2.765
   65        1.005   1.386   0.374   2.764
   66        1.005   1.386   0.374   2.764
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.764
   69        1.005   1.386   0.374   2.765
   70        1.005   1.387   0.374   2.766
   71        1.005   1.386   0.374   2.766
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.764
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.387   0.374   2.766
   78        1.005   1.387   0.374   2.766
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.766
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.765
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.764
   86        1.005   1.387   0.374   2.766
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.766
   91        1.005   1.386   0.374   2.765
   92        1.005   1.387   0.374   2.766
   93        1.005   1.386   0.374   2.765
   94        1.005   1.387   0.374   2.766
   95        1.005   1.386   0.374   2.765
   96        1.005   1.386   0.374   2.765
   97        1.005   1.386   0.374   2.764
   98        1.005   1.386   0.374   2.765
   99        1.005   1.385   0.374   2.764
  100        1.005   1.385   0.374   2.764
  101        1.005   1.385   0.373   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.387   0.374   2.766
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.386   0.374   2.765
  107        1.005   1.386   0.374   2.766
  108        1.005   1.387   0.374   2.766
  109        1.005   1.386   0.374   2.764
  110        1.005   1.386   0.374   2.765
  111        1.005   1.387   0.374   2.767
  112        1.005   1.386   0.374   2.765
  113        1.005   1.386   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.764
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.765
  119        1.005   1.386   0.374   2.766
  120        1.005   1.386   0.374   2.765
  121        1.005   1.387   0.374   2.766
  122        1.005   1.387   0.374   2.767
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.764
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.764
  129        1.005   1.387   0.374   2.767
  130        1.005   1.386   0.374   2.765
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.385   0.374   2.764
  134        1.005   1.386   0.374   2.764
  135        1.005   1.386   0.374   2.766
  136        1.005   1.386   0.374   2.765
  137        1.005   1.386   0.374   2.765
  138        1.005   1.387   0.374   2.766
  139        1.005   1.387   0.374   2.766
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.387   0.374   2.767
  144        1.005   1.386   0.374   2.764
  145        1.005   1.386   0.374   2.765
  146        1.005   1.386   0.374   2.764
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.767
  150        1.005   1.386   0.374   2.765
  151        1.239   2.450   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.450   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.450   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.450   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.451   0.000   3.690
  170        1.239   2.450   0.000   3.690
  171        1.239   2.450   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.451   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.450   0.000   3.690
  181        1.239   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.451   0.000   3.690
  185        1.239   2.451   0.000   3.690
  186        1.239   2.451   0.000   3.690
  187        1.239   2.451   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.451   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.450   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.451   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.450   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.450   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.451   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.451   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.450   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.450   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.450   0.000   3.690
  238        1.239   2.450   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.450   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.450   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.451   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.450   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.450   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.450   0.000   3.690
  257        1.239   2.450   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.451   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.689
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.450   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.451   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.450   0.000   3.690
  274        1.239   2.450   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.450   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.451   0.000   3.690
  281        1.239   2.450   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.450   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.450   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.451   0.000   3.690
  292        1.239   2.450   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.450   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000   0.000
    6        0.000  -0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000   0.000  -0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000  -0.000   0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000   0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000  -0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000  -0.000  -0.000
   38        0.000   0.000  -0.000   0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45       -0.000   0.000  -0.000   0.000
   46       -0.000   0.000  -0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000  -0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69       -0.000   0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000   0.000  -0.000  -0.000
   75        0.000  -0.000  -0.000  -0.000
   76       -0.000   0.000   0.000   0.000
   77        0.000   0.000  -0.000   0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000  -0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000  -0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000  -0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000   0.000  -0.000
  102       -0.000  -0.000  -0.000  -0.000
  103       -0.000   0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000  -0.000  -0.000
  106        0.000   0.000  -0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000  -0.000
  110       -0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000   0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000  -0.000   0.000
  118        0.000   0.000  -0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122       -0.000   0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000  -0.000   0.000   0.000
  133        0.000  -0.000   0.000  -0.000
  134        0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000   0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000   0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1285: real time      0.1290
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8096: real time      1.8203
    FORCOR:  cpu time      1.1820: real time      1.1850
    FORHAR:  cpu time      0.0711: real time      0.0713
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36587115 eV

  energy  without entropy=    -1823.36587115  energy(sigma->0) =    -1823.36587115
 
 d Force = 0.2383130E-04[-0.815E-04, 0.129E-03]  d Energy = 0.3995850E-04-0.161E-04
 d Force =-0.2029696E-02[-0.221E-02,-0.185E-02]  d Ewald  =-0.2033301E-02 0.360E-05


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


    POTLOK:  cpu time      1.1468: real time      1.1499


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.020799    0.010415
  FORCE total and by dimension    0.180394    0.018767
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.4746: real time     10.7516
    FEWALD:  cpu time      0.0097: real time      0.0097

 real space projection operators:
  total allocation   :     135702.62 KBytes
  max/ min on nodes  :       7005.87       4279.70

    ORTHCH:  cpu time      0.7351: real time      0.7391
     LOOP+:  cpu time     28.5882: real time     28.9766


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1445: real time      0.1455
    SETDIJ:  cpu time      0.9923: real time      0.9946
     EDDAV:  cpu time      6.1755: real time      6.2242
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1366: real time      0.1372
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.4525: real time      7.5051

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.3952015E-03  (-0.5286594E-01)
 number of electron    1199.9999735 magnetization      -0.0000000
 augmentation part      -31.6717682 magnetization      -0.0000034

  free energy =  -0.182336620177E+04  energy without entropy=  -0.182336620177E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1668: real time      0.1679
    SETDIJ:  cpu time      0.9896: real time      0.9920
    EDDIAG:  cpu time      0.7447: real time      0.7491
  RMM-DIIS:  cpu time      3.4373: real time      3.4598
    ORTHCH:  cpu time      0.1569: real time      0.1577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1317: real time      0.1322
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6307: real time      5.6625

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6350215E-03  (-0.8511501E-03)
 number of electron    1199.9999735 magnetization      -0.0000000
 augmentation part      -31.6717532 magnetization      -0.0000023

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0037
  1.0037

  free energy =  -0.182336683680E+04  energy without entropy=  -0.182336683680E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1715: real time      0.1725
    SETDIJ:  cpu time      0.9967: real time      0.9990
    EDDIAG:  cpu time      0.7371: real time      0.7420
  RMM-DIIS:  cpu time      2.9526: real time      2.9724
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.0149: real time      5.0439

 eigenvalue-minimisations  :  2836
 total energy-change (2. order) :-0.4994289E-04  (-0.1196053E-03)
 number of electron    1199.9999735 magnetization      -0.0000000
 augmentation part      -31.6717532 magnetization      -0.0000023

  free energy =  -0.182336688674E+04  energy without entropy=  -0.182336688674E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.766
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.764
   11        1.005   1.386   0.374   2.766
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.764
   34        1.005   1.386   0.374   2.764
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.764
   40        1.005   1.386   0.374   2.766
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.385   0.374   2.764
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.766
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.765
   58        1.005   1.387   0.374   2.766
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.766
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.764
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.387   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.385   0.374   2.764
   84        1.005   1.386   0.374   2.765
   85        1.005   1.387   0.374   2.766
   86        1.005   1.387   0.374   2.766
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.764
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.764
   96        1.005   1.386   0.374   2.765
   97        1.005   1.385   0.374   2.764
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.764
  100        1.005   1.386   0.374   2.764
  101        1.005   1.386   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.387   0.374   2.766
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.387   0.374   2.766
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.385   0.373   2.763
  113        1.005   1.386   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.766
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.387   0.375   2.767
  122        1.005   1.386   0.374   2.766
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.766
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.764
  131        1.005   1.386   0.374   2.764
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.387   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.766
  146        1.005   1.387   0.374   2.766
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.450   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.451   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.450   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.451   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.451   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.451   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.451   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000   0.000  -0.000
    4        0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000   0.000  -0.000
    9       -0.000   0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000   0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000  -0.000   0.000
   33       -0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000  -0.000  -0.000
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000  -0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000  -0.000
   65       -0.000   0.000  -0.000  -0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000  -0.000   0.000   0.000
   69       -0.000  -0.000  -0.000  -0.000
   70       -0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000  -0.000   0.000
   72        0.000  -0.000   0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76        0.000  -0.000   0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000  -0.000  -0.000  -0.000
   80        0.000  -0.000  -0.000  -0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000  -0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.000   0.000   0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000   0.000
   94        0.000  -0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000   0.000  -0.000  -0.000
  103        0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000   0.000
  106       -0.000   0.000  -0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000  -0.000
  111       -0.000  -0.000   0.000  -0.000
  112        0.000  -0.000   0.000   0.000
  113       -0.000   0.000  -0.000   0.000
  114       -0.000  -0.000  -0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000  -0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000   0.000  -0.000  -0.000
  121       -0.000   0.000  -0.000  -0.000
  122       -0.000   0.000   0.000   0.000
  123        0.000  -0.000   0.000  -0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000   0.000
  129        0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000   0.000
  131       -0.000   0.000   0.000   0.000
  132        0.000  -0.000   0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141        0.000   0.000  -0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000   0.000  -0.000   0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000  -0.000   0.000  -0.000
  155       -0.000  -0.000   0.000  -0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000   0.000   0.000   0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169        0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000   0.000
  200       -0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218        0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229       -0.000  -0.000   0.000  -0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000  -0.000   0.000  -0.000
  257        0.000  -0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271       -0.000  -0.000   0.000  -0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281        0.000   0.000   0.000   0.000
  282       -0.000   0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000   0.000   0.000   0.000
  287        0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1294: real time      0.1300
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8104: real time      1.8205
    FORCOR:  cpu time      1.1831: real time      1.1862
    FORHAR:  cpu time      0.0704: real time      0.0706
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36688674 eV

  energy  without entropy=    -1823.36688674  energy(sigma->0) =    -1823.36688674
 
 d Force = 0.8432087E-03[-0.147E-03, 0.183E-02]  d Energy = 0.1015585E-02-0.172E-03
 d Force = 0.1596568E-03[-0.220E-02, 0.252E-02]  d Ewald  = 0.1495236E-03 0.101E-04


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


    POTLOK:  cpu time      1.1393: real time      1.1423


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.013950    0.006717
  FORCE total and by dimension    0.116336    0.012168
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.001016  1 .order   -0.000843   -0.001833    0.000147
  (g-gl).g = 0.166E-02      g.g   = 0.157E-02  gl.gl    = 0.310E-02
 g(Force)  = 0.157E-02   g(Stress)= 0.000E+00 ortho     =-0.314E-03
 gamma     =   0.53451
 trial     =   1.30752
 opt step  =   1.21074  (harmonic =   1.21074) maximal distance =0.00179360
 next E    = -1823.366720   (d E  =  -0.00085)


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


    WAVPRE:  cpu time      0.0610: real time      0.0665
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135703.81 KBytes
  max/ min on nodes  :       7005.77       4279.60

    ORTHCH:  cpu time      0.7166: real time      0.7206
     LOOP+:  cpu time     23.3272: real time     23.4741


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1410: real time      0.1420
    SETDIJ:  cpu time      0.9871: real time      0.9894
     EDDAV:  cpu time      6.8377: real time      6.8833
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1353: real time      0.1358
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.1043: real time      8.1538

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1237890E-04  (-0.3533315E-03)
 number of electron    1199.9999735 magnetization      -0.0000000
 augmentation part      -31.6718211 magnetization      -0.0000014

  free energy =  -0.182336684918E+04  energy without entropy=  -0.182336684918E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1488: real time      0.1664
    SETDIJ:  cpu time      1.0019: real time      1.0044
    EDDIAG:  cpu time      0.7981: real time      0.8026
  RMM-DIIS:  cpu time      2.1335: real time      2.1493
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      4.2393: real time      4.2804

 eigenvalue-minimisations  :  1886
 total energy-change (2. order) :-0.6465598E-05  (-0.8224263E-05)
 number of electron    1199.9999735 magnetization      -0.0000000
 augmentation part      -31.6718211 magnetization      -0.0000014

  free energy =  -0.182336685564E+04  energy without entropy=  -0.182336685564E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.766
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.764
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.764
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.764
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.766
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.766
   58        1.005   1.387   0.374   2.766
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.766
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.764
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.387   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.764
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.766
   86        1.005   1.387   0.374   2.766
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.764
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.764
   96        1.005   1.386   0.374   2.765
   97        1.005   1.385   0.374   2.764
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.764
  100        1.005   1.386   0.374   2.764
  101        1.005   1.385   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.387   0.374   2.766
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.387   0.374   2.766
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.385   0.373   2.763
  113        1.005   1.386   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.766
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.387   0.374   2.767
  122        1.005   1.387   0.374   2.766
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.764
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.766
  146        1.005   1.386   0.374   2.766
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000   0.000  -0.000   0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000  -0.000   0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9        0.000  -0.000   0.000   0.000
   10        0.000   0.000  -0.000   0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17        0.000  -0.000  -0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27        0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000   0.000  -0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000  -0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40       -0.000   0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000  -0.000  -0.000
   47       -0.000   0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000  -0.000  -0.000
   50       -0.000   0.000  -0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000  -0.000  -0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000  -0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000   0.000   0.000
   67        0.000  -0.000   0.000  -0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000   0.000  -0.000  -0.000
   71        0.000   0.000  -0.000   0.000
   72        0.000  -0.000  -0.000   0.000
   73        0.000  -0.000  -0.000   0.000
   74        0.000  -0.000  -0.000   0.000
   75       -0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000  -0.000   0.000
   78        0.000   0.000  -0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000   0.000
   81       -0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000   0.000  -0.000  -0.000
   88       -0.000   0.000  -0.000   0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000  -0.000   0.000
   97       -0.000  -0.000   0.000  -0.000
   98       -0.000   0.000  -0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102       -0.000  -0.000  -0.000  -0.000
  103        0.000   0.000  -0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109       -0.000   0.000  -0.000   0.000
  110        0.000  -0.000   0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000   0.000   0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000   0.000  -0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117       -0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000  -0.000   0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000  -0.000
  124        0.000   0.000  -0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000  -0.000   0.000  -0.000
  129        0.000  -0.000  -0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000  -0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134       -0.000  -0.000  -0.000  -0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000  -0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140        0.000   0.000   0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.000   0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145        0.000   0.000  -0.000   0.000
  146        0.000  -0.000   0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000   0.000  -0.000   0.000
  149       -0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000   0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000   0.000   0.000   0.000
  183        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190        0.000   0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000  -0.000   0.000  -0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225       -0.000  -0.000   0.000  -0.000
  226        0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229       -0.000   0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237       -0.000  -0.000   0.000  -0.000
  238       -0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000   0.000   0.000   0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000   0.000   0.000   0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256       -0.000  -0.000   0.000  -0.000
  257       -0.000   0.000   0.000   0.000
  258       -0.000  -0.000   0.000  -0.000
  259        0.000   0.000   0.000   0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270       -0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000  -0.000   0.000  -0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000   0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1284: real time      0.1290
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.8423: real time      1.8541
    FORCOR:  cpu time      1.1794: real time      1.1827
    FORHAR:  cpu time      0.0696: real time      0.0698
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1823.36685564 eV

  energy  without entropy=    -1823.36685564  energy(sigma->0) =    -1823.36685564
 
 d Force =-0.1268190E-05[-0.134E-04, 0.108E-04]  d Energy =-0.3109839E-04 0.298E-04
 d Force = 0.1498680E-03[ 0.137E-03, 0.163E-03]  d Ewald  = 0.1507467E-03-0.879E-06


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


    POTLOK:  cpu time      1.1430: real time      1.1462


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.013636    0.006838
  FORCE total and by dimension    0.118440    0.012271
  Stress total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     16.7868: real time     16.9347
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.386   0.374   2.766
    2        1.005   1.386   0.374   2.765
    3        1.005   1.386   0.374   2.765
    4        1.005   1.386   0.374   2.765
    5        1.005   1.386   0.374   2.765
    6        1.005   1.386   0.374   2.765
    7        1.005   1.386   0.374   2.765
    8        1.005   1.386   0.374   2.766
    9        1.005   1.386   0.374   2.765
   10        1.005   1.386   0.374   2.764
   11        1.005   1.386   0.374   2.765
   12        1.005   1.386   0.374   2.765
   13        1.005   1.387   0.374   2.766
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.766
   16        1.005   1.386   0.374   2.765
   17        1.005   1.386   0.374   2.765
   18        1.005   1.386   0.374   2.765
   19        1.005   1.386   0.374   2.765
   20        1.005   1.386   0.374   2.765
   21        1.005   1.386   0.374   2.765
   22        1.005   1.386   0.374   2.765
   23        1.005   1.386   0.374   2.765
   24        1.005   1.386   0.374   2.765
   25        1.005   1.386   0.374   2.765
   26        1.005   1.386   0.374   2.765
   27        1.005   1.386   0.374   2.765
   28        1.005   1.386   0.374   2.765
   29        1.005   1.386   0.374   2.765
   30        1.005   1.386   0.374   2.765
   31        1.005   1.386   0.374   2.765
   32        1.005   1.386   0.374   2.765
   33        1.005   1.386   0.374   2.765
   34        1.005   1.386   0.374   2.764
   35        1.005   1.386   0.374   2.765
   36        1.005   1.386   0.374   2.765
   37        1.005   1.386   0.374   2.765
   38        1.005   1.386   0.374   2.765
   39        1.005   1.386   0.374   2.765
   40        1.005   1.386   0.374   2.765
   41        1.005   1.386   0.374   2.765
   42        1.005   1.386   0.374   2.765
   43        1.005   1.386   0.374   2.765
   44        1.005   1.386   0.374   2.765
   45        1.005   1.386   0.374   2.765
   46        1.005   1.386   0.374   2.765
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.765
   49        1.005   1.386   0.374   2.765
   50        1.005   1.386   0.374   2.765
   51        1.005   1.386   0.374   2.764
   52        1.005   1.386   0.374   2.765
   53        1.005   1.386   0.374   2.764
   54        1.005   1.386   0.374   2.765
   55        1.005   1.387   0.374   2.766
   56        1.005   1.386   0.374   2.765
   57        1.005   1.386   0.374   2.766
   58        1.005   1.387   0.374   2.766
   59        1.005   1.386   0.374   2.765
   60        1.005   1.386   0.374   2.765
   61        1.005   1.386   0.374   2.766
   62        1.005   1.386   0.374   2.765
   63        1.005   1.386   0.374   2.765
   64        1.005   1.386   0.374   2.764
   65        1.005   1.386   0.374   2.765
   66        1.005   1.386   0.374   2.765
   67        1.005   1.386   0.374   2.765
   68        1.005   1.386   0.374   2.765
   69        1.005   1.386   0.374   2.765
   70        1.005   1.386   0.374   2.765
   71        1.005   1.386   0.374   2.765
   72        1.005   1.386   0.374   2.765
   73        1.005   1.387   0.374   2.766
   74        1.005   1.386   0.374   2.765
   75        1.005   1.387   0.374   2.766
   76        1.005   1.386   0.374   2.765
   77        1.005   1.387   0.374   2.766
   78        1.005   1.386   0.374   2.765
   79        1.005   1.386   0.374   2.765
   80        1.005   1.386   0.374   2.765
   81        1.005   1.386   0.374   2.765
   82        1.005   1.386   0.374   2.765
   83        1.005   1.386   0.374   2.764
   84        1.005   1.386   0.374   2.765
   85        1.005   1.386   0.374   2.766
   86        1.005   1.387   0.374   2.766
   87        1.005   1.386   0.374   2.765
   88        1.005   1.386   0.374   2.765
   89        1.005   1.386   0.374   2.765
   90        1.005   1.386   0.374   2.765
   91        1.005   1.386   0.374   2.765
   92        1.005   1.386   0.374   2.765
   93        1.005   1.386   0.374   2.764
   94        1.005   1.386   0.374   2.765
   95        1.005   1.386   0.374   2.764
   96        1.005   1.386   0.374   2.765
   97        1.005   1.385   0.374   2.764
   98        1.005   1.386   0.374   2.765
   99        1.005   1.386   0.374   2.764
  100        1.005   1.386   0.374   2.764
  101        1.005   1.385   0.374   2.764
  102        1.005   1.386   0.374   2.765
  103        1.005   1.387   0.374   2.766
  104        1.005   1.386   0.374   2.765
  105        1.005   1.386   0.374   2.765
  106        1.005   1.387   0.374   2.766
  107        1.005   1.386   0.374   2.765
  108        1.005   1.386   0.374   2.765
  109        1.005   1.386   0.374   2.765
  110        1.005   1.386   0.374   2.765
  111        1.005   1.386   0.374   2.765
  112        1.005   1.385   0.373   2.763
  113        1.005   1.386   0.374   2.764
  114        1.005   1.386   0.374   2.765
  115        1.005   1.386   0.374   2.765
  116        1.005   1.386   0.374   2.765
  117        1.005   1.386   0.374   2.765
  118        1.005   1.386   0.374   2.766
  119        1.005   1.386   0.374   2.765
  120        1.005   1.386   0.374   2.765
  121        1.005   1.387   0.374   2.767
  122        1.005   1.387   0.374   2.766
  123        1.005   1.386   0.374   2.765
  124        1.005   1.386   0.374   2.765
  125        1.005   1.386   0.374   2.765
  126        1.005   1.386   0.374   2.765
  127        1.005   1.386   0.374   2.765
  128        1.005   1.386   0.374   2.765
  129        1.005   1.386   0.374   2.765
  130        1.005   1.386   0.374   2.764
  131        1.005   1.386   0.374   2.765
  132        1.005   1.386   0.374   2.765
  133        1.005   1.386   0.374   2.765
  134        1.005   1.386   0.374   2.765
  135        1.005   1.386   0.374   2.765
  136        1.005   1.386   0.374   2.766
  137        1.005   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.005   1.386   0.374   2.765
  141        1.005   1.386   0.374   2.765
  142        1.005   1.386   0.374   2.765
  143        1.005   1.386   0.374   2.765
  144        1.005   1.386   0.374   2.765
  145        1.005   1.386   0.374   2.766
  146        1.005   1.386   0.374   2.766
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.005   1.387   0.374   2.766
  150        1.005   1.386   0.374   2.765
  151        1.239   2.451   0.000   3.690
  152        1.239   2.451   0.000   3.690
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.239   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.690
  157        1.239   2.451   0.000   3.690
  158        1.239   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.690
  160        1.239   2.451   0.000   3.690
  161        1.239   2.451   0.000   3.690
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.451   0.000   3.690
  165        1.239   2.451   0.000   3.690
  166        1.239   2.451   0.000   3.690
  167        1.239   2.451   0.000   3.690
  168        1.239   2.451   0.000   3.690
  169        1.239   2.450   0.000   3.690
  170        1.239   2.451   0.000   3.690
  171        1.239   2.451   0.000   3.690
  172        1.239   2.450   0.000   3.690
  173        1.239   2.450   0.000   3.690
  174        1.239   2.450   0.000   3.690
  175        1.239   2.450   0.000   3.690
  176        1.239   2.450   0.000   3.690
  177        1.239   2.450   0.000   3.690
  178        1.239   2.451   0.000   3.690
  179        1.239   2.451   0.000   3.690
  180        1.239   2.451   0.000   3.690
  181        1.239   2.451   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.239   2.451   0.000   3.690
  184        1.239   2.450   0.000   3.690
  185        1.239   2.450   0.000   3.690
  186        1.239   2.450   0.000   3.690
  187        1.239   2.450   0.000   3.690
  188        1.239   2.451   0.000   3.690
  189        1.239   2.450   0.000   3.690
  190        1.239   2.451   0.000   3.690
  191        1.239   2.450   0.000   3.690
  192        1.239   2.450   0.000   3.690
  193        1.239   2.451   0.000   3.690
  194        1.239   2.450   0.000   3.690
  195        1.239   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.450   0.000   3.690
  198        1.239   2.450   0.000   3.690
  199        1.239   2.451   0.000   3.690
  200        1.239   2.451   0.000   3.690
  201        1.239   2.451   0.000   3.690
  202        1.239   2.450   0.000   3.690
  203        1.239   2.450   0.000   3.690
  204        1.239   2.450   0.000   3.690
  205        1.239   2.451   0.000   3.690
  206        1.239   2.451   0.000   3.690
  207        1.239   2.451   0.000   3.690
  208        1.239   2.451   0.000   3.690
  209        1.239   2.451   0.000   3.690
  210        1.239   2.451   0.000   3.690
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.690
  214        1.239   2.450   0.000   3.690
  215        1.239   2.450   0.000   3.690
  216        1.239   2.450   0.000   3.690
  217        1.239   2.451   0.000   3.690
  218        1.239   2.451   0.000   3.690
  219        1.239   2.451   0.000   3.690
  220        1.239   2.451   0.000   3.690
  221        1.239   2.451   0.000   3.690
  222        1.239   2.451   0.000   3.690
  223        1.239   2.451   0.000   3.690
  224        1.239   2.451   0.000   3.690
  225        1.239   2.451   0.000   3.690
  226        1.239   2.451   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.451   0.000   3.690
  229        1.239   2.451   0.000   3.690
  230        1.239   2.451   0.000   3.690
  231        1.239   2.450   0.000   3.690
  232        1.239   2.450   0.000   3.690
  233        1.239   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.451   0.000   3.690
  236        1.239   2.451   0.000   3.690
  237        1.239   2.451   0.000   3.690
  238        1.239   2.451   0.000   3.690
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.451   0.000   3.690
  244        1.239   2.451   0.000   3.690
  245        1.239   2.451   0.000   3.690
  246        1.239   2.450   0.000   3.690
  247        1.239   2.450   0.000   3.690
  248        1.239   2.451   0.000   3.690
  249        1.239   2.450   0.000   3.690
  250        1.239   2.450   0.000   3.690
  251        1.239   2.450   0.000   3.690
  252        1.239   2.451   0.000   3.690
  253        1.239   2.451   0.000   3.690
  254        1.239   2.451   0.000   3.690
  255        1.239   2.451   0.000   3.690
  256        1.239   2.451   0.000   3.690
  257        1.239   2.451   0.000   3.690
  258        1.239   2.451   0.000   3.690
  259        1.239   2.450   0.000   3.690
  260        1.239   2.450   0.000   3.690
  261        1.239   2.450   0.000   3.690
  262        1.239   2.451   0.000   3.690
  263        1.239   2.451   0.000   3.690
  264        1.239   2.451   0.000   3.690
  265        1.239   2.451   0.000   3.690
  266        1.239   2.451   0.000   3.690
  267        1.239   2.451   0.000   3.690
  268        1.239   2.450   0.000   3.690
  269        1.239   2.450   0.000   3.690
  270        1.239   2.450   0.000   3.690
  271        1.239   2.451   0.000   3.690
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.239   2.451   0.000   3.690
  275        1.239   2.450   0.000   3.690
  276        1.239   2.451   0.000   3.690
  277        1.239   2.450   0.000   3.690
  278        1.239   2.451   0.000   3.690
  279        1.239   2.450   0.000   3.690
  280        1.239   2.450   0.000   3.690
  281        1.239   2.451   0.000   3.690
  282        1.239   2.451   0.000   3.690
  283        1.239   2.451   0.000   3.690
  284        1.239   2.451   0.000   3.690
  285        1.239   2.451   0.000   3.690
  286        1.239   2.451   0.000   3.690
  287        1.239   2.451   0.000   3.690
  288        1.239   2.451   0.000   3.690
  289        1.239   2.451   0.000   3.690
  290        1.239   2.451   0.000   3.690
  291        1.239   2.450   0.000   3.690
  292        1.239   2.451   0.000   3.690
  293        1.239   2.451   0.000   3.690
  294        1.239   2.451   0.000   3.690
  295        1.239   2.450   0.000   3.690
  296        1.239   2.451   0.000   3.690
  297        1.239   2.451   0.000   3.690
  298        1.239   2.451   0.000   3.690
  299        1.239   2.451   0.000   3.690
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        336.648 575.502  56.092 968.242



 magnetization (x)

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

 total amount of memory used by VASP MPI-rank0    68961. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7641. 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):     1207.510
                            User time (sec):     1199.889
                          System time (sec):        7.621
                         Elapsed time (sec):     1221.316
  
                   Maximum memory used (kb):      480308.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       466066
                          Major page faults:            0
                 Voluntary context switches:        18303
