 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.29  10:33:15
 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  0.067  0.131  0.328- 286 1.90 229 1.96 226 2.00 152 2.03  73 3.01  16 3.18  79 3.19  19 3.20
                           136 3.21  80 3.22  61 3.23  13 3.24 137 3.25  77 3.27   4 3.27  76 3.29
   2  0.063  0.126  0.663- 230 1.90 287 1.97 153 1.98 227 1.99  77 3.14 137 3.15  20 3.16   5 3.17
                            74 3.20  81 3.22  62 3.22  14 3.23  78 3.24  17 3.25 138 3.25  80 3.28
   3  0.073  0.134  0.999- 151 1.95 228 1.96 231 1.99 288 2.01  78 3.12  76 3.13  79 3.13  21 3.16
                             6 3.19  81 3.21 136 3.21  15 3.22  18 3.24  75 3.24 138 3.26  63 3.32
   4  0.063  0.332  0.336- 289 1.91 155 1.98 229 2.00 232 2.00  83 3.12  80 3.14 139 3.14   7 3.15
                            61 3.19  19 3.20 140 3.22  64 3.26  82 3.26   1 3.27  22 3.31  79 3.33
   5  0.074  0.328  0.667- 230 1.94 290 1.95 156 1.95 233 1.97  23 3.03  81 3.07   2 3.17  20 3.17
                            80 3.20  62 3.20  83 3.21  65 3.22  84 3.24 140 3.29 141 3.30   8 3.34
   6  0.071  0.331  0.996- 234 1.96 291 1.96 231 1.97 154 2.02 141 3.12  21 3.12  79 3.16  81 3.17
                             3 3.19  82 3.20  24 3.21  84 3.21  66 3.22  63 3.25   9 3.28 139 3.32
   7  0.062  0.527  0.336- 235 1.95 158 1.95 232 1.97 292 2.00  22 3.12   4 3.15  83 3.17  85 3.17
                            10 3.19  64 3.21  86 3.21 143 3.23  67 3.28  82 3.31 142 3.33
   8  0.063  0.530  0.672- 293 1.91 236 1.96 159 1.97 233 2.01  65 3.09  84 3.14  68 3.19  11 3.21
                            87 3.21  86 3.23 144 3.23  23 3.25  26 3.25 143 3.25  83 3.29   5 3.34
   9  0.073  0.536  0.997- 237 1.94 294 1.94 234 2.00 157 2.01  27 3.04 144 3.07  87 3.17  84 3.18
                            82 3.21  85 3.21  12 3.22  24 3.26  66 3.28 142 3.28   6 3.28
  10  0.072  0.730  0.327- 235 1.94 238 1.97 295 1.97 161 2.05  85 3.07  70 3.12   7 3.19  25 3.19
                            88 3.21 145 3.23  86 3.23  13 3.27 146 3.30  67 3.33  28 3.35
  11  0.070  0.733  0.668- 239 1.91 296 1.96 236 1.96 162 1.96  26 3.14 146 3.15  86 3.16  29 3.16
                            14 3.16  87 3.16   8 3.21  89 3.24 147 3.24  71 3.30  68 3.34
  12  0.053  0.725  0.008- 160 1.94 297 1.95 240 1.97 237 2.00 145 3.04  88 3.13  72 3.17  69 3.19
                            90 3.20  15 3.21   9 3.22 147 3.25  85 3.28  87 3.32
  13  0.082  0.937  0.332- 226 1.88 238 1.99 164 1.99 298 2.00  28 3.09  88 3.19  73 3.19  70 3.21
                            77 3.22  89 3.22  76 3.24   1 3.24  16 3.24  10 3.27 148 3.28
  14  0.066  0.927  0.671- 165 1.96 299 1.98 239 2.00 227 2.00 150 3.04 149 3.09  11 3.16  29 3.19
                            89 3.23   2 3.23  78 3.25  17 3.27  77 3.33  74 3.33  71 3.35  90 3.36
  15  0.069  0.932  0.996- 228 1.94 240 1.96 163 1.97 300 1.99  90 3.02  76 3.11  75 3.12  78 3.18
                            88 3.20  12 3.21  18 3.22   3 3.22  30 3.23 150 3.25 148 3.26
  16  0.272  0.148  0.328- 244 1.86 167 1.95 226 2.03 241 2.06  95 2.97  19 3.08  94 3.09   1 3.18
                            91 3.22  31 3.24  13 3.24  76 3.31  77 3.32  28 3.34  92 3.35
  17  0.267  0.131  0.670- 227 1.97 168 2.00 242 2.01 245 2.03  20 3.00  93 3.13  35 3.19  78 3.20
                            29 3.23   2 3.25  77 3.25  96 3.27  14 3.27  32 3.27  92 3.29
  18  0.271  0.129  0.003- 166 1.92 228 1.95 246 2.01 243 2.01  76 3.10  91 3.11  30 3.17  36 3.19
                            15 3.22  96 3.23   3 3.24  93 3.26  33 3.26  78 3.28  94 3.34  21 3.35
  19  0.261  0.333  0.321- 244 1.79 229 1.94 247 1.98 170 2.06  94 3.06  16 3.08  79 3.10   4 3.20
                             1 3.20  37 3.24  95 3.24  97 3.25  80 3.27  34 3.34  22 3.36
  20  0.265  0.317  0.668- 245 1.94 171 1.98 230 1.99 248 2.06  17 3.00   2 3.16  35 3.17   5 3.17
                            81 3.18  96 3.20  99 3.26  34 3.28  38 3.30  23 3.31  80 3.31  95 3.31
  21  0.266  0.334  0.996- 249 1.91 231 1.94 246 1.98 169 2.02  97 3.10  24 3.10   6 3.12  96 3.14
                             3 3.16  99 3.18  39 3.19  36 3.23  79 3.24  81 3.25  94 3.30  18 3.35
  22  0.263  0.542  0.332- 250 1.89 232 1.95 247 1.96 173 1.99 101 2.95  25 3.07   7 3.12  37 3.15
                            40 3.15  82 3.23  83 3.26  34 3.31   4 3.31 100 3.32  19 3.36
  23  0.259  0.519  0.672- 174 1.88 248 1.94 233 1.95 251 2.15   5 3.03  84 3.05  98 3.10  99 3.10
                            34 3.14   8 3.25 102 3.26  83 3.30  20 3.31
  24  0.271  0.529  0.996- 249 1.90 172 1.97 234 1.97 252 1.97  97 2.98  39 3.05 102 3.08  21 3.10
                            42 3.16 100 3.20  27 3.21   6 3.21  99 3.21  84 3.22   9 3.26  82 3.26
  25  0.275  0.739  0.328- 250 1.96 253 1.97 235 2.01 176 2.03  40 2.84  22 3.07 103 3.11 101 3.13
                            85 3.18 104 3.19  10 3.19  43 3.25  28 3.27 100 3.29
  26  0.265  0.733  0.664- 236 1.93 177 1.95 254 1.96 251 2.15  11 3.14  29 3.17 105 3.18  44 3.21
                            86 3.22 104 3.23  87 3.25   8 3.25 101 3.26  41 3.32 102 3.35
  27  0.263  0.724  0.999- 252 1.88 255 1.93 175 1.98 237 2.02   9 3.04 100 3.07 102 3.14  87 3.16
                            45 3.20  24 3.21  42 3.26  85 3.26 103 3.26 105 3.28  30 3.28
  28  0.276  0.942  0.331- 241 1.89 253 1.94 179 1.98 238 2.01  13 3.09  43 3.14  91 3.15  92 3.17
                           103 3.18  31 3.20 104 3.22  25 3.27  89 3.28  88 3.30  16 3.34  10 3.35
  29  0.265  0.930  0.664- 239 1.96 254 1.97 180 1.99 242 1.99  89 3.05  44 3.15  11 3.16  26 3.17
                            14 3.19 104 3.21 105 3.23  17 3.23  92 3.25  93 3.26  32 3.28
  30  0.269  0.931  0.003- 178 1.91 240 1.98 255 1.98 243 2.01  90 3.04 103 3.09  88 3.13  45 3.14
                            18 3.17  15 3.23  91 3.26 105 3.27  33 3.28  27 3.28  93 3.34
  31  0.471  0.144  0.328- 259 1.90 241 1.96 256 1.97 182 1.99 109 3.03 110 3.03  49 3.10  91 3.13
                            46 3.18  28 3.20  43 3.21 106 3.23  16 3.24  92 3.26 107 3.35
  32  0.471  0.132  0.662- 257 1.93 260 1.94 242 1.99 183 2.01  47 3.13  44 3.14  35 3.17  92 3.18
                            93 3.20 107 3.21 108 3.24  50 3.26  17 3.27 111 3.28 110 3.28  29 3.28
  33  0.475  0.132  0.001- 181 1.96 258 1.96 261 1.99 243 2.01  51 3.16  48 3.16 109 3.22 108 3.22
                           111 3.23  91 3.23  45 3.24  18 3.26 106 3.26  30 3.28  36 3.30  93 3.30
  34  0.316  0.458  0.502- 170 1.92 173 1.95 248 2.04 188 2.15  98 2.58  80 3.04  83 3.07  23 3.14
                           101 3.17  95 3.25  20 3.28 113 3.30  22 3.31  19 3.34
  35  0.467  0.328  0.664- 186 1.97 260 1.99 245 1.99 263 1.99  38 3.11  53 3.16  20 3.17  32 3.17
                            17 3.19 110 3.24 111 3.27  50 3.27  96 3.27 114 3.32
  36  0.465  0.331  0.005- 184 1.90 246 1.93 264 1.93 261 2.00  94 3.10 114 3.12  54 3.13  96 3.14
                           109 3.17  18 3.19  21 3.23 112 3.26  39 3.27  33 3.30  51 3.32 111 3.35
  37  0.456  0.540  0.311- 247 1.85 262 1.89 265 2.08 188 2.50 116 2.61 115 2.96 112 2.97  97 3.04
                            22 3.15  19 3.24  52 3.28 113 3.28  40 3.33
  38  0.470  0.522  0.669- 263 1.93 266 1.94 189 1.97 248 2.05  98 2.70  53 3.05  35 3.11  99 3.13
                           114 3.16 117 3.19  20 3.30  56 3.32
  39  0.463  0.533  0.999- 249 1.90 264 1.92 267 1.94 187 2.02  97 3.05  24 3.05  42 3.09 114 3.11
                            21 3.19  99 3.19  57 3.19  36 3.27  54 3.28 117 3.29 112 3.30 115 3.30
  40  0.453  0.744  0.333- 250 1.85 268 1.94 191 2.02 265 2.04 116 2.66  25 2.84  43 3.09  22 3.15
                           119 3.17 101 3.19 100 3.21  58 3.23 118 3.26  37 3.33
  41  0.475  0.742  0.680- 192 1.87 269 1.96 266 2.02 251 2.13  98 2.54 117 2.99 120 3.03  59 3.15
                            44 3.19 102 3.20 119 3.27  56 3.30  26 3.32
  42  0.466  0.727  0.995- 252 1.93 267 1.97 190 1.98 270 1.98 120 3.06 100 3.07  39 3.09 102 3.12
                            24 3.16  57 3.17 115 3.21  45 3.22 117 3.23  27 3.26 118 3.29  60 3.36
  43  0.472  0.944  0.330- 256 1.90 268 1.94 253 1.98 194 2.04 106 2.97  46 3.08 107 3.09  40 3.09
                            28 3.14  58 3.21  31 3.21  25 3.25 104 3.25 103 3.29 118 3.32 119 3.35
  44  0.462  0.933  0.667- 195 1.90 257 1.94 254 1.96 269 1.98 108 3.13 105 3.14  32 3.14  29 3.15
                            41 3.19  26 3.21 107 3.23 104 3.23 119 3.24  59 3.27  47 3.29 120 3.34
  45  0.460  0.924  0.999- 255 1.97 258 1.97 270 2.00 193 2.05 120 3.07  30 3.14 118 3.16 105 3.19
                            27 3.20 103 3.21  42 3.22  33 3.24 108 3.26 106 3.31  48 3.35
  46  0.664  0.135  0.337- 256 1.93 197 1.95 274 1.98 271 2.00  43 3.08 107 3.10 106 3.17  64 3.18
                            31 3.18 125 3.19 124 3.22  58 3.27 121 3.28  49 3.28 122 3.28  61 3.29
  47  0.667  0.137  0.663- 257 1.93 275 1.95 198 1.96 272 1.99 125 3.11  32 3.13  50 3.13  59 3.21
                           107 3.21 123 3.23 108 3.24  62 3.25  65 3.27 122 3.27 126 3.28  44 3.29
  48  0.671  0.129  0.996- 273 1.94 276 1.95 196 1.98 258 2.05 121 3.10  63 3.12 123 3.12  33 3.16
                           126 3.19  60 3.22  51 3.23 108 3.23  66 3.24 106 3.34 124 3.35  45 3.35
  49  0.662  0.338  0.335- 259 1.91 277 1.94 274 1.98 200 1.99 128 2.96 110 3.09  31 3.10  67 3.14
                           127 3.14 109 3.20 124 3.22  64 3.25  46 3.28  52 3.30 125 3.34
  50  0.674  0.335  0.668- 260 1.94 275 1.97 278 1.97 201 1.98  68 3.06 129 3.12  47 3.13 126 3.19
                           111 3.19  53 3.19 125 3.19  32 3.26  35 3.27  65 3.28 128 3.29
  51  0.670  0.330  0.004- 199 1.92 276 1.96 261 1.97 279 1.97  69 3.08 124 3.10  33 3.16  54 3.18
                           126 3.19 109 3.22 127 3.22  66 3.23 111 3.23  48 3.23  36 3.32
  52  0.661  0.541  0.324- 262 1.93 280 1.96 203 2.01 277 2.02 112 3.00 113 3.08  55 3.09 130 3.14
                           127 3.15 131 3.19  37 3.28 128 3.29  49 3.30  67 3.31
  53  0.661  0.526  0.661- 278 1.94 281 1.96 263 1.98 204 2.04  38 3.05 129 3.14  71 3.14  35 3.16
                           131 3.16 132 3.17  50 3.19  56 3.21 128 3.22  68 3.25
  54  0.661  0.523  0.997- 279 1.92 282 1.97 264 2.00 202 2.02  69 3.11  36 3.13 114 3.14  72 3.15
                           132 3.18  51 3.18 129 3.23 127 3.24 130 3.28  39 3.28  57 3.29 112 3.31
  55  0.691  0.747  0.331- 280 1.92 283 1.93 206 1.99 265 2.23 116 2.53  52 3.09 134 3.10  73 3.11
                            70 3.16 131 3.17 133 3.19 130 3.20  58 3.22 115 3.35
  56  0.674  0.731  0.664- 281 1.89 284 1.95 207 1.98 266 2.03  71 3.08  74 3.12 131 3.14 134 3.14
                           135 3.17 117 3.19 132 3.19  53 3.21  41 3.30  38 3.32
  57  0.664  0.728  0.992- 282 1.93 267 1.94 285 1.97 205 2.02  72 3.13 135 3.15 117 3.16  42 3.17
                            60 3.19  39 3.19 132 3.19 130 3.22 115 3.25  54 3.29  75 3.32
  58  0.665  0.932  0.327- 268 1.95 283 1.99 209 2.01 271 2.02 118 3.15  43 3.21  55 3.22 122 3.22
                           121 3.22  40 3.23 133 3.24  61 3.24  46 3.27 119 3.31 134 3.35
  59  0.669  0.939  0.678- 210 1.91 272 1.95 269 1.99 284 2.05 123 2.98 135 3.14  41 3.15  74 3.16
                            47 3.21  62 3.22 120 3.22 122 3.24  44 3.27 119 3.36
  60  0.678  0.933  0.995- 285 1.94 273 1.94 208 1.99 270 2.01  63 3.13 135 3.18 133 3.18  75 3.19
                           123 3.19  57 3.19 120 3.20  48 3.22 118 3.24 121 3.29  42 3.36
  61  0.867  0.132  0.331- 286 1.96 212 1.98 289 1.98 271 2.01 139 3.11   4 3.19 137 3.22   1 3.23
                            58 3.24  73 3.24 140 3.25 121 3.26 136 3.26  64 3.27 122 3.27  46 3.29
  62  0.869  0.137  0.663- 290 1.92 287 1.96 272 2.00 213 2.00 140 3.07  65 3.10   5 3.20 122 3.21
                            59 3.22 137 3.22   2 3.22  47 3.25  74 3.25 138 3.25 123 3.27 141 3.27
  63  0.866  0.133  0.000- 273 1.91 291 1.95 211 2.00 288 2.03  48 3.12  60 3.13  66 3.15 141 3.15
                           136 3.18 121 3.19 138 3.20 139 3.23   6 3.25 123 3.27   3 3.32  75 3.34
  64  0.861  0.332  0.321- 274 1.93 289 1.95 292 2.00 215 2.10 124 3.02 142 3.11 139 3.12  46 3.18
                            67 3.21   7 3.21  49 3.25   4 3.26  61 3.27 125 3.33
  65  0.877  0.333  0.671- 290 1.92 293 1.95 216 1.99 275 1.99   8 3.09  62 3.10 140 3.16 143 3.18
                           141 3.18  68 3.22   5 3.22 126 3.25  47 3.27 125 3.27  50 3.28 144 3.31
  66  0.871  0.331  0.008- 214 1.93 291 1.95 276 2.00 294 2.00 142 3.04  63 3.15 139 3.17 144 3.21
                             6 3.22  51 3.23 124 3.24  48 3.24 141 3.25  69 3.27   9 3.28 126 3.29
  67  0.860  0.530  0.339- 277 1.95 218 1.97 292 1.98 295 2.05 128 3.08  49 3.14  70 3.18  64 3.21
                           146 3.21 143 3.22 127 3.24   7 3.28 145 3.30  52 3.31  10 3.33 142 3.36
  68  0.863  0.526  0.662- 278 1.95 293 1.96 219 1.98 296 1.98  50 3.06 143 3.10 129 3.12  71 3.15
                             8 3.19 146 3.20  65 3.22  53 3.25 147 3.28  11 3.34 128 3.36
  69  0.856  0.526  0.998- 279 1.94 217 1.97 297 1.99 294 2.01  51 3.08  54 3.11 144 3.11  72 3.16
                           142 3.17  12 3.19 129 3.21 147 3.23 127 3.25 145 3.27  66 3.27
  70  0.883  0.737  0.338- 295 1.91 221 1.95 298 1.98 280 2.10  10 3.12 146 3.16  55 3.16  67 3.18
                           145 3.18 149 3.18 148 3.19  13 3.21  73 3.25 131 3.33
  71  0.858  0.718  0.672- 222 1.93 281 1.96 296 2.01 299 2.06  56 3.08 147 3.09 132 3.12  53 3.14
                            68 3.15 150 3.15 149 3.22 146 3.27 131 3.29  11 3.30  14 3.35
  72  0.855  0.721  0.997- 220 1.91 282 1.91 297 1.96 300 2.04 130 3.06  57 3.13  54 3.15  69 3.16
                            12 3.17 147 3.20 132 3.20  75 3.21 145 3.25 148 3.33 150 3.33
  73  0.884  0.940  0.335- 286 1.96 298 1.98 224 2.01 283 2.07   1 3.01  55 3.11 137 3.12  13 3.19
                           148 3.22 136 3.22  61 3.24  70 3.25 133 3.32 134 3.35 149 3.35
  74  0.861  0.932  0.669- 225 1.92 287 1.98 284 1.99 299 2.03 135 3.08  56 3.12  59 3.16 150 3.19
                             2 3.20 134 3.21 138 3.22  62 3.25 137 3.28 149 3.28  14 3.33
  75  0.874  0.930  0.996- 300 1.93 288 1.98 223 1.99 285 2.01  15 3.12 133 3.18  60 3.19 136 3.20
                            72 3.21 138 3.22 150 3.24   3 3.24 148 3.26 135 3.26  57 3.32  63 3.34
  76  0.134  0.061  0.158- 163 1.91 166 1.99 151 2.02 226 2.05  18 3.10  15 3.11   3 3.13  88 3.14
                           148 3.19  91 3.21  13 3.24 136 3.26  79 3.29   1 3.29  16 3.31
  77  0.136  0.068  0.500- 227 1.98 167 2.00 152 2.00 164 2.02   2 3.14  95 3.18  80 3.20 137 3.22
                            89 3.22  13 3.22  17 3.25  92 3.25 149 3.27   1 3.27  16 3.32  14 3.33
  78  0.133  0.069  0.835- 153 1.97 168 1.98 165 2.00 228 2.01   3 3.12  81 3.13  15 3.18  17 3.20
                           138 3.22   2 3.24 150 3.25  14 3.25  18 3.28  96 3.28  93 3.33  90 3.33
  79  0.130  0.263  0.162- 154 1.90 151 1.92 169 1.95 229 1.98 139 3.10  19 3.10   3 3.13   6 3.16
                            82 3.18 136 3.18   1 3.19  21 3.24  97 3.28  76 3.29  94 3.31   4 3.33
  80  0.132  0.265  0.494- 152 1.93 170 1.93 155 1.98 230 2.05  34 3.04   4 3.14  83 3.18 137 3.18
                             5 3.20  77 3.20   1 3.22  95 3.24 140 3.25  19 3.27   2 3.28  20 3.31
  81  0.128  0.260  0.829- 153 1.90 231 1.90 156 1.98 171 1.98   5 3.07 138 3.11 141 3.12  78 3.13
                             6 3.17  20 3.18   3 3.21   2 3.22  21 3.25  84 3.28  99 3.32  96 3.36
  82  0.132  0.462  0.163- 154 1.95 157 1.98 172 1.98 232 1.99  97 3.14  85 3.17 139 3.17  79 3.18
                             6 3.20   9 3.21  22 3.23   4 3.26  24 3.26   7 3.31 142 3.32
  83  0.126  0.459  0.499- 173 1.85 155 1.89 158 1.99 233 2.00  34 3.07 101 3.08   4 3.12   7 3.17
                           140 3.17  80 3.18 143 3.19   5 3.21  86 3.26  22 3.26   8 3.29  23 3.30
  84  0.135  0.468  0.832- 159 1.91 234 1.97 174 1.97 156 1.98  23 3.05 102 3.11   8 3.14   9 3.18
                           144 3.19   6 3.21  24 3.22 141 3.23   5 3.24  87 3.26  81 3.28  99 3.30
  85  0.132  0.658  0.171- 157 1.95 235 1.95 175 2.00 160 2.00  10 3.07   7 3.17  82 3.17  25 3.18
                             9 3.21 142 3.22 103 3.24  27 3.26  12 3.28 100 3.28 145 3.31  88 3.32
  86  0.125  0.661  0.502- 161 1.90 158 1.97 236 1.99 176 2.08 146 2.99 101 3.12  11 3.16 143 3.20
                             7 3.21  26 3.22   8 3.23  10 3.23  83 3.26  89 3.26 104 3.34
  87  0.133  0.669  0.835- 162 1.93 237 1.94 159 2.00 177 2.01  90 3.11 105 3.16  27 3.16  11 3.16
                             9 3.17 144 3.21   8 3.21 147 3.22  26 3.25 102 3.25  84 3.26  12 3.32
  88  0.135  0.866  0.162- 163 1.93 238 1.97 178 1.99 160 1.99 103 3.11  12 3.13  30 3.13  76 3.14
                           148 3.15  13 3.19  15 3.20  10 3.21 145 3.29  28 3.30  91 3.31  85 3.32
  89  0.143  0.872  0.503- 239 1.90 179 1.94 164 1.97 161 2.01  29 3.05 104 3.13  92 3.15 149 3.18
                            77 3.22  13 3.22  14 3.23  11 3.24  86 3.26 146 3.27  28 3.28
  90  0.140  0.865  0.847- 240 1.90 180 2.01 165 2.03 162 2.07  15 3.02  30 3.04  87 3.11 105 3.14
                            12 3.20  93 3.26 150 3.26  78 3.33 147 3.34  14 3.36
  91  0.340  0.073  0.167- 166 1.95 241 1.96 178 1.99 181 2.01 109 3.10  18 3.11  31 3.13  28 3.15
                            76 3.21  16 3.22  33 3.23  30 3.26 103 3.26  94 3.27 106 3.27  88 3.31
  92  0.338  0.069  0.498- 182 1.95 242 1.97 167 1.97 179 2.01 110 3.07  89 3.15  28 3.17  32 3.18
                            95 3.20 107 3.24 104 3.24  29 3.25  77 3.25  31 3.26  17 3.29  16 3.35
  93  0.340  0.069  0.829- 183 1.94 168 1.98 243 1.98 180 2.01  17 3.13 108 3.17  96 3.20  32 3.20
                           111 3.21  18 3.26  29 3.26  90 3.26 105 3.28  33 3.30  78 3.33  30 3.34
  94  0.342  0.277  0.169- 244 1.83 184 1.95 169 2.01 166 2.08  19 3.06 112 3.07  16 3.09  36 3.10
                           109 3.16  97 3.18  91 3.27  21 3.30  79 3.31  18 3.34
  95  0.333  0.265  0.486- 167 1.96 185 1.97 170 2.00 245 2.02  16 2.97 110 3.11 113 3.12  77 3.18
                            92 3.20  80 3.24  19 3.24  34 3.25  20 3.31
  96  0.340  0.268  0.839- 186 1.93 246 1.96 168 1.96 171 2.03 114 2.97  36 3.14  21 3.14  99 3.16
                            20 3.20  93 3.20  18 3.23 111 3.26  17 3.27  35 3.27  78 3.28  81 3.36
  97  0.330  0.468  0.153- 172 1.88 169 1.95 187 1.97 247 2.19  24 2.98  37 3.04  39 3.05  21 3.10
                            82 3.14  94 3.18 100 3.20 112 3.24  19 3.25  79 3.28 115 3.35
  98  0.437  0.628  0.555- 266 1.93 191 2.06 188 2.08 251 2.15 101 2.42 116 2.54  41 2.54  34 2.58
                            38 2.70  23 3.10
  99  0.337  0.463  0.829- 189 1.90 171 1.97 174 1.98 249 2.01 114 3.00  23 3.10  38 3.13  96 3.16
                            21 3.18  39 3.19  24 3.21 102 3.22 117 3.24  20 3.26  84 3.30  81 3.32
 100  0.342  0.672  0.155- 190 1.93 175 1.97 172 2.01 250 2.04  27 3.07  42 3.07 115 3.15 118 3.19
                            97 3.20  24 3.20  40 3.21 103 3.21  85 3.28  25 3.29  22 3.32
 101  0.314  0.653  0.492- 176 1.89 173 1.91 251 2.03 191 2.09  98 2.42  22 2.95  83 3.08  86 3.12
                            25 3.13  34 3.17  40 3.19  26 3.26 104 3.28
 102  0.330  0.659  0.838- 174 1.94 177 1.98 252 1.98 192 1.99  24 3.08  84 3.11  42 3.12  27 3.14
                            41 3.20 120 3.22  99 3.22 105 3.25  87 3.25  23 3.26 117 3.28  26 3.35
 103  0.327  0.864  0.165- 193 1.94 178 1.95 175 1.95 253 1.96  30 3.09  88 3.11  25 3.11  28 3.18
                            45 3.21 100 3.21  85 3.24 106 3.25  27 3.26  91 3.26  43 3.29
 104  0.334  0.866  0.496- 179 1.91 194 1.96 254 1.96 176 1.97  89 3.13  25 3.19 107 3.19  29 3.21
                            28 3.22 119 3.22  26 3.23  44 3.23  92 3.24  43 3.25 101 3.28  86 3.34
 105  0.333  0.862  0.831- 195 1.93 180 1.98 177 2.01 255 2.03  44 3.14  90 3.14 120 3.16  87 3.16
                            26 3.18  45 3.19 108 3.21  29 3.23 102 3.25  30 3.27  93 3.28  27 3.28
 106  0.536  0.059  0.171- 256 1.90 193 1.94 196 1.97 181 2.01  43 2.97 121 3.04 118 3.08  46 3.17
                            31 3.23 124 3.23 103 3.25  33 3.26  91 3.27  45 3.31  48 3.34 109 3.35
 107  0.535  0.061  0.497- 197 1.94 194 1.95 182 1.99 257 2.04  43 3.09  46 3.10 119 3.16 104 3.19
                           122 3.20  47 3.21  32 3.21  44 3.23  92 3.24 125 3.29 110 3.33  31 3.35
 108  0.533  0.061  0.831- 183 1.95 258 1.97 198 1.97 195 2.00  44 3.13 123 3.15  93 3.17 120 3.19
                           105 3.21  33 3.22 111 3.23  48 3.23  47 3.24  32 3.24  45 3.26 126 3.32
 109  0.532  0.265  0.168- 259 1.85 184 1.96 181 1.96 199 2.00  31 3.03  91 3.10 124 3.14  94 3.16
                            36 3.17 127 3.17  49 3.20  33 3.22  51 3.22 112 3.29 106 3.35
 110  0.525  0.263  0.489- 185 1.90 182 1.95 200 1.98 260 2.20  31 3.03  92 3.07  49 3.09  95 3.11
                           128 3.13  35 3.24 113 3.25  32 3.28 107 3.33
 111  0.541  0.266  0.834- 201 1.94 183 1.99 261 2.04 186 2.06 126 3.12  50 3.19  93 3.21  33 3.23
                            51 3.23 108 3.23 129 3.23 114 3.25  96 3.26  35 3.27  32 3.28  36 3.35
 112  0.531  0.469  0.172- 262 1.85 202 1.93 184 1.97 187 2.02  37 2.97  52 3.00  94 3.07 127 3.20
                            97 3.24 130 3.26  36 3.26 115 3.26 109 3.29  39 3.30  54 3.31
 113  0.522  0.463  0.477- 203 1.95 185 1.95 188 1.99 263 2.15  52 3.08  95 3.12 128 3.23 131 3.24
                           110 3.25  37 3.28  34 3.30 116 3.34
 114  0.520  0.457  0.841- 264 1.93 186 1.95 189 1.95 204 2.04  96 2.97  99 3.00  39 3.11  36 3.12
                            54 3.14  38 3.16 132 3.20 111 3.25 117 3.26  35 3.32 129 3.36
 115  0.538  0.675  0.167- 190 1.92 205 1.95 187 1.96 265 2.07  37 2.96 118 3.13 100 3.15  42 3.21
                           130 3.23  57 3.25 112 3.26 133 3.27  39 3.30  97 3.35  55 3.35
 116  0.543  0.674  0.424- 206 1.89 188 1.92 191 1.96 265 2.02  55 2.53  98 2.54  37 2.61  40 2.66
                           134 3.25 131 3.28 113 3.34
 117  0.537  0.666  0.826- 207 1.92 189 1.94 192 1.97 267 1.97  41 2.99 132 3.13 135 3.16  57 3.16
                            38 3.19  56 3.19 120 3.22  42 3.23  99 3.24 114 3.26 102 3.28  39 3.29
 118  0.540  0.870  0.161- 190 1.94 208 1.97 193 1.99 268 2.04 106 3.08 115 3.13  58 3.15 121 3.15
                            45 3.16 100 3.19  60 3.24  40 3.26  42 3.29 133 3.29  43 3.32
 119  0.533  0.864  0.502- 194 1.92 209 1.95 269 2.03 191 2.08 122 3.13 107 3.16  40 3.17 104 3.22
                            44 3.24 134 3.25  41 3.27  58 3.31  43 3.35  59 3.36
 120  0.528  0.861  0.841- 192 1.92 270 1.92 195 2.00 210 2.02  41 3.03  42 3.06  45 3.07 105 3.16
                           108 3.19  60 3.20 117 3.22 102 3.22  59 3.22 123 3.28  44 3.34 135 3.35
 121  0.730  0.071  0.164- 196 1.90 271 1.96 208 1.98 211 1.98 106 3.04  48 3.10 118 3.15 124 3.18
                            63 3.19 139 3.22  58 3.22  61 3.26  46 3.28  60 3.29 133 3.30 136 3.34
 122  0.731  0.055  0.500- 209 1.97 212 1.98 272 1.98 197 1.99 119 3.13 134 3.17 137 3.20 107 3.20
                            62 3.21  58 3.22  59 3.24 140 3.26  47 3.27  61 3.27  46 3.28 125 3.34
 123  0.730  0.066  0.831- 210 1.94 198 1.97 273 1.98 213 2.02  59 2.98  48 3.12 108 3.15  60 3.19
                           126 3.22 138 3.23  47 3.23 141 3.26  63 3.27  62 3.27 120 3.28 135 3.36
 124  0.728  0.267  0.170- 199 1.92 274 1.94 196 2.01 214 2.02  64 3.02  51 3.10 109 3.14 127 3.18
                           142 3.18 121 3.18  46 3.22  49 3.22 106 3.23  66 3.24  48 3.35
 125  0.738  0.266  0.503- 215 1.95 275 1.96 200 1.98 197 2.05 143 3.08 140 3.10  47 3.11  46 3.19
                            50 3.19 128 3.25  65 3.27 107 3.29  64 3.33 122 3.34  49 3.34
 126  0.737  0.269  0.836- 201 1.90 216 1.96 276 2.00 198 2.04 111 3.12  51 3.19  48 3.19  50 3.19
                           144 3.21 123 3.22  65 3.25 141 3.25  47 3.28 129 3.28  66 3.29 108 3.32
 127  0.727  0.464  0.170- 199 1.93 277 1.96 217 2.01 202 2.03  49 3.14  52 3.15 109 3.17 124 3.18
                           112 3.20  51 3.22 142 3.22 130 3.23 145 3.23  67 3.24  54 3.24  69 3.25
 128  0.719  0.458  0.491- 200 1.92 203 2.00 278 2.05 218 2.05  49 2.96  67 3.08 110 3.13 131 3.19
                            53 3.22 113 3.23 125 3.25  50 3.29  52 3.29 143 3.35  68 3.36
 129  0.736  0.472  0.825- 204 1.90 219 1.93 201 2.00 279 2.04 132 2.98 147 3.09  68 3.12  50 3.12
                            53 3.14  69 3.21  54 3.23 111 3.23 126 3.28 144 3.29 114 3.36
 130  0.736  0.669  0.160- 220 1.92 280 1.96 205 1.98 202 1.99  72 3.06  52 3.14 145 3.14 148 3.18
                            55 3.20  57 3.22 127 3.23 115 3.23 133 3.24 112 3.26  54 3.28
 131  0.726  0.659  0.498- 206 1.89 203 1.90 281 1.95 221 2.10  56 3.14  53 3.16  55 3.17 134 3.18
                           128 3.19  52 3.19 113 3.24 116 3.28  71 3.29 149 3.33  70 3.33
 132  0.723  0.651  0.830- 204 1.91 207 1.96 222 1.99 282 2.01 129 2.98  71 3.12 117 3.13  53 3.17
                            54 3.18  56 3.19  57 3.19 114 3.20  72 3.20 147 3.24 135 3.27
 133  0.746  0.874  0.163- 223 1.91 208 2.00 283 2.01 205 2.04 136 3.03  75 3.18  60 3.18  55 3.19
                           148 3.20  58 3.24 130 3.24 115 3.27 118 3.29 121 3.30  73 3.32
 134  0.733  0.860  0.500- 206 1.89 284 1.98 224 2.01 209 2.01  55 3.10  56 3.14 122 3.17 131 3.18
                            74 3.21 116 3.25 119 3.25 137 3.29 149 3.34  58 3.35  73 3.35
 135  0.735  0.860  0.830- 207 1.94 285 1.95 225 1.97 210 2.02  74 3.08  59 3.14  57 3.15 117 3.16
                            56 3.17  60 3.18 150 3.22  75 3.26 132 3.27 138 3.28 120 3.35 123 3.36
 136  0.934  0.064  0.162- 223 1.94 151 1.96 211 1.96 286 2.01 133 3.03  79 3.18  63 3.18 139 3.18
                            75 3.20   1 3.21   3 3.21  73 3.22  76 3.26  61 3.26 148 3.29 121 3.34
 137  0.935  0.066  0.498- 152 1.94 287 1.97 224 1.99 212 2.01  73 3.12   2 3.15  80 3.18 122 3.20
                           140 3.21  62 3.22  77 3.22  61 3.22   1 3.25  74 3.28 134 3.29
 138  0.933  0.069  0.833- 288 1.97 213 1.98 153 1.98 225 2.01  81 3.11 141 3.11  63 3.20  74 3.22
                            75 3.22  78 3.22 123 3.23   2 3.25  62 3.25   3 3.26 135 3.28 150 3.36
 139  0.937  0.263  0.171- 154 1.93 289 1.96 211 1.96 214 2.02  79 3.10  61 3.11  64 3.12   4 3.14
                            66 3.17  82 3.17 136 3.18 121 3.22  63 3.23 142 3.32   6 3.32
 140  0.929  0.262  0.502- 155 1.94 212 1.96 215 1.98 290 1.99  62 3.07 125 3.10  65 3.16  83 3.17
                           143 3.18 137 3.21   4 3.22  61 3.25  80 3.25 122 3.26   5 3.29
 141  0.937  0.264  0.838- 213 1.92 291 1.94 156 1.95 216 2.00 138 3.11   6 3.12  81 3.12  63 3.15
                            65 3.18  84 3.23  66 3.25 126 3.25 123 3.26 144 3.27  62 3.27   5 3.30
 142  0.927  0.463  0.161- 217 1.93 214 1.93 157 2.00 292 2.00  66 3.04  64 3.11  69 3.17 124 3.18
                           145 3.22  85 3.22 127 3.22   9 3.28 139 3.32  82 3.32   7 3.33  67 3.36
 143  0.928  0.459  0.503- 215 1.93 158 1.95 293 1.95 218 1.96 125 3.08  68 3.10 140 3.18  65 3.18
                            83 3.19  86 3.20  67 3.22   7 3.23 146 3.23   8 3.25 128 3.35
 144  0.937  0.468  0.844- 294 1.96 159 1.98 216 1.99 219 2.03   9 3.07  69 3.11  84 3.19 147 3.20
                            87 3.21 126 3.21  66 3.21   8 3.23 141 3.27 129 3.29  65 3.31
 145  0.929  0.664  0.166- 220 1.95 295 1.96 160 1.98 217 1.99  12 3.04 148 3.11 130 3.14  70 3.18
                           142 3.22 127 3.23  10 3.23  72 3.25  69 3.27  88 3.29  67 3.30  85 3.31
 146  0.942  0.667  0.502- 221 1.96 296 1.98 161 2.00 218 2.02  86 2.99 149 3.11  11 3.15  70 3.16
                            68 3.20  67 3.21 143 3.23  89 3.27  71 3.27  10 3.30
 147  0.930  0.662  0.832- 222 1.92 297 1.94 162 1.98 219 1.99 129 3.09  71 3.09 150 3.17  72 3.20
                           144 3.20  87 3.22  69 3.23 132 3.24  11 3.24  12 3.25  68 3.28  90 3.34
 148  0.937  0.861  0.167- 298 1.94 163 1.97 223 1.99 220 2.02 145 3.11  88 3.15 130 3.18  70 3.19
                            76 3.19 133 3.20  73 3.22  15 3.26  75 3.26  13 3.28 136 3.29  72 3.33
 149  0.939  0.859  0.509- 221 1.95 299 1.97 164 2.01 224 2.09  14 3.09 146 3.11  89 3.18  70 3.18
                            71 3.22  77 3.27  74 3.28 131 3.33 134 3.34  73 3.35
 150  0.936  0.862  0.826- 165 1.97 225 1.99 222 2.00 300 2.03  14 3.04  71 3.15 147 3.17  74 3.19
                           135 3.22  75 3.24  78 3.25  15 3.25  90 3.26  72 3.33 138 3.36
 151  0.067  0.133  0.123-  79 1.92   3 1.95 136 1.96  76 2.02
 152  0.066  0.133  0.457-  80 1.93 137 1.94  77 2.00   1 2.03
 153  0.065  0.132  0.788-  81 1.90  78 1.97   2 1.98 138 1.98
 154  0.066  0.328  0.124-  79 1.90 139 1.93  82 1.95   6 2.02
 155  0.060  0.330  0.461-  83 1.89 140 1.94   4 1.98  80 1.98
 156  0.066  0.334  0.791-   5 1.95 141 1.95  81 1.98  84 1.98
 157  0.064  0.529  0.125-  85 1.95  82 1.98 142 2.00   9 2.01
 158  0.059  0.528  0.460- 143 1.95   7 1.95  86 1.97  83 1.99
 159  0.068  0.532  0.796-  84 1.91   8 1.97 144 1.98  87 2.00
 160  0.065  0.727  0.130-  12 1.94 145 1.98  88 1.99  85 2.00
 161  0.076  0.738  0.457-  86 1.90 146 2.00  89 2.01  10 2.05
 162  0.064  0.731  0.792-  87 1.93  11 1.96 147 1.98  90 2.07
 163  0.069  0.930  0.122-  76 1.91  88 1.93 148 1.97  15 1.97
 164  0.071  0.932  0.458-  89 1.97  13 1.99 149 2.01  77 2.02
 165  0.074  0.933  0.795-  14 1.96 150 1.97  78 2.00  90 2.03
 166  0.272  0.136  0.125-  18 1.92  91 1.95  76 1.99  94 2.08
 167  0.268  0.130  0.451-  16 1.95  95 1.96  92 1.97  77 2.00
 168  0.268  0.135  0.798-  96 1.96  93 1.98  78 1.98  17 2.00
 169  0.263  0.332  0.124-  79 1.95  97 1.95  94 2.01  21 2.02
 170  0.262  0.332  0.452-  34 1.92  80 1.93  95 2.00  19 2.06
 171  0.264  0.328  0.793-  99 1.97  81 1.98  20 1.98  96 2.03
 172  0.266  0.533  0.121-  97 1.88  24 1.97  82 1.98 100 2.01
 173  0.250  0.522  0.457-  83 1.85 101 1.91  34 1.95  22 1.99
 174  0.269  0.530  0.791-  23 1.88 102 1.94  84 1.97  99 1.98
 175  0.265  0.732  0.125- 103 1.95 100 1.97  27 1.98  85 2.00
 176  0.265  0.732  0.457- 101 1.89 104 1.97  25 2.03  86 2.08
 177  0.267  0.726  0.788-  26 1.95 102 1.98 105 2.01  87 2.01
 178  0.271  0.939  0.123-  30 1.91 103 1.95  91 1.99  88 1.99
 179  0.272  0.933  0.456- 104 1.91  89 1.94  28 1.98  92 2.01
 180  0.268  0.932  0.790- 105 1.98  29 1.99  90 2.01  93 2.01
 181  0.475  0.133  0.126-  33 1.96 109 1.96  91 2.01 106 2.01
 182  0.468  0.129  0.454- 110 1.95  92 1.95 107 1.99  31 1.99
 183  0.471  0.132  0.790-  93 1.94 108 1.95 111 1.99  32 2.01
 184  0.474  0.339  0.126-  36 1.90  94 1.95 109 1.96 112 1.97
 185  0.465  0.329  0.442- 110 1.90 113 1.95  95 1.97
 186  0.467  0.330  0.789-  96 1.93 114 1.95  35 1.97 111 2.06
 187  0.469  0.542  0.127- 115 1.96  97 1.97  39 2.02 112 2.02
 188  0.465  0.547  0.469- 116 1.92 113 1.99  98 2.08  34 2.15  37 2.50
 189  0.468  0.532  0.793-  99 1.90 117 1.94 114 1.95  38 1.97
 190  0.474  0.739  0.120- 115 1.92 100 1.93 118 1.94  42 1.98
 191  0.459  0.723  0.459- 116 1.96  40 2.02  98 2.06 119 2.08 101 2.09
 192  0.465  0.732  0.798-  41 1.87 120 1.92 117 1.97 102 1.99
 193  0.461  0.929  0.129- 106 1.94 103 1.94 118 1.99  45 2.05
 194  0.468  0.928  0.459- 119 1.92 107 1.95 104 1.96  43 2.04
 195  0.463  0.926  0.788-  44 1.90 105 1.93 108 2.00 120 2.00
 196  0.665  0.134  0.122- 121 1.90 106 1.97  48 1.98 124 2.01
 197  0.668  0.127  0.460- 107 1.94  46 1.95 122 1.99 125 2.05
 198  0.665  0.134  0.788-  47 1.96 108 1.97 123 1.97 126 2.04
 199  0.668  0.335  0.126-  51 1.92 124 1.92 127 1.93 109 2.00
 200  0.663  0.324  0.461- 128 1.92 110 1.98 125 1.98  49 1.99
 201  0.673  0.333  0.794- 126 1.90 111 1.94  50 1.98 129 2.00
 202  0.659  0.532  0.125- 112 1.93 130 1.99  54 2.02 127 2.03
 203  0.659  0.533  0.452- 131 1.90 113 1.95 128 2.00  52 2.01
 204  0.655  0.521  0.791- 129 1.90 132 1.91  53 2.04 114 2.04
 205  0.668  0.736  0.121- 115 1.95 130 1.98  57 2.02 133 2.04
 206  0.674  0.733  0.456- 131 1.89 116 1.89 134 1.89  55 1.99
 207  0.668  0.728  0.789- 117 1.92 135 1.94 132 1.96  56 1.98
 208  0.674  0.938  0.121- 118 1.97 121 1.98  60 1.99 133 2.00
 209  0.662  0.924  0.455- 119 1.95 122 1.97 134 2.01  58 2.01
 210  0.665  0.931  0.800-  59 1.91 123 1.94 120 2.02 135 2.02
 211  0.866  0.131  0.127- 136 1.96 139 1.96 121 1.98  63 2.00
 212  0.863  0.131  0.457- 140 1.96  61 1.98 122 1.98 137 2.01
 213  0.868  0.138  0.790- 141 1.92 138 1.98  62 2.00 123 2.02
 214  0.866  0.329  0.131-  66 1.93 142 1.93 139 2.02 124 2.02
 215  0.867  0.332  0.455- 143 1.93 125 1.95 140 1.98  64 2.10
 216  0.871  0.335  0.797- 126 1.96  65 1.99 144 1.99 141 2.00
 217  0.861  0.529  0.124- 142 1.93  69 1.97 145 1.99 127 2.01
 218  0.864  0.529  0.465- 143 1.96  67 1.97 146 2.02 128 2.05
 219  0.867  0.529  0.788- 129 1.93  68 1.98 147 1.99 144 2.03
 220  0.865  0.728  0.117-  72 1.91 130 1.92 145 1.95 148 2.02
 221  0.872  0.729  0.462- 149 1.95  70 1.95 146 1.96 131 2.10
 222  0.860  0.724  0.795- 147 1.92  71 1.93 132 1.99 150 2.00
 223  0.875  0.932  0.123- 133 1.91 136 1.94  75 1.99 148 1.99
 224  0.871  0.930  0.462- 137 1.99 134 2.01  73 2.01 149 2.09
 225  0.869  0.933  0.791-  74 1.92 135 1.97 150 1.99 138 2.01
 226  0.135  0.063  0.288-  13 1.88   1 2.00  16 2.03  76 2.05
 227  0.136  0.062  0.626-  17 1.97  77 1.98   2 1.99  14 2.00
 228  0.139  0.065  0.963-  15 1.94  18 1.95   3 1.96  78 2.01
 229  0.127  0.264  0.288-  19 1.94   1 1.96  79 1.98   4 2.00
 230  0.131  0.256  0.624-   2 1.90   5 1.94  20 1.99  80 2.05
 231  0.137  0.265  0.950-  81 1.90  21 1.94   6 1.97   3 1.99
 232  0.132  0.466  0.290-  22 1.95   7 1.97  82 1.99   4 2.00
 233  0.129  0.462  0.626-  23 1.95   5 1.97  83 2.00   8 2.01
 234  0.137  0.465  0.957-   6 1.96  84 1.97  24 1.97   9 2.00
 235  0.136  0.659  0.295-  10 1.94   7 1.95  85 1.95  25 2.01
 236  0.132  0.662  0.628-  26 1.93   8 1.96  11 1.96  86 1.99
 237  0.126  0.667  0.957-  87 1.94   9 1.94  12 2.00  27 2.02
 238  0.141  0.864  0.287-  10 1.97  88 1.97  13 1.99  28 2.01
 239  0.133  0.861  0.623-  89 1.90  11 1.91  29 1.96  14 2.00
 240  0.132  0.858  0.968-  90 1.90  15 1.96  12 1.97  30 1.98
 241  0.337  0.071  0.292-  28 1.89  91 1.96  31 1.96  16 2.06
 242  0.335  0.065  0.623-  92 1.97  32 1.99  29 1.99  17 2.01
 243  0.341  0.065  0.955-  93 1.98  30 2.01  33 2.01  18 2.01
 244  0.320  0.270  0.284-  19 1.79  94 1.83  16 1.86
 245  0.336  0.263  0.614-  20 1.94  35 1.99  95 2.02  17 2.03
 246  0.335  0.265  0.963-  36 1.93  96 1.96  21 1.98  18 2.01
 247  0.325  0.471  0.292-  37 1.85  22 1.96  19 1.98  97 2.19
 248  0.329  0.458  0.631-  23 1.94  34 2.04  38 2.05  20 2.06
 249  0.335  0.464  0.957-  24 1.90  39 1.90  21 1.91  99 2.01
 250  0.334  0.667  0.285-  40 1.85  22 1.89  25 1.96 100 2.04
 251  0.339  0.661  0.619- 101 2.03  41 2.13  26 2.15  98 2.15  23 2.15
 252  0.332  0.666  0.963-  27 1.88  42 1.93  24 1.97 102 1.98
 253  0.338  0.873  0.289-  28 1.94 103 1.96  25 1.97  43 1.98
 254  0.332  0.864  0.621-  44 1.96  26 1.96 104 1.96  29 1.97
 255  0.327  0.855  0.959-  27 1.93  45 1.97  30 1.98 105 2.03
 256  0.536  0.073  0.291-  43 1.90 106 1.90  46 1.93  31 1.97
 257  0.535  0.064  0.626-  47 1.93  32 1.93  44 1.94 107 2.04
 258  0.531  0.056  0.956-  33 1.96  45 1.97 108 1.97  48 2.05
 259  0.538  0.271  0.285- 109 1.85  31 1.90  49 1.91
 260  0.542  0.266  0.628-  32 1.94  50 1.94  35 1.99 110 2.20
 261  0.537  0.268  0.963-  51 1.97  33 1.99  36 2.00 111 2.04
 262  0.528  0.477  0.290- 112 1.85  37 1.89  52 1.93
 263  0.530  0.459  0.613-  38 1.93  53 1.98  35 1.99 113 2.15
 264  0.523  0.461  0.964-  39 1.92 114 1.93  36 1.93  54 2.00
 265  0.537  0.687  0.297- 116 2.02  40 2.04 115 2.07  37 2.08  55 2.23
 266  0.530  0.659  0.645-  98 1.93  38 1.94  41 2.02  56 2.03
 267  0.533  0.661  0.951-  39 1.94  57 1.94 117 1.97  42 1.97
 268  0.532  0.873  0.290-  43 1.94  40 1.94  58 1.95 118 2.04
 269  0.537  0.871  0.631-  41 1.96  44 1.98  59 1.99 119 2.03
 270  0.538  0.864  0.963- 120 1.92  42 1.98  45 2.00  60 2.01
 271  0.732  0.070  0.288- 121 1.96  46 2.00  61 2.01  58 2.02
 272  0.732  0.066  0.626-  59 1.95 122 1.98  47 1.99  62 2.00
 273  0.738  0.065  0.956-  63 1.91  48 1.94  60 1.94 123 1.98
 274  0.726  0.268  0.293-  64 1.93 124 1.94  49 1.98  46 1.98
 275  0.742  0.270  0.627-  47 1.95 125 1.96  50 1.97  65 1.99
 276  0.737  0.264  0.963-  48 1.95  51 1.96  66 2.00 126 2.00
 277  0.729  0.469  0.295-  49 1.94  67 1.95 127 1.96  52 2.02
 278  0.731  0.465  0.620-  53 1.94  68 1.95  50 1.97 128 2.05
 279  0.727  0.459  0.954-  54 1.92  69 1.94  51 1.97 129 2.04
 280  0.744  0.673  0.285-  55 1.92 130 1.96  52 1.96  70 2.10
 281  0.729  0.660  0.622-  56 1.89 131 1.95  53 1.96  71 1.96
 282  0.725  0.657  0.957-  72 1.91  57 1.93  54 1.97 132 2.01
 283  0.745  0.877  0.290-  55 1.93  58 1.99 133 2.01  73 2.07
 284  0.727  0.863  0.625-  56 1.95 134 1.98  74 1.99  59 2.05
 285  0.738  0.862  0.954-  60 1.94 135 1.95  57 1.97  75 2.01
 286  0.938  0.070  0.289-   1 1.90  73 1.96  61 1.96 136 2.01
 287  0.929  0.064  0.623-  62 1.96 137 1.97   2 1.97  74 1.98
 288  0.936  0.065  0.959- 138 1.97  75 1.98   3 2.01  63 2.03
 289  0.934  0.268  0.295-   4 1.91  64 1.95 139 1.96  61 1.98
 290  0.941  0.269  0.628-  65 1.92  62 1.92   5 1.95 140 1.99
 291  0.936  0.266  0.961- 141 1.94  63 1.95  66 1.95   6 1.96
 292  0.930  0.470  0.288-  67 1.98  64 2.00 142 2.00   7 2.00
 293  0.936  0.464  0.627-   8 1.91  65 1.95 143 1.95  68 1.96
 294  0.937  0.467  0.968-   9 1.94 144 1.96  66 2.00  69 2.01
 295  0.937  0.665  0.291-  70 1.91 145 1.96  10 1.97  67 2.05
 296  0.937  0.662  0.628-  11 1.96  68 1.98 146 1.98  71 2.01
 297  0.926  0.660  0.955- 147 1.94  12 1.95  72 1.96  69 1.99
 298  0.946  0.869  0.290- 148 1.94  73 1.98  70 1.98  13 2.00
 299  0.930  0.860  0.634- 149 1.97  14 1.98  74 2.03  71 2.06
 300  0.934  0.860  0.955-  75 1.93  15 1.99 150 2.03  72 2.04
 

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)
     0.066925430  0.130916973  0.327995816
     0.063272249  0.126289152  0.662831617
     0.072886346  0.133889991  0.999158273
     0.062818380  0.332139277  0.335798945
     0.074154404  0.328408743  0.666986308
     0.071031620  0.331334609  0.995805212
     0.062288437  0.527488312  0.335527371
     0.063163378  0.530383049  0.671561391
     0.072565047  0.536126206  0.997493637
     0.072309970  0.730014523  0.327257185
     0.069950555  0.733006214  0.667786914
     0.052985269  0.725344857  0.007545341
     0.081596511  0.937470583  0.331990453
     0.065915114  0.927053192  0.670914396
     0.068653536  0.931581843  0.996269888
     0.272260932  0.147918984  0.328130588
     0.267301408  0.131456998  0.670485832
     0.271333414  0.128701081  0.002840231
     0.261477002  0.333311086  0.321104241
     0.265134799  0.316661566  0.667899485
     0.265824643  0.333742479  0.995748130
     0.263117155  0.542400910  0.332144666
     0.259129919  0.519205120  0.672201529
     0.271324030  0.529322989  0.996228591
     0.274798969  0.738640223  0.328059055
     0.264782742  0.732503939  0.664139192
     0.262559674  0.723909423  0.999179365
     0.275724245  0.942177710  0.330773875
     0.265386743  0.929663255  0.663511322
     0.269170326  0.930987361  0.002569503
     0.471445219  0.143740134  0.327928184
     0.470608355  0.132232025  0.662359117
     0.475483310  0.132200301  0.001202671
     0.316012802  0.457560589  0.502369572
     0.467110135  0.327687861  0.664273964
     0.464817835  0.331328364  0.005154093
     0.456296938  0.539562432  0.310876264
     0.469975981  0.522453549  0.668506250
     0.462601958  0.532976921  0.998712856
     0.453419068  0.743560589  0.332897089
     0.474659010  0.741762532  0.679990859
     0.466219437  0.726900123  0.994889381
     0.472014352  0.944382371  0.330244655
     0.462496598  0.933025063  0.667324391
     0.460434122  0.923692377  0.998566378
     0.664099088  0.134875804  0.337092623
     0.667139061  0.137109661  0.663472797
     0.670572587  0.129404050  0.996224170
     0.662224905  0.337665627  0.335388089
     0.673693275  0.334585442  0.668259354
     0.670303434  0.330081282  0.004104832
     0.660514334  0.541366854  0.324471300
     0.661123918  0.526236546  0.661423017
     0.661400099  0.522903511  0.996852888
     0.691120805  0.746675371  0.330915946
     0.673805275  0.731492696  0.663627724
     0.663829660  0.728166107  0.992402343
     0.664738917  0.932082225  0.327357940
     0.668533610  0.939075935  0.678478931
     0.677690926  0.932868309  0.994856947
     0.867101150  0.131976391  0.331051461
     0.868843528  0.137046851  0.662861561
     0.865853189  0.132905535  0.000388847
     0.860603203  0.331739307  0.321385839
     0.876648313  0.333125354  0.670682571
     0.871263491  0.330960578  0.008047511
     0.859681178  0.529726151  0.339368040
     0.862788013  0.525513251  0.662030115
     0.856050075  0.526087942  0.998233555
     0.882708438  0.737492118  0.337869934
     0.858248862  0.718464253  0.671733761
     0.854551762  0.721358728  0.996576862
     0.884474933  0.940079055  0.334790781
     0.861024005  0.931513329  0.669125680
     0.874223321  0.930042501  0.996484874
     0.134379920  0.060589516  0.157889349
     0.135538822  0.068045559  0.500347197
     0.132653682  0.068591069  0.835064874
     0.129527807  0.262698509  0.162287514
     0.131894816  0.264955744  0.494371868
     0.127862081  0.260321405  0.829102924
     0.132289361  0.461601692  0.163133711
     0.125794734  0.459042970  0.499320353
     0.134775275  0.467596146  0.831671504
     0.131725297  0.658260211  0.170668316
     0.124515912  0.660654401  0.501931614
     0.133010605  0.669221969  0.834607062
     0.135264852  0.865807302  0.162412739
     0.143070116  0.871984302  0.503002833
     0.139549728  0.865444532  0.847373295
     0.339566401  0.072851730  0.167268368
     0.337741995  0.068770720  0.497934617
     0.339631957  0.069370560  0.829469608
     0.342252948  0.277359813  0.169115704
     0.332937909  0.265068434  0.486013156
     0.339887065  0.268143698  0.838969648
     0.330496466  0.468219140  0.152974580
     0.436666001  0.627988111  0.555106860
     0.337464331  0.463145153  0.829103972
     0.341563066  0.672189010  0.155394034
     0.314008877  0.652941178  0.492000446
     0.329858597  0.659171905  0.837827471
     0.327439560  0.864244051  0.165041156
     0.334031814  0.865651465  0.496482674
     0.332561166  0.862180322  0.830533510
     0.535743869  0.059100236  0.171369777
     0.534911255  0.061357851  0.496877695
     0.532595643  0.061123652  0.830920225
     0.532120264  0.265195282  0.168013273
     0.524690972  0.262834460  0.489178187
     0.541121513  0.265968040  0.833633129
     0.531298363  0.469216993  0.172481676
     0.522055806  0.462837628  0.476851273
     0.520488954  0.456808043  0.840995312
     0.538482963  0.675226101  0.166513514
     0.543383533  0.673669878  0.424412330
     0.536704694  0.666116664  0.825914582
     0.539612643  0.870262378  0.160619352
     0.533022236  0.863971612  0.502313274
     0.528048958  0.860994216  0.841037188
     0.730217091  0.070947925  0.163502468
     0.730879258  0.055390486  0.500367284
     0.730476581  0.066136722  0.830724375
     0.728149982  0.267409975  0.169790666
     0.738065674  0.266272414  0.502735034
     0.736785728  0.269171705  0.836065974
     0.727314819  0.464312193  0.170426903
     0.719401168  0.457579523  0.490664593
     0.735732542  0.472283532  0.824631090
     0.735948877  0.668668593  0.160315305
     0.726417189  0.658915027  0.498331709
     0.723141865  0.650802491  0.829794631
     0.745794156  0.874417733  0.162923085
     0.732970838  0.859693135  0.499843717
     0.735217067  0.859634741  0.829807761
     0.933607249  0.063523701  0.161966503
     0.934939605  0.066312696  0.498386844
     0.932577977  0.069045417  0.833468457
     0.937087037  0.262742777  0.170587903
     0.928707051  0.262382879  0.502174831
     0.936524967  0.264444639  0.837642009
     0.926938503  0.463267258  0.161429996
     0.928011655  0.459459649  0.502955994
     0.936808328  0.467531112  0.843888965
     0.928673247  0.663827081  0.166498124
     0.941988817  0.666990090  0.502459449
     0.929592259  0.662088525  0.832119707
     0.937446760  0.861194749  0.167410747
     0.939450110  0.858508271  0.509385947
     0.936255108  0.862279885  0.826007355
     0.066710937  0.132550278  0.122664596
     0.065655212  0.133309155  0.456858629
     0.065165895  0.132367721  0.788278808
     0.065602205  0.328431215  0.124369773
     0.059747712  0.330191927  0.461434815
     0.066264618  0.333532392  0.790669794
     0.063969134  0.528508844  0.124849282
     0.058783929  0.527809843  0.459709918
     0.068464232  0.532484109  0.796464339
     0.064874074  0.727444041  0.130309970
     0.076123238  0.737606645  0.457354830
     0.064382418  0.730650501  0.792466155
     0.068843543  0.929735004  0.121699302
     0.071000070  0.931519460  0.458013281
     0.073549400  0.932890430  0.795191624
     0.272240657  0.136496850  0.124634045
     0.267531370  0.129879508  0.451087240
     0.268375477  0.135355558  0.797559677
     0.262704477  0.331868651  0.124192245
     0.261812261  0.332058831  0.452145492
     0.263943291  0.328033526  0.793235534
     0.266123663  0.533463340  0.121122385
     0.249664122  0.521686379  0.457327575
     0.268788129  0.530268563  0.791487360
     0.264912783  0.731789108  0.124529623
     0.264767831  0.731843025  0.456664817
     0.266922902  0.726320332  0.788100784
     0.270975941  0.939087401  0.123454185
     0.271655712  0.932663298  0.456095433
     0.268258630  0.932144480  0.789890696
     0.475379571  0.133261632  0.125544472
     0.468455807  0.129289371  0.453988020
     0.471372609  0.131809897  0.790209526
     0.473624260  0.338646599  0.125929345
     0.465267143  0.328892762  0.441784339
     0.466727790  0.330455080  0.789320568
     0.468711268  0.541928088  0.126705696
     0.464723012  0.546838840  0.469266541
     0.467845701  0.532317258  0.793166983
     0.474341075  0.738557237  0.120031830
     0.459316923  0.723459560  0.458842757
     0.465420861  0.732282846  0.798262103
     0.460739193  0.929325748  0.128744622
     0.467998708  0.927983184  0.459261771
     0.462645126  0.926151081  0.788091385
     0.664784039  0.133679183  0.121620258
     0.667767195  0.127332044  0.460344184
     0.665118152  0.133722057  0.787911529
     0.667517344  0.335292364  0.125821999
     0.662577706  0.324191519  0.460812636
     0.672868126  0.333231353  0.794061583
     0.658964473  0.531821912  0.124681441
     0.658783653  0.533309076  0.451729038
     0.655244453  0.521164967  0.790726356
     0.668446337  0.736040507  0.120793646
     0.674165000  0.733189417  0.456289776
     0.668285264  0.728255978  0.789357265
     0.673664347  0.937980207  0.121265205
     0.662311188  0.923954306  0.454974064
     0.665475294  0.931138532  0.799770010
     0.865718242  0.130688287  0.127376693
     0.863432655  0.131356818  0.456592275
     0.868001816  0.137759627  0.790238383
     0.866006749  0.329228411  0.130715508
     0.866987121  0.331939289  0.454552245
     0.870617043  0.334792899  0.797037440
     0.861418837  0.529338557  0.123518887
     0.863615476  0.528843475  0.464584283
     0.867109894  0.528749706  0.787611009
     0.864712440  0.728273602  0.117387181
     0.871558422  0.729404624  0.461549736
     0.860069282  0.723585131  0.794552347
     0.874505247  0.931581776  0.122681565
     0.870650796  0.929896639  0.462200724
     0.869278968  0.932842452  0.791058302
     0.135245663  0.062617363  0.288210125
     0.135520373  0.061603570  0.626256466
     0.138783407  0.065239937  0.962641771
     0.127154372  0.263671340  0.288060912
     0.131249233  0.255661834  0.624104903
     0.136619541  0.265150226  0.949913992
     0.132163503  0.465885413  0.289665330
     0.129314735  0.461549316  0.626222711
     0.137296173  0.465088161  0.956620264
     0.135916822  0.659471445  0.294774063
     0.132146722  0.662022653  0.628255896
     0.126338467  0.667305018  0.957447074
     0.140811084  0.863661210  0.287404511
     0.132624867  0.860869612  0.623478887
     0.132496535  0.858482321  0.968122669
     0.336655240  0.070745666  0.292019980
     0.335090928  0.065108543  0.623019719
     0.341043137  0.064511656  0.955470126
     0.319814239  0.270316157  0.283521121
     0.335754903  0.262503862  0.614308728
     0.334654250  0.265447292  0.963266150
     0.325169040  0.471391025  0.291849015
     0.329191827  0.458424227  0.631238781
     0.334538998  0.463577167  0.956870174
     0.334257394  0.666751231  0.284779546
     0.338954431  0.661270252  0.619032403
     0.332483599  0.665516789  0.963435637
     0.337607699  0.872703046  0.289374408
     0.332445805  0.864115280  0.620985924
     0.326516002  0.854958242  0.959477790
     0.535829330  0.073359344  0.291351815
     0.535362264  0.064341423  0.626408067
     0.530574759  0.056452019  0.956023036
     0.537650886  0.271147134  0.285379583
     0.541832628  0.265606456  0.628162852
     0.536883846  0.268266435  0.963016013
     0.527705190  0.477354369  0.289639878
     0.529993342  0.458662058  0.613314462
     0.523114408  0.461499108  0.963511119
     0.536974336  0.687449292  0.297366674
     0.529824970  0.658765197  0.644555003
     0.532565206  0.660949245  0.950969610
     0.531613064  0.873024668  0.289614105
     0.536551651  0.870895923  0.631143596
     0.537981462  0.864269224  0.962784203
     0.731544885  0.069765052  0.288085109
     0.731921875  0.065899913  0.625963881
     0.738121830  0.065182897  0.956149543
     0.726280466  0.268086310  0.292846735
     0.742426953  0.270166204  0.627197264
     0.737139587  0.263979656  0.963119561
     0.729317178  0.469200155  0.294647437
     0.731001626  0.465069618  0.620424729
     0.726570633  0.459299226  0.953697289
     0.744448511  0.673256642  0.284740625
     0.729217166  0.659762810  0.622166416
     0.724878626  0.656988562  0.957418890
     0.745209599  0.876512244  0.290342250
     0.727045904  0.863385543  0.625367398
     0.738184992  0.862431536  0.953785587
     0.937642094  0.069877668  0.289294318
     0.929174600  0.064068665  0.623182033
     0.935902536  0.065290955  0.958624570
     0.933717936  0.268019324  0.294730531
     0.941497029  0.269042185  0.627950197
     0.935637593  0.265500703  0.961168086
     0.929533796  0.469940750  0.288194588
     0.935504387  0.463737390  0.626817221
     0.937040857  0.467443123  0.968226368
     0.936970235  0.665490950  0.290819772
     0.937031357  0.661986306  0.628332400
     0.926268743  0.660233547  0.955367764
     0.945913155  0.869012100  0.290338471
     0.930037530  0.860417093  0.634407735
     0.934101132  0.859693819  0.955004133

  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) 
   0.06692543  0.13091697  0.32799582
   0.06327225  0.12628915  0.66283162
   0.07288635  0.13388999  0.99915827
   0.06281838  0.33213928  0.33579894
   0.07415440  0.32840874  0.66698631
   0.07103162  0.33133461  0.99580521
   0.06228844  0.52748831  0.33552737
   0.06316338  0.53038305  0.67156139
   0.07256505  0.53612621  0.99749364
   0.07230997  0.73001452  0.32725719
   0.06995056  0.73300621  0.66778691
   0.05298527  0.72534486  0.00754534
   0.08159651  0.93747058  0.33199045
   0.06591511  0.92705319  0.67091440
   0.06865354  0.93158184  0.99626989
   0.27226093  0.14791898  0.32813059
   0.26730141  0.13145700  0.67048583
   0.27133341  0.12870108  0.00284023
   0.26147700  0.33331109  0.32110424
   0.26513480  0.31666157  0.66789948
   0.26582464  0.33374248  0.99574813
   0.26311716  0.54240091  0.33214467
   0.25912992  0.51920512  0.67220153
   0.27132403  0.52932299  0.99622859
   0.27479897  0.73864022  0.32805905
   0.26478274  0.73250394  0.66413919
   0.26255967  0.72390942  0.99917937
   0.27572424  0.94217771  0.33077387
   0.26538674  0.92966326  0.66351132
   0.26917033  0.93098736  0.00256950
   0.47144522  0.14374013  0.32792818
   0.47060835  0.13223203  0.66235912
   0.47548331  0.13220030  0.00120267
   0.31601280  0.45756059  0.50236957
   0.46711013  0.32768786  0.66427396
   0.46481784  0.33132836  0.00515409
   0.45629694  0.53956243  0.31087626
   0.46997598  0.52245355  0.66850625
   0.46260196  0.53297692  0.99871286
   0.45341907  0.74356059  0.33289709
   0.47465901  0.74176253  0.67999086
   0.46621944  0.72690012  0.99488938
   0.47201435  0.94438237  0.33024466
   0.46249660  0.93302506  0.66732439
   0.46043412  0.92369238  0.99856638
   0.66409909  0.13487580  0.33709262
   0.66713906  0.13710966  0.66347280
   0.67057259  0.12940405  0.99622417
   0.66222490  0.33766563  0.33538809
   0.67369328  0.33458544  0.66825935
   0.67030343  0.33008128  0.00410483
   0.66051433  0.54136685  0.32447130
   0.66112392  0.52623655  0.66142302
   0.66140010  0.52290351  0.99685289
   0.69112080  0.74667537  0.33091595
   0.67380528  0.73149270  0.66362772
   0.66382966  0.72816611  0.99240234
   0.66473892  0.93208223  0.32735794
   0.66853361  0.93907594  0.67847893
   0.67769093  0.93286831  0.99485695
   0.86710115  0.13197639  0.33105146
   0.86884353  0.13704685  0.66286156
   0.86585319  0.13290554  0.00038885
   0.86060320  0.33173931  0.32138584
   0.87664831  0.33312535  0.67068257
   0.87126349  0.33096058  0.00804751
   0.85968118  0.52972615  0.33936804
   0.86278801  0.52551325  0.66203011
   0.85605008  0.52608794  0.99823355
   0.88270844  0.73749212  0.33786993
   0.85824886  0.71846425  0.67173376
   0.85455176  0.72135873  0.99657686
   0.88447493  0.94007906  0.33479078
   0.86102400  0.93151333  0.66912568
   0.87422332  0.93004250  0.99648487
   0.13437992  0.06058952  0.15788935
   0.13553882  0.06804556  0.50034720
   0.13265368  0.06859107  0.83506487
   0.12952781  0.26269851  0.16228751
   0.13189482  0.26495574  0.49437187
   0.12786208  0.26032140  0.82910292
   0.13228936  0.46160169  0.16313371
   0.12579473  0.45904297  0.49932035
   0.13477527  0.46759615  0.83167150
   0.13172530  0.65826021  0.17066832
   0.12451591  0.66065440  0.50193161
   0.13301061  0.66922197  0.83460706
   0.13526485  0.86580730  0.16241274
   0.14307012  0.87198430  0.50300283
   0.13954973  0.86544453  0.84737330
   0.33956640  0.07285173  0.16726837
   0.33774199  0.06877072  0.49793462
   0.33963196  0.06937056  0.82946961
   0.34225295  0.27735981  0.16911570
   0.33293791  0.26506843  0.48601316
   0.33988706  0.26814370  0.83896965
   0.33049647  0.46821914  0.15297458
   0.43666600  0.62798811  0.55510686
   0.33746433  0.46314515  0.82910397
   0.34156307  0.67218901  0.15539403
   0.31400888  0.65294118  0.49200045
   0.32985860  0.65917191  0.83782747
   0.32743956  0.86424405  0.16504116
   0.33403181  0.86565146  0.49648267
   0.33256117  0.86218032  0.83053351
   0.53574387  0.05910024  0.17136978
   0.53491125  0.06135785  0.49687770
   0.53259564  0.06112365  0.83092023
   0.53212026  0.26519528  0.16801327
   0.52469097  0.26283446  0.48917819
   0.54112151  0.26596804  0.83363313
   0.53129836  0.46921699  0.17248168
   0.52205581  0.46283763  0.47685127
   0.52048895  0.45680804  0.84099531
   0.53848296  0.67522610  0.16651351
   0.54338353  0.67366988  0.42441233
   0.53670469  0.66611666  0.82591458
   0.53961264  0.87026238  0.16061935
   0.53302224  0.86397161  0.50231327
   0.52804896  0.86099422  0.84103719
   0.73021709  0.07094792  0.16350247
   0.73087926  0.05539049  0.50036728
   0.73047658  0.06613672  0.83072438
   0.72814998  0.26740997  0.16979067
   0.73806567  0.26627241  0.50273503
   0.73678573  0.26917170  0.83606597
   0.72731482  0.46431219  0.17042690
   0.71940117  0.45757952  0.49066459
   0.73573254  0.47228353  0.82463109
   0.73594888  0.66866859  0.16031530
   0.72641719  0.65891503  0.49833171
   0.72314187  0.65080249  0.82979463
   0.74579416  0.87441773  0.16292308
   0.73297084  0.85969314  0.49984372
   0.73521707  0.85963474  0.82980776
   0.93360725  0.06352370  0.16196650
   0.93493960  0.06631270  0.49838684
   0.93257798  0.06904542  0.83346846
   0.93708704  0.26274278  0.17058790
   0.92870705  0.26238288  0.50217483
   0.93652497  0.26444464  0.83764201
   0.92693850  0.46326726  0.16143000
   0.92801166  0.45945965  0.50295599
   0.93680833  0.46753111  0.84388896
   0.92867325  0.66382708  0.16649812
   0.94198882  0.66699009  0.50245945
   0.92959226  0.66208853  0.83211971
   0.93744676  0.86119475  0.16741075
   0.93945011  0.85850827  0.50938595
   0.93625511  0.86227988  0.82600735
   0.06671094  0.13255028  0.12266460
   0.06565521  0.13330915  0.45685863
   0.06516589  0.13236772  0.78827881
   0.06560221  0.32843121  0.12436977
   0.05974771  0.33019193  0.46143481
   0.06626462  0.33353239  0.79066979
   0.06396913  0.52850884  0.12484928
   0.05878393  0.52780984  0.45970992
   0.06846423  0.53248411  0.79646434
   0.06487407  0.72744404  0.13030997
   0.07612324  0.73760664  0.45735483
   0.06438242  0.73065050  0.79246615
   0.06884354  0.92973500  0.12169930
   0.07100007  0.93151946  0.45801328
   0.07354940  0.93289043  0.79519162
   0.27224066  0.13649685  0.12463405
   0.26753137  0.12987951  0.45108724
   0.26837548  0.13535556  0.79755968
   0.26270448  0.33186865  0.12419225
   0.26181226  0.33205883  0.45214549
   0.26394329  0.32803353  0.79323553
   0.26612366  0.53346334  0.12112239
   0.24966412  0.52168638  0.45732757
   0.26878813  0.53026856  0.79148736
   0.26491278  0.73178911  0.12452962
   0.26476783  0.73184303  0.45666482
   0.26692290  0.72632033  0.78810078
   0.27097594  0.93908740  0.12345419
   0.27165571  0.93266330  0.45609543
   0.26825863  0.93214448  0.78989070
   0.47537957  0.13326163  0.12554447
   0.46845581  0.12928937  0.45398802
   0.47137261  0.13180990  0.79020953
   0.47362426  0.33864660  0.12592935
   0.46526714  0.32889276  0.44178434
   0.46672779  0.33045508  0.78932057
   0.46871127  0.54192809  0.12670570
   0.46472301  0.54683884  0.46926654
   0.46784570  0.53231726  0.79316698
   0.47434107  0.73855724  0.12003183
   0.45931692  0.72345956  0.45884276
   0.46542086  0.73228285  0.79826210
   0.46073919  0.92932575  0.12874462
   0.46799871  0.92798318  0.45926177
   0.46264513  0.92615108  0.78809139
   0.66478404  0.13367918  0.12162026
   0.66776720  0.12733204  0.46034418
   0.66511815  0.13372206  0.78791153
   0.66751734  0.33529236  0.12582200
   0.66257771  0.32419152  0.46081264
   0.67286813  0.33323135  0.79406158
   0.65896447  0.53182191  0.12468144
   0.65878365  0.53330908  0.45172904
   0.65524445  0.52116497  0.79072636
   0.66844634  0.73604051  0.12079365
   0.67416500  0.73318942  0.45628978
   0.66828526  0.72825598  0.78935726
   0.67366435  0.93798021  0.12126520
   0.66231119  0.92395431  0.45497406
   0.66547529  0.93113853  0.79977001
   0.86571824  0.13068829  0.12737669
   0.86343265  0.13135682  0.45659228
   0.86800182  0.13775963  0.79023838
   0.86600675  0.32922841  0.13071551
   0.86698712  0.33193929  0.45455224
   0.87061704  0.33479290  0.79703744
   0.86141884  0.52933856  0.12351889
   0.86361548  0.52884347  0.46458428
   0.86710989  0.52874971  0.78761101
   0.86471244  0.72827360  0.11738718
   0.87155842  0.72940462  0.46154974
   0.86006928  0.72358513  0.79455235
   0.87450525  0.93158178  0.12268156
   0.87065080  0.92989664  0.46220072
   0.86927897  0.93284245  0.79105830
   0.13524566  0.06261736  0.28821012
   0.13552037  0.06160357  0.62625647
   0.13878341  0.06523994  0.96264177
   0.12715437  0.26367134  0.28806091
   0.13124923  0.25566183  0.62410490
   0.13661954  0.26515023  0.94991399
   0.13216350  0.46588541  0.28966533
   0.12931473  0.46154932  0.62622271
   0.13729617  0.46508816  0.95662026
   0.13591682  0.65947145  0.29477406
   0.13214672  0.66202265  0.62825590
   0.12633847  0.66730502  0.95744707
   0.14081108  0.86366121  0.28740451
   0.13262487  0.86086961  0.62347889
   0.13249653  0.85848232  0.96812267
   0.33665524  0.07074567  0.29201998
   0.33509093  0.06510854  0.62301972
   0.34104314  0.06451166  0.95547013
   0.31981424  0.27031616  0.28352112
   0.33575490  0.26250386  0.61430873
   0.33465425  0.26544729  0.96326615
   0.32516904  0.47139102  0.29184902
   0.32919183  0.45842423  0.63123878
   0.33453900  0.46357717  0.95687017
   0.33425739  0.66675123  0.28477955
   0.33895443  0.66127025  0.61903240
   0.33248360  0.66551679  0.96343564
   0.33760770  0.87270305  0.28937441
   0.33244581  0.86411528  0.62098592
   0.32651600  0.85495824  0.95947779
   0.53582933  0.07335934  0.29135181
   0.53536226  0.06434142  0.62640807
   0.53057476  0.05645202  0.95602304
   0.53765089  0.27114713  0.28537958
   0.54183263  0.26560646  0.62816285
   0.53688385  0.26826643  0.96301601
   0.52770519  0.47735437  0.28963988
   0.52999334  0.45866206  0.61331446
   0.52311441  0.46149911  0.96351112
   0.53697434  0.68744929  0.29736667
   0.52982497  0.65876520  0.64455500
   0.53256521  0.66094924  0.95096961
   0.53161306  0.87302467  0.28961410
   0.53655165  0.87089592  0.63114360
   0.53798146  0.86426922  0.96278420
   0.73154488  0.06976505  0.28808511
   0.73192187  0.06589991  0.62596388
   0.73812183  0.06518290  0.95614954
   0.72628047  0.26808631  0.29284673
   0.74242695  0.27016620  0.62719726
   0.73713959  0.26397966  0.96311956
   0.72931718  0.46920015  0.29464744
   0.73100163  0.46506962  0.62042473
   0.72657063  0.45929923  0.95369729
   0.74444851  0.67325664  0.28474063
   0.72921717  0.65976281  0.62216642
   0.72487863  0.65698856  0.95741889
   0.74520960  0.87651224  0.29034225
   0.72704590  0.86338554  0.62536740
   0.73818499  0.86243154  0.95378559
   0.93764209  0.06987767  0.28929432
   0.92917460  0.06406867  0.62318203
   0.93590254  0.06529096  0.95862457
   0.93371794  0.26801932  0.29473053
   0.94149703  0.26904219  0.62795020
   0.93563759  0.26550070  0.96116809
   0.92953380  0.46994075  0.28819459
   0.93550439  0.46373739  0.62681722
   0.93704086  0.46744312  0.96822637
   0.93697024  0.66549095  0.29081977
   0.93703136  0.66198631  0.62833240
   0.92626874  0.66023355  0.95536776
   0.94591315  0.86901210  0.29033847
   0.93003753  0.86041709  0.63440774
   0.93410113  0.85969382  0.95500413
 
 position of ions in cartesian coordinates  (Angst):
   1.59229339  0.89204617  5.16085520
   1.52564528  0.87845964 10.42933433
   1.66419597  0.85039467 15.72127131
   3.17873422  3.75435108  5.28363362
   3.23994531  3.54432223 10.49470632
   3.23836026  3.62864083 15.66851248
   4.74669489  6.48491709  5.27936050
   4.77703419  6.51307319 10.56669299
   4.89892403  6.46207327 15.69507898
   6.45734097  9.16844511  5.14923308
   6.46242953  9.24303992 10.50730339
   6.26422740  9.37273732  0.11872210
   8.20174849 11.93094139  5.22370870
   7.99169758 12.00432207 10.55651276
   8.05018494 12.02927798 15.67582380
   3.38173153 -1.73333595  5.16297571
   3.20932477 -1.89368100 10.54976962
   3.21959549 -1.98830515  0.04468955
   4.78702878  1.00137105  5.05241951
   4.68246746  0.71828571 10.50907466
   4.82549151  0.94677831 15.66761425
   6.48304490  3.89323329  5.22613520
   6.26426780  3.62546481 10.57676520
   6.44384100  3.59652183 15.67517404
   8.15645463  6.46597710  5.16185004
   8.02645429  6.52006382 10.44990818
   7.93939104  6.43124544 15.72160300
   9.80203038  9.29040485  5.20456637
   9.61811096  9.26005802 10.44002891
   9.65921949  9.22577270  0.04042958
   4.95119313 -4.56823232  5.15979092
   4.85183702 -4.71699017 10.42189964
   4.89081712 -4.78538965  0.01892327
   6.22594510  1.97318454  7.90454162
   6.39676768 -1.94355736 10.45202878
   6.40761875 -1.86085370  0.08109693
   8.01496819  1.16072502  4.89148714
   7.98736373  0.73153923 10.51862171
   8.01271039  0.98103017 15.71426267
   9.63364269  4.04459064  5.23797410
   9.79011657  3.72343933 10.69932642
   9.60257523  3.63390462 15.65410210
  11.39957513  6.58484011  5.19623929
  11.23156632  6.55919665 10.50002564
  11.13985456  6.45784945 15.71195784
   6.43038589 -7.37741012  5.30398888
   6.47283105 -7.38864742 10.43942279
   6.43844791 -7.54392774 15.67510443
   8.04741335 -4.52438021  5.27716881
   8.11492379 -4.72718807 10.51473689
   8.05139090 -4.74272177  0.06458726
   9.67309285 -1.66092603  5.10539839
   9.55622568 -1.88034118 10.40717041
   9.53162305 -1.93065386 15.68499692
  11.57180543  0.77443203  5.20680170
  11.31025016  0.80416424 10.44186035
  11.20318992  0.89685216 15.61496971
  12.85168442  3.72678132  5.15081817
  12.93851246  3.77137583 10.67553685
  12.96225232  3.55718749 15.65359166
   8.04087137-10.24769111  5.20893404
   8.09570290-10.20129741 10.42980523
   8.03830561-10.21734213  0.00611802
   9.59632397 -7.37240089  5.05685013
   9.73661490 -7.57674924 10.55286499
   9.67585387 -7.53186161  0.12662334
  11.18235891 -4.59959799  5.33979130
  11.17345682 -4.70163558 10.41672274
  11.12385301 -4.59969700 15.70672098
  13.03985002 -2.02432817  5.31621928
  12.68985014 -1.94860965 10.56940487
  12.68339018 -1.85672262 15.68065368
  14.68454585  0.77512219  5.26777025
  14.42686620  0.98262299 10.52836791
  14.52126038  0.77812018 15.67920624
   1.56917139 -1.02864360  2.48431235
   1.63850681 -0.94086103  7.87272069
   1.61967659 -0.89303750 13.13934117
   3.15675207  1.85640805  2.55351531
   3.19396917  1.85487778  7.77870173
   3.12421384  1.84649141 13.04553274
   4.77980851  4.59063543  2.56682977
   4.70694431  4.64550224  7.85656371
   4.84806064  4.63954473 13.08594806
   6.35803368  7.33993138  2.68538307
   6.31927937  7.47380590  7.89765059
   6.45660128  7.47482177 13.13213758
   8.05692039 10.18381003  2.55548552
   8.16945357 10.16111191  7.91450564
   8.08848629 10.11902156 13.33300803
   3.31926290 -3.71802146  2.63188662
   3.27173421 -3.74947863  7.83475984
   3.29177270 -3.76746301 13.05130231
   4.98682552 -0.90461578  2.66095350
   4.81293057 -0.94610611  7.64718139
   4.89360987 -1.00010842 13.20078079
   6.42829722  1.91986215  2.40698070
   8.56864803  2.66704153  8.73433723
   6.44353938  1.75199793 13.04554911
   8.15897329  4.60894656  2.44504959
   7.78229668  4.72473784  7.74138840
   7.96000646  4.59064840 13.18280911
   9.59101792  7.48308931  2.59684234
   9.65540144  7.41081228  7.81191405
   9.61562828  7.38292527 13.06804211
   4.78748132 -6.64444584  2.69642024
   4.79894996 -6.60136782  7.81812963
   4.77842815 -6.57235278 13.07412701
   6.41703031 -3.72095385  2.64360723
   6.33823641 -3.65029899  7.69698155
   6.49569405 -3.83565956 13.11681318
   8.05244143 -0.86542024  2.71391534
   7.92671144 -0.82550710  7.50302348
   7.86557291 -0.88771788 13.23265353
   9.76828640  1.90620665  2.62000915
   9.79520257  1.81619851  6.67792208
   9.68065863  1.80400971 12.99536549
  11.34708706  4.60927754  2.52726732
  11.24341542  4.61345459  7.90365564
  11.17942588  4.64127735 13.23331234
   6.44801312 -9.19025863  2.57263188
   6.32813147 -9.41636099  7.87303656
   6.41137926 -9.26094439 13.07104534
   8.01256009 -6.42274890  2.67157359
   8.08320893 -6.57683200  7.91029191
   8.09624171 -6.51857314 13.15509276
   9.59056474 -3.66627662  2.68158442
   9.47268667 -3.64981361  7.72036932
   9.72246837 -3.67249923 12.97517036
  11.30477391 -0.93789414  2.52248327
  11.14956034 -0.94098708  7.84100764
  11.05790735 -1.00841812 13.05641614
  13.03994051  1.79301872  2.56351537
  12.81822663  1.76651482  7.86479830
  12.83583480  1.73438822 13.05662268
   8.02520511-12.12902585  2.54846415
   8.05837478-12.10872019  7.84187522
   8.06136125-12.03770460 13.11422207
   9.65658451 -9.40040714  2.68411766
   9.58624315 -9.28860653  7.90147732
   9.66575753 -9.36884774 13.17989084
  11.18878541 -6.46361123  2.54002239
  11.16677754 -6.53164934  7.91376850
  11.30253706 -6.54175883 13.27818362
  12.81691089 -3.69197637  2.61976687
  12.94953518 -3.83350377  7.90595556
  12.81031462 -3.72902300 13.09300002
  14.47599508 -1.06296129  2.63412651
  14.47049691 -1.12833780  8.01494060
  14.47513746 -1.03122268 12.99682506
   1.60371250  0.91780458  1.93006794
   1.60132320  0.94310028  7.18844914
   1.58980792  0.93679776 12.40318509
   3.17129582  3.66385371  1.95689803
   3.13834766  3.77001021  7.26045317
   3.21768252  3.72573042 12.44080606
   4.76843529  6.47571433  1.96444282
   4.72107728  6.53825234  7.23331270
   4.83660691  6.46846786 12.53198037
   6.37680680  9.23626932  2.05036406
   6.54913483  9.22112257  7.19625648
   6.39865598  9.28782134 12.46907083
   8.03685074 12.00088417  1.91487932
   8.06856875 11.99569748  7.20661685
   8.10012031 11.97927107 12.51195473
   3.28963980 -1.89227864  1.96105620
   3.19847960 -1.91887702  7.09763908
   3.24934588 -1.85430741 12.54921501
   4.78529883  0.96415232  1.95410465
   4.77964847  0.97924101  7.11429011
   4.76440262  0.89342129 12.48117667
   6.43531011  3.72673202  1.90580185
   6.20805427  3.79200758  7.19582763
   6.43104168  3.64505381 12.45366996
   8.02174802  6.50828623  1.95941304
   8.02101516  6.51105850  7.18539940
   7.99391140  6.40402995 12.40038378
   9.73894303  9.31351741  1.94249150
   9.69271081  9.21448894  7.17644038
   9.66119430  9.25461216 12.42854713
   4.89852403 -4.76914850  1.97538126
   4.81082945 -4.72800430  7.14328138
   4.85459048 -4.73352842 12.43356389
   6.53739469 -1.88159919  1.98143702
   6.39163225 -1.90106952  6.95126232
   6.41596178 -1.89965221 12.41957652
   8.13392198  1.02064577  1.99365246
   8.14134630  1.14469857  7.38368140
   8.04960454  0.89873625 12.48009794
   9.76176089  3.68318932  1.88864237
   9.51933138  3.68216445  7.21966817
   9.63946988  3.72007233 12.56026714
  11.18764933  6.53212628  2.02573389
  11.23527053  6.41221271  7.22626111
  11.17743785  6.46130241 12.40023578
   6.42626794 -7.40363937  1.91363560
   6.39919346 -7.53370430  7.24329247
   6.42930169 -7.40769922 12.39740595
   8.07090787 -4.63124064  1.97974791
   7.94180919 -4.71712825  7.25066330
   8.09738458 -4.73456151 12.49417402
   9.58379876 -1.77237801  1.96180174
   9.59431242 -1.74912620  7.10773724
   9.46808839 -1.86907915 12.44169581
  11.30372223  0.94226497  1.90062912
  11.32680114  0.82280205  7.17949818
  11.23977335  0.83599352 12.42015377
  12.97098772  3.68457844  1.90804882
  12.76672942  3.64732029  7.15879606
  12.85001564  3.70336104 12.58399322
   8.01937438-10.24636954  2.00421025
   8.00635966-10.20518891  7.18425794
   8.09466512-10.17962772 12.43401780
   9.61960500 -7.48272876  2.05674484
   9.64931309 -7.45860538  7.15215901
   9.70149428 -7.46942722 12.54099763
  11.19322475 -4.62922417  1.94350946
  11.20691921 -4.66674694  7.31000822
  11.23428846 -4.71676649 12.39267726
  12.82081971 -1.90196944  1.84702999
  12.88502082 -1.98163636  7.26226106
  12.74571566 -1.90260105 12.50189581
  14.53591840  0.79564765  1.93033450
  14.49133399  0.82588807  7.27250399
  14.50400169  0.88607630 12.44691866
   1.59245979 -1.01244378  4.53484663
   1.58651126 -1.03040559  9.85384203
   1.64203948 -1.02520130 15.14670184
   3.14547953  1.90305522  4.53249879
   3.11397317  1.73431955  9.81998818
   3.23356017  1.79172590 14.94643636
   4.81327213  4.65210525  4.55774348
   4.75544606  4.63137182  9.85331083
   4.84816451  4.56944176 15.05195625
   6.40151661  7.29838592  4.63812688
   6.39170642  7.38650541  9.88530196
   6.38747369  7.54110942 15.06496567
   8.08428567 10.07657851  4.52217051
   7.99593279 10.15177989  9.81013800
   7.97568614 10.12028988 15.23294094
   3.27888273 -3.70679833  4.59479278
   3.22092330 -3.76357357  9.80291333
   3.26402436 -3.85486841 15.03385941
   4.74954269 -0.69000765  4.46106733
   4.81496208 -1.02112550  9.66585006
   4.82979310 -0.96475070 15.15652603
   6.41094869  2.03834314  4.59210265
   6.33896453  1.80150719  9.93223620
   6.42347234  1.79879958 15.05588840
   8.05641019  4.63498514  4.48086794
   8.05010065  4.49310293  9.74017470
   8.03219865  4.64250382 15.15919273
   9.74093450  7.45926370  4.55316582
   9.63027304  7.41150685  9.77091237
   9.50884954  7.36651902 15.09691790
   4.90293051 -6.44686426  4.58427947
   4.82659241 -6.56606372  9.85622727
   4.72456475 -6.60930437 15.04255912
   6.50944456 -3.71508189  4.49030924
   6.49850729 -3.85061306  9.88383792
   6.48008614 -3.74454640 15.15259019
   8.08901442 -0.70189558  4.55734288
   7.95698882 -0.99436462  9.65020566
   7.92445834 -0.85892313 15.16038040
   9.85452025  2.09762911  4.67892022
   9.56612192  1.79743360 10.14176039
   9.60575384  1.78968030 14.96304578
  11.30493572  4.75929874  4.55693726
  11.32754999  4.66077966  9.93073834
  11.28572376  4.54847139 15.14894263
   6.44917943 -9.22525748  4.53287938
   6.42110562 -9.28439302  9.84923816
   6.46523377 -9.38081607 15.04454958
   8.00295695 -6.38725955  4.60780121
   8.14964808 -6.58334884  9.86864480
   8.05730248 -6.59588345 15.15421940
   9.64601999 -3.62605111  4.63613434
   9.62633299 -3.70711237  9.76208220
   9.54422909 -3.72578366 15.00596448
  11.41010737 -0.99242192  4.48025541
  11.17891853 -0.96820079  9.78948675
  11.12167254 -0.94639444 15.06452201
  13.05209299  1.83036512  4.56839421
  12.80025851  1.90058122  9.83985261
  12.88223090  1.73200265 15.00735370
   8.10881726-12.09669714  4.55190563
   7.99391563-12.05963756  9.80546708
   8.05790122-12.13638663 15.08349288
   9.67193610 -9.27988621  4.63744177
   9.74277666 -9.37406854  9.88049177
   9.66711512 -9.34175608 15.12351382
  11.26338323 -6.40676086  4.53460182
  11.26150969 -6.57646655  9.86266490
  11.30370030 -6.54622686 15.23457243
  12.89707875 -3.78444251  4.57590778
  12.86936410 -3.83414950  9.88650546
  12.76863652 -3.70855147 15.03224848
  14.60705140 -1.07200902  4.56833468
  14.41010435 -0.97051666  9.98209787
  14.43698815 -1.03724603 15.02652688
 


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


 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   :     135962.45 KBytes
  max/ min on nodes  :       7013.81       4282.83


 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    68963. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7643. 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          646
 Maximum index for augmentation-charges         1192 (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      0.0092: real time      0.0092


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


    POTLOK:  cpu time      0.1598: real time      0.1614
    SETDIJ:  cpu time      0.9934: real time      0.9963
     EDDAV:  cpu time      6.1054: real time      6.1451
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      7.2600: real time      7.3044

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.8168590E+04  (-0.5377315E+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  =    -42582.81336031
  -Hartree energ DENC   =     -9481.43232830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86498051
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.05857866
  eigenvalues    EBANDS =      4140.77221091
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      8168.58959954 eV

  energy without entropy =     8168.64817820  energy(sigma->0) =     8168.61888887


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




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


     EDDAV:  cpu time      7.1937: real time      7.2513
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      7.1942: real time      7.2518

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.9270185E+04  (-0.8672876E+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  =    -42582.81336031
  -Hartree energ DENC   =     -9481.43232830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86498051
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5129.47100557
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1101.59503828 eV

  energy without entropy =    -1101.59503828  energy(sigma->0) =    -1101.59503828


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




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


     EDDAV:  cpu time      7.0576: real time      7.1074
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.0582: real time      7.1079

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) :-0.9404478E+03  (-0.9250815E+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  =    -42582.81336031
  -Hartree energ DENC   =     -9481.43232830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86498051
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6069.91883167
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2042.04286438 eV

  energy without entropy =    -2042.04286438  energy(sigma->0) =    -2042.04286438


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




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


     EDDAV:  cpu time      7.5205: real time      7.5708
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      7.5210: real time      7.5714

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.2714692E+02  (-0.2693152E+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  =    -42582.81336031
  -Hartree energ DENC   =     -9481.43232830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86498051
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6097.06574875
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2069.18978146 eV

  energy without entropy =    -2069.18978146  energy(sigma->0) =    -2069.18978146


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




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


     EDDAV:  cpu time      7.3196: real time      7.3751
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1400: real time      0.1409
    MIXING:  cpu time      0.0039: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      7.4646: real time      7.5215

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) :-0.6876621E+00  (-0.6852235E+00)
 number of electron    1200.0000016 magnetization     140.3913962
 augmentation part       -0.3606261 magnetization     142.3677114

 Broyden mixing:
  rms(total) = 0.11950E+02    rms(broyden)= 0.11948E+02
  rms(prec ) = 0.13348E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =     -9481.43232830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        83.86498051
  PAW double counting   =     40036.81453051   -36660.16812401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6097.75341085
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2069.87744355 eV

  energy without entropy =    -2069.87744355  energy(sigma->0) =    -2069.87744355


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




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


    POTLOK:  cpu time      0.1487: real time      0.1498
    SETDIJ:  cpu time      0.9919: real time      0.9944
    EDDIAG:  cpu time      0.7535: real time      0.7580
  RMM-DIIS:  cpu time      3.4531: real time      3.4764
    ORTHCH:  cpu time      0.1675: real time      0.1684
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1360: real time      0.1366
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6545: real time      5.6873

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3139875E+03  (-0.1097673E+03)
 number of electron    1200.0000011 magnetization     106.9212182
 augmentation part      -25.9924675 magnetization     103.4575949

 Broyden mixing:
  rms(total) = 0.49914E+01    rms(broyden)= 0.49899E+01
  rms(prec ) = 0.51314E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0442
  1.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11709.92411133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       279.94383317
  PAW double counting   =     67531.53689626   -64208.85737296
  entropy T*S    EENTRO =        -0.00151334
  eigenvalues    EBANDS =     -3697.38454156
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1755.88990117 eV

  energy without entropy =    -1755.88838783  energy(sigma->0) =    -1755.88914450


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




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


    POTLOK:  cpu time      0.2270: real time      0.2285
    SETDIJ:  cpu time      0.9991: real time      1.0016
    EDDIAG:  cpu time      0.8118: real time      0.8165
  RMM-DIIS:  cpu time      3.5189: real time      3.5648
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1367: real time      0.1372
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8550: real time      5.9110

 eigenvalue-minimisations  :  3385
 total energy-change (2. order) :-0.2330944E+02  (-0.1956122E+02)
 number of electron    1200.0000011 magnetization      71.1942955
 augmentation part      -32.1037011 magnetization      68.7634487

 Broyden mixing:
  rms(total) = 0.32455E+01    rms(broyden)= 0.32446E+01
  rms(prec ) = 0.33268E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1446
  1.1446  1.1446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11993.10499209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       300.74528463
  PAW double counting   =     92528.31497007   -89228.67898108
  entropy T*S    EENTRO =        -0.02611668
  eigenvalues    EBANDS =     -3435.24641715
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1779.19934370 eV

  energy without entropy =    -1779.17322702  energy(sigma->0) =    -1779.18628536


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




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


    POTLOK:  cpu time      0.1458: real time      0.1467
    SETDIJ:  cpu time      0.9961: real time      0.9986
    EDDIAG:  cpu time      0.7413: real time      0.7460
  RMM-DIIS:  cpu time      3.4818: real time      3.5133
    ORTHCH:  cpu time      0.1588: real time      0.1596
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1352: real time      0.1357
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6633: real time      5.7044

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.9261663E+01  (-0.2585135E+01)
 number of electron    1200.0000010 magnetization      42.1408239
 augmentation part      -31.9445142 magnetization      40.5223026

 Broyden mixing:
  rms(total) = 0.18241E+01    rms(broyden)= 0.18232E+01
  rms(prec ) = 0.19278E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3488
  2.2303  1.1341  0.6819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11838.20876573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.34304553
  PAW double counting   =    113714.86744467  -110430.99121135
  entropy T*S    EENTRO =        -0.01171093
  eigenvalues    EBANDS =     -3572.25671747
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1788.46100668 eV

  energy without entropy =    -1788.44929575  energy(sigma->0) =    -1788.45515122


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




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


    POTLOK:  cpu time      0.1743: real time      0.1759
    SETDIJ:  cpu time      0.9962: real time      0.9988
    EDDIAG:  cpu time      0.7358: real time      0.7401
  RMM-DIIS:  cpu time      3.4821: real time      3.5055
    ORTHCH:  cpu time      0.1741: real time      0.1751
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1452: real time      0.1458
    MIXING:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      5.7138: real time      5.7472

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.4308456E+01  (-0.9351026E+00)
 number of electron    1200.0000011 magnetization      33.0311967
 augmentation part      -31.0729802 magnetization      31.7109907

 Broyden mixing:
  rms(total) = 0.95463E+00    rms(broyden)= 0.95417E+00
  rms(prec ) = 0.98326E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2106
  2.4835  1.1031  0.6280  0.6280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11777.66726515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       284.56993643
  PAW double counting   =    128431.32274365  -125158.61086951
  entropy T*S    EENTRO =        -0.00997568
  eigenvalues    EBANDS =     -3621.17094127
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1792.76946294 eV

  energy without entropy =    -1792.75948726  energy(sigma->0) =    -1792.76447510


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




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


    POTLOK:  cpu time      0.1560: real time      0.1569
    SETDIJ:  cpu time      0.9923: real time      0.9947
    EDDIAG:  cpu time      0.7354: real time      0.7398
  RMM-DIIS:  cpu time      3.5277: real time      3.5515
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1355: real time      0.1361
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7090: real time      5.7422

 eigenvalue-minimisations  :  3436
 total energy-change (2. order) :-0.2563204E+01  (-0.3629659E+00)
 number of electron    1200.0000011 magnetization      20.5725842
 augmentation part      -31.5044294 magnetization      19.5211633

 Broyden mixing:
  rms(total) = 0.65686E+00    rms(broyden)= 0.65669E+00
  rms(prec ) = 0.67922E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2315
  2.5547  1.0942  0.9354  0.9354  0.6376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11824.72012091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.51009891
  PAW double counting   =    130176.11176518  -126905.07076367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3577.96055480
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1795.33266671 eV

  energy without entropy =    -1795.33266670  energy(sigma->0) =    -1795.33266671


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




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


    POTLOK:  cpu time      0.1442: real time      0.1451
    SETDIJ:  cpu time      0.9947: real time      0.9971
    EDDIAG:  cpu time      0.7373: real time      0.7422
  RMM-DIIS:  cpu time      3.5013: real time      3.5245
    ORTHCH:  cpu time      0.1647: real time      0.1657
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1374: real time      0.1380
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.6846: real time      5.7175

 eigenvalue-minimisations  :  3425
 total energy-change (2. order) :-0.1915482E+01  (-0.3036955E+00)
 number of electron    1200.0000010 magnetization      14.0483038
 augmentation part      -32.4988624 magnetization      11.4998338

 Broyden mixing:
  rms(total) = 0.69229E+00    rms(broyden)= 0.69044E+00
  rms(prec ) = 0.79980E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  2.6269  1.5161  1.0640  1.0640  0.5843  0.4448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11873.53988429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.34257412
  PAW double counting   =    129454.62552983  -126183.48473217
  entropy T*S    EENTRO =        -0.01404797
  eigenvalues    EBANDS =     -3533.97449713
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.24814902 eV

  energy without entropy =    -1797.23410105  energy(sigma->0) =    -1797.24112504


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




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


    POTLOK:  cpu time      0.1455: real time      0.1464
    SETDIJ:  cpu time      0.9894: real time      0.9918
    EDDIAG:  cpu time      0.7356: real time      0.7400
  RMM-DIIS:  cpu time      3.6804: real time      3.7049
    ORTHCH:  cpu time      0.1567: real time      0.1575
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1348: real time      0.1353
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8466: real time      5.8803

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.4391838E+00  (-0.1191855E+00)
 number of electron    1200.0000010 magnetization       5.4235457
 augmentation part      -32.7312645 magnetization       3.1595580

 Broyden mixing:
  rms(total) = 0.42031E+00    rms(broyden)= 0.42005E+00
  rms(prec ) = 0.51637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4015
  3.4434  2.3330  0.9891  0.9891  0.8944  0.5809  0.5809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11876.39262991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       290.13271629
  PAW double counting   =    128669.32015363  -125397.65301271
  entropy T*S    EENTRO =        -0.01208509
  eigenvalues    EBANDS =     -3531.87938361
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.68733281 eV

  energy without entropy =    -1797.67524772  energy(sigma->0) =    -1797.68129027


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




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


    POTLOK:  cpu time      0.1432: real time      0.1442
    SETDIJ:  cpu time      0.9979: real time      1.0003
    EDDIAG:  cpu time      0.7482: real time      0.7529
  RMM-DIIS:  cpu time      3.5381: real time      3.5630
    ORTHCH:  cpu time      0.1568: real time      0.1578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1384: real time      0.1390
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.7269: real time      5.7614

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.2759468E+00  (-0.1575740E+00)
 number of electron    1200.0000011 magnetization       3.5187439
 augmentation part      -32.1741401 magnetization       3.3648737

 Broyden mixing:
  rms(total) = 0.53389E+00    rms(broyden)= 0.53228E+00
  rms(prec ) = 0.57653E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2867
  3.6153  2.2830  1.0227  0.9896  0.9896  0.5999  0.3967  0.3967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11847.43015601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.38006807
  PAW double counting   =    127760.12689377  -124487.60049628
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -3559.23649772
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1797.96327960 eV

  energy without entropy =    -1797.96327958  energy(sigma->0) =    -1797.96327959


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




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


    POTLOK:  cpu time      0.1553: real time      0.1587
    SETDIJ:  cpu time      0.9898: real time      0.9922
    EDDIAG:  cpu time      0.7384: real time      0.7426
  RMM-DIIS:  cpu time      3.4885: real time      3.5114
    ORTHCH:  cpu time      0.1567: real time      0.1575
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1350: real time      0.1356
    MIXING:  cpu time      0.0035: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.6684: real time      5.7028

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.2796867E+00  (-0.2403344E-01)
 number of electron    1200.0000011 magnetization       1.1746224
 augmentation part      -32.1413491 magnetization       1.0621041

 Broyden mixing:
  rms(total) = 0.38765E+00    rms(broyden)= 0.38752E+00
  rms(prec ) = 0.44237E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3394
  4.1471  2.3334  0.8854  0.8854  0.9902  0.7436  0.7436  0.7035  0.6222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11848.41533994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.38856245
  PAW double counting   =    127910.60939584  -124638.21050857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3558.41198465
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.24296628 eV

  energy without entropy =    -1798.24296627  energy(sigma->0) =    -1798.24296628


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




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


    POTLOK:  cpu time      0.1431: real time      0.1441
    SETDIJ:  cpu time      1.0032: real time      1.0062
    EDDIAG:  cpu time      0.7456: real time      0.7500
  RMM-DIIS:  cpu time      3.4909: real time      3.5140
    ORTHCH:  cpu time      0.1618: real time      0.1629
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1383: real time      0.1388
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.6877: real time      5.7210

 eigenvalue-minimisations  :  3426
 total energy-change (2. order) : 0.2526179E-01  (-0.3331812E-01)
 number of electron    1200.0000011 magnetization       0.8327986
 augmentation part      -32.1359053 magnetization       0.7728637

 Broyden mixing:
  rms(total) = 0.19367E+00    rms(broyden)= 0.19360E+00
  rms(prec ) = 0.23702E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  4.3799  2.3776  1.0660  1.0660  0.9686  0.9686  0.8855  0.5870  0.5569  0.5569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11846.65212307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.14133518
  PAW double counting   =    127733.26247414  -124460.72264050
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -3560.04365880
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.21770448 eV

  energy without entropy =    -1798.21770447  energy(sigma->0) =    -1798.21770448


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




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


    POTLOK:  cpu time      0.1691: real time      0.1710
    SETDIJ:  cpu time      0.9843: real time      0.9867
    EDDIAG:  cpu time      0.7400: real time      0.7446
  RMM-DIIS:  cpu time      3.5799: real time      3.6051
    ORTHCH:  cpu time      0.1587: real time      0.1596
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1352: real time      0.1357
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.7720: real time      5.8074

 eigenvalue-minimisations  :  3499
 total energy-change (2. order) : 0.4669911E-01  (-0.6334227E-02)
 number of electron    1200.0000011 magnetization       0.7100175
 augmentation part      -32.1377688 magnetization       0.6812232

 Broyden mixing:
  rms(total) = 0.17377E+00    rms(broyden)= 0.17376E+00
  rms(prec ) = 0.20435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3157
  4.4285  2.3952  1.2156  1.2156  1.0026  1.0026  0.9477  0.5418  0.5418  0.5906
  0.5906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11846.21512787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.07303887
  PAW double counting   =    127620.08562711  -124347.46632812
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =     -3560.44512388
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.17100537 eV

  energy without entropy =    -1798.17100529  energy(sigma->0) =    -1798.17100533


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




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


    POTLOK:  cpu time      0.1450: real time      0.1459
    SETDIJ:  cpu time      0.9962: real time      0.9989
    EDDIAG:  cpu time      0.7457: real time      0.7505
  RMM-DIIS:  cpu time      3.7240: real time      3.7522
    ORTHCH:  cpu time      0.1575: real time      0.1583
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      5.9087: real time      5.9465

 eigenvalue-minimisations  :  3539
 total energy-change (2. order) : 0.1476090E-01  (-0.1975221E-02)
 number of electron    1200.0000011 magnetization       0.3887920
 augmentation part      -32.1438332 magnetization       0.3805920

 Broyden mixing:
  rms(total) = 0.15659E+00    rms(broyden)= 0.15659E+00
  rms(prec ) = 0.18142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3576
  4.4885  2.4051  1.5583  1.5583  1.0397  1.0397  0.8188  0.8188  0.7711  0.6069
  0.6069  0.5796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11846.13762207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.05625627
  PAW double counting   =    127604.78909507  -124332.16117247
  entropy T*S    EENTRO =        -0.00000225
  eigenvalues    EBANDS =     -3560.49970763
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.15624447 eV

  energy without entropy =    -1798.15624222  energy(sigma->0) =    -1798.15624335


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




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


    POTLOK:  cpu time      0.1770: real time      0.1785
    SETDIJ:  cpu time      0.9822: real time      0.9871
    EDDIAG:  cpu time      0.7334: real time      0.7378
  RMM-DIIS:  cpu time      3.5577: real time      3.5810
    ORTHCH:  cpu time      0.1567: real time      0.1578
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1361: real time      0.1367
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      5.7483: real time      5.7841

 eigenvalue-minimisations  :  3445
 total energy-change (2. order) : 0.1501307E-01  (-0.3945127E-02)
 number of electron    1200.0000011 magnetization       0.1917236
 augmentation part      -32.1599800 magnetization       0.1950615

 Broyden mixing:
  rms(total) = 0.90647E-01    rms(broyden)= 0.90632E-01
  rms(prec ) = 0.10609E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3730
  4.5771  2.3607  1.8807  1.8807  1.0530  1.0530  1.1062  0.7830  0.7830  0.5767
  0.5767  0.6277  0.5911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11846.01645543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.02982048
  PAW double counting   =    127612.76909227  -124340.15054558
  entropy T*S    EENTRO =        -0.00027140
  eigenvalues    EBANDS =     -3560.56978033
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.14123140 eV

  energy without entropy =    -1798.14096001  energy(sigma->0) =    -1798.14109571


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




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


    POTLOK:  cpu time      0.1456: real time      0.1464
    SETDIJ:  cpu time      0.9934: real time      0.9960
    EDDIAG:  cpu time      0.7496: real time      0.7539
  RMM-DIIS:  cpu time      3.5535: real time      3.5822
    ORTHCH:  cpu time      0.1903: real time      0.1912
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1370: real time      0.1376
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      5.7754: real time      5.8135

 eigenvalue-minimisations  :  3437
 total energy-change (2. order) : 0.6494936E-02  (-0.2789469E-02)
 number of electron    1200.0000011 magnetization       0.0739469
 augmentation part      -32.1869729 magnetization       0.0462863

 Broyden mixing:
  rms(total) = 0.29351E-01    rms(broyden)= 0.29274E-01
  rms(prec ) = 0.32566E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3598
  4.6428  2.2521  2.0170  2.0170  1.1157  1.1157  1.1547  0.8286  0.8286  0.5812
  0.5812  0.6942  0.5753  0.6335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11846.36435647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.05339597
  PAW double counting   =    127623.23319239  -124350.62972446
  entropy T*S    EENTRO =        -0.00515418
  eigenvalues    EBANDS =     -3560.21899830
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.13473647 eV

  energy without entropy =    -1798.12958228  energy(sigma->0) =    -1798.13215938


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




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


    POTLOK:  cpu time      0.1620: real time      0.1637
    SETDIJ:  cpu time      0.9977: real time      1.0001
    EDDIAG:  cpu time      0.7878: real time      0.7923
  RMM-DIIS:  cpu time      3.6830: real time      3.7097
    ORTHCH:  cpu time      0.1602: real time      0.1611
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1352: real time      0.1358
    MIXING:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      5.9319: real time      5.9686

 eigenvalue-minimisations  :  3554
 total energy-change (2. order) :-0.6544256E-03  (-0.6163704E-03)
 number of electron    1200.0000011 magnetization       0.0434075
 augmentation part      -32.1901230 magnetization      -0.0016344

 Broyden mixing:
  rms(total) = 0.80384E-02    rms(broyden)= 0.79140E-02
  rms(prec ) = 0.94035E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3747
  4.6903  2.3794  2.1237  2.1237  1.1298  1.1298  1.1712  0.9755  0.9755  0.7678
  0.7678  0.5832  0.5832  0.6307  0.5882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11845.69296425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.99173666
  PAW double counting   =    127624.99418553  -124352.39036378
  entropy T*S    EENTRO =        -0.00796741
  eigenvalues    EBANDS =     -3560.82692624
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.13539089 eV

  energy without entropy =    -1798.12742348  energy(sigma->0) =    -1798.13140719


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.1446: real time      0.1457
    SETDIJ:  cpu time      0.9951: real time      0.9975
    EDDIAG:  cpu time      0.7328: real time      0.7371
  RMM-DIIS:  cpu time      2.5026: real time      2.5203
    ORTHCH:  cpu time      0.1566: real time      0.1575
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.5331: real time      4.5595

 eigenvalue-minimisations  :  2303
 total energy-change (2. order) :-0.1010563E-03  (-0.4269952E-04)
 number of electron    1200.0000011 magnetization       0.0434075
 augmentation part      -32.1901230 magnetization      -0.0016344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42582.81336031
  -Hartree energ DENC   =    -11845.47039125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.96538515
  PAW double counting   =    127618.98651582  -124346.37703400
  entropy T*S    EENTRO =        -0.00533248
  eigenvalues    EBANDS =     -3561.03154378
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1798.13549195 eV

  energy without entropy =    -1798.13015947  energy(sigma->0) =    -1798.13282571


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -12.9193       2 -13.1884       3 -13.2336       4 -13.0317       5 -13.2080
       6 -13.3679       7 -13.0279       8 -13.2882       9 -13.1578      10 -13.0450
      11 -13.1487      12 -13.2128      13 -12.8042      14 -13.2728      15 -13.1534
      16 -12.3888      17 -13.1765      18 -12.9128      19 -12.3550      20 -13.3297
      21 -13.1932      22 -13.4272      23 -13.5801      24 -13.4590      25 -13.5544
      26 -13.7995      27 -13.2949      28 -12.8641      29 -13.2789      30 -13.0843
      31 -12.3170      32 -12.8259      33 -12.8096      34 -13.9738      35 -12.8688
      36 -12.7443      37 -13.4713      38 -13.3869      39 -13.2585      40 -14.0492
      41 -13.8353      42 -13.5498      43 -13.2558      44 -13.2048      45 -13.2582
      46 -12.9577      47 -13.0367      48 -13.1668      49 -12.3512      50 -12.8826
      51 -12.8769      52 -12.8031      53 -13.2014      54 -13.1452      55 -13.8303
      56 -13.5149      57 -13.2607      58 -13.3602      59 -13.3611      60 -13.3149
      61 -13.1563      62 -13.1902      63 -13.2307      64 -12.9781      65 -13.0690
      66 -13.1555      67 -12.9563      68 -13.0925      69 -13.1350      70 -13.1366
      71 -13.4310      72 -13.1427      73 -13.2723      74 -13.2627      75 -13.1789
      76 -13.0554      77 -13.1074      78 -13.3412      79 -12.8473      80 -13.1585
      81 -13.1248      82 -13.2016      83 -13.2692      84 -13.2870      85 -13.1198
      86 -13.3223      87 -13.2271      88 -13.0475      89 -12.9998      90 -13.3489
      91 -12.7477      92 -12.9342      93 -13.0080      94 -12.4199      95 -12.5994
      96 -13.0760      97 -13.2304      98 -15.0245      99 -13.4789     100 -13.6715
     101 -14.1863     102 -13.6980     103 -13.0723     104 -13.2034     105 -13.3331
     106 -12.9110     107 -13.0916     108 -13.0680     109 -12.1722     110 -12.5073
     111 -13.1515     112 -12.5153     113 -12.9754     114 -13.2795     115 -13.5882
     116 -14.4630     117 -13.4471     118 -13.4244     119 -13.6894     120 -13.4183
     121 -12.9349     122 -13.1959     123 -13.2973     124 -12.9482     125 -12.9855
     126 -13.0225     127 -12.8981     128 -13.1825     129 -13.1525     130 -13.0146
     131 -13.4005     132 -13.3987     133 -13.2624     134 -13.4091     135 -13.3827
     136 -13.1634     137 -13.0571     138 -13.2849     139 -13.1171     140 -13.0823
     141 -13.0641     142 -12.8917     143 -12.8933     144 -13.2142     145 -13.1158
     146 -13.1083     147 -13.1284     148 -13.2844     149 -13.1647     150 -13.3704
     151 -64.4627     152 -64.4949     153 -64.7286     154 -64.5922     155 -64.5921
     156 -64.5673     157 -64.3138     158 -64.5534     159 -64.6379     160 -64.4846
     161 -64.4103     162 -64.4846     163 -64.5298     164 -64.3060     165 -64.5939
     166 -64.0733     167 -64.1498     168 -64.5013     169 -64.3171     170 -64.4659
     171 -64.5791     172 -64.7362     173 -65.4568     174 -64.9749     175 -64.6659
     176 -64.8217     177 -64.8554     178 -64.3793     179 -64.4065     180 -64.5376
     181 -63.9421     182 -64.1563     183 -64.3289     184 -64.0528     185 -63.2243
     186 -64.5409     187 -64.5704     188 -65.2615     189 -64.8042     190 -64.9730
     191 -65.8491     192 -65.0285     193 -64.4186     194 -64.7249     195 -64.6946
     196 -64.3728     197 -64.3652     198 -64.4580     199 -64.1489     200 -64.1784
     201 -64.3737     202 -64.1457     203 -64.4868     204 -64.7489     205 -64.4951
     206 -65.3662     207 -64.8886     208 -64.5839     209 -64.7474     210 -64.7884
     211 -64.4604     212 -64.4741     213 -64.5454     214 -64.3847     215 -64.2013
     216 -64.2567     217 -64.3043     218 -64.2953     219 -64.5244     220 -64.6650
     221 -64.4949     222 -64.7667     223 -64.6633     224 -64.3637     225 -64.6523
     226 -63.9956     227 -64.5429     228 -64.6435     229 -64.0748     230 -64.6527
     231 -64.7134     232 -64.4301     233 -64.6969     234 -64.6936     235 -64.4674
     236 -64.8620     237 -64.5628     238 -64.2142     239 -64.7155     240 -64.6579
     241 -64.0111     242 -64.4446     243 -64.2037     244 -62.8881     245 -64.3190
     246 -64.3361     247 -64.3288     248 -65.0217     249 -64.9659     250 -65.2991
     251 -65.3614     252 -65.1904     253 -64.5770     254 -64.8584     255 -64.6013
     256 -64.4633     257 -64.4445     258 -64.3899     259 -62.6772     260 -63.8903
     261 -64.2030     262 -63.5398     263 -64.1883     264 -64.5201     265 -65.3811
     266 -64.8994     267 -64.7737     268 -64.8751     269 -64.7702     270 -64.6584
     271 -64.3465     272 -64.5814     273 -64.7316     274 -64.2142     275 -64.4371
     276 -64.4689     277 -64.2575     278 -64.4135     279 -64.5077     280 -64.5418
     281 -64.9801     282 -64.6533     283 -64.6175     284 -64.7561     285 -64.6319
     286 -64.5467     287 -64.5576     288 -64.4995     289 -64.4699     290 -64.6071
     291 -64.6588     292 -64.1798     293 -64.5341     294 -64.5120     295 -64.4030
     296 -64.4549     297 -64.5582     298 -64.4979     299 -64.5461     300 -64.3714
 
 
 
 E-fermi :   4.1890     XC(G=0): -10.7308     alpha+bet :-10.7496

 Fermi energy:         4.1889908487

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4831      1.00000
      2     -13.0133      1.00000
      3     -12.7762      1.00000
      4     -12.7438      1.00000
      5     -12.6867      1.00000
      6     -12.5870      1.00000
      7     -12.4947      1.00000
      8     -12.4497      1.00000
      9     -12.3974      1.00000
     10     -12.3475      1.00000
     11     -12.3389      1.00000
     12     -12.2881      1.00000
     13     -12.1853      1.00000
     14     -12.1737      1.00000
     15     -12.1588      1.00000
     16     -12.1006      1.00000
     17     -12.0485      1.00000
     18     -11.9917      1.00000
     19     -11.9551      1.00000
     20     -11.9399      1.00000
     21     -11.8827      1.00000
     22     -11.8421      1.00000
     23     -11.7866      1.00000
     24     -11.7534      1.00000
     25     -11.7297      1.00000
     26     -11.7032      1.00000
     27     -11.6212      1.00000
     28     -11.6091      1.00000
     29     -11.5508      1.00000
     30     -11.5333      1.00000
     31     -11.5123      1.00000
     32     -11.4716      1.00000
     33     -11.4530      1.00000
     34     -11.3936      1.00000
     35     -11.3926      1.00000
     36     -11.3648      1.00000
     37     -11.3298      1.00000
     38     -11.3282      1.00000
     39     -11.3062      1.00000
     40     -11.2917      1.00000
     41     -11.2724      1.00000
     42     -11.2677      1.00000
     43     -11.2576      1.00000
     44     -11.2272      1.00000
     45     -11.2209      1.00000
     46     -11.1959      1.00000
     47     -11.1900      1.00000
     48     -11.1729      1.00000
     49     -11.1552      1.00000
     50     -11.1469      1.00000
     51     -11.1334      1.00000
     52     -11.1117      1.00000
     53     -11.0983      1.00000
     54     -11.0729      1.00000
     55     -11.0648      1.00000
     56     -11.0412      1.00000
     57     -11.0278      1.00000
     58     -10.9924      1.00000
     59     -10.9860      1.00000
     60     -10.9722      1.00000
     61     -10.9552      1.00000
     62     -10.9436      1.00000
     63     -10.9322      1.00000
     64     -10.9071      1.00000
     65     -10.8953      1.00000
     66     -10.8727      1.00000
     67     -10.8551      1.00000
     68     -10.8368      1.00000
     69     -10.8270      1.00000
     70     -10.8121      1.00000
     71     -10.8003      1.00000
     72     -10.7852      1.00000
     73     -10.7367      1.00000
     74     -10.7132      1.00000
     75     -10.7068      1.00000
     76     -10.6937      1.00000
     77     -10.6771      1.00000
     78     -10.6686      1.00000
     79     -10.6477      1.00000
     80     -10.6216      1.00000
     81     -10.6116      1.00000
     82     -10.5935      1.00000
     83     -10.5769      1.00000
     84     -10.5667      1.00000
     85     -10.5512      1.00000
     86     -10.5348      1.00000
     87     -10.5260      1.00000
     88     -10.5184      1.00000
     89     -10.5063      1.00000
     90     -10.4948      1.00000
     91     -10.4746      1.00000
     92     -10.4625      1.00000
     93     -10.4578      1.00000
     94     -10.4495      1.00000
     95     -10.4387      1.00000
     96     -10.4230      1.00000
     97     -10.4169      1.00000
     98     -10.4098      1.00000
     99     -10.3991      1.00000
    100     -10.3897      1.00000
    101     -10.3759      1.00000
    102     -10.3514      1.00000
    103     -10.3385      1.00000
    104     -10.3151      1.00000
    105     -10.3121      1.00000
    106     -10.3092      1.00000
    107     -10.2997      1.00000
    108     -10.2832      1.00000
    109     -10.2796      1.00000
    110     -10.2708      1.00000
    111     -10.2436      1.00000
    112     -10.2358      1.00000
    113     -10.2315      1.00000
    114     -10.2206      1.00000
    115     -10.2164      1.00000
    116     -10.2023      1.00000
    117     -10.1805      1.00000
    118     -10.1674      1.00000
    119     -10.1484      1.00000
    120     -10.1325      1.00000
    121     -10.1202      1.00000
    122     -10.1184      1.00000
    123     -10.0921      1.00000
    124     -10.0909      1.00000
    125     -10.0698      1.00000
    126     -10.0661      1.00000
    127     -10.0473      1.00000
    128     -10.0392      1.00000
    129     -10.0274      1.00000
    130     -10.0090      1.00000
    131      -9.9999      1.00000
    132      -9.9758      1.00000
    133      -9.9631      1.00000
    134      -9.9488      1.00000
    135      -9.9347      1.00000
    136      -9.9094      1.00000
    137      -9.8968      1.00000
    138      -9.8775      1.00000
    139      -9.8639      1.00000
    140      -9.8328      1.00000
    141      -9.8052      1.00000
    142      -9.7910      1.00000
    143      -9.7815      1.00000
    144      -9.7035      1.00000
    145      -9.6668      1.00000
    146      -9.6186      1.00000
    147      -9.4890      1.00000
    148      -9.1903      1.00000
    149      -8.9687      1.00000
    150      -8.7807      1.00000
    151      -5.0004      1.00000
    152      -4.4601      1.00000
    153      -4.2108      1.00000
    154      -4.0683      1.00000
    155      -4.0031      1.00000
    156      -3.9485      1.00000
    157      -3.8816      1.00000
    158      -3.8315      1.00000
    159      -3.8032      1.00000
    160      -3.7708      1.00000
    161      -3.7440      1.00000
    162      -3.7364      1.00000
    163      -3.6908      1.00000
    164      -3.6782      1.00000
    165      -3.6721      1.00000
    166      -3.6521      1.00000
    167      -3.6182      1.00000
    168      -3.6111      1.00000
    169      -3.5927      1.00000
    170      -3.5737      1.00000
    171      -3.5563      1.00000
    172      -3.5536      1.00000
    173      -3.5315      1.00000
    174      -3.5039      1.00000
    175      -3.4926      1.00000
    176      -3.4819      1.00000
    177      -3.4589      1.00000
    178      -3.4501      1.00000
    179      -3.4410      1.00000
    180      -3.4204      1.00000
    181      -3.4004      1.00000
    182      -3.3956      1.00000
    183      -3.3834      1.00000
    184      -3.3804      1.00000
    185      -3.3631      1.00000
    186      -3.3462      1.00000
    187      -3.3139      1.00000
    188      -3.2963      1.00000
    189      -3.2827      1.00000
    190      -3.2730      1.00000
    191      -3.2658      1.00000
    192      -3.2620      1.00000
    193      -3.2342      1.00000
    194      -3.2004      1.00000
    195      -3.1965      1.00000
    196      -3.1739      1.00000
    197      -3.1677      1.00000
    198      -3.1413      1.00000
    199      -3.1240      1.00000
    200      -3.1063      1.00000
    201      -3.1052      1.00000
    202      -3.0897      1.00000
    203      -3.0872      1.00000
    204      -3.0490      1.00000
    205      -3.0272      1.00000
    206      -3.0112      1.00000
    207      -3.0030      1.00000
    208      -2.9873      1.00000
    209      -2.9742      1.00000
    210      -2.9606      1.00000
    211      -2.9399      1.00000
    212      -2.9304      1.00000
    213      -2.9239      1.00000
    214      -2.9117      1.00000
    215      -2.9024      1.00000
    216      -2.8983      1.00000
    217      -2.8836      1.00000
    218      -2.8723      1.00000
    219      -2.8649      1.00000
    220      -2.8509      1.00000
    221      -2.8425      1.00000
    222      -2.8264      1.00000
    223      -2.8203      1.00000
    224      -2.8193      1.00000
    225      -2.8055      1.00000
    226      -2.7762      1.00000
    227      -2.7700      1.00000
    228      -2.7590      1.00000
    229      -2.7514      1.00000
    230      -2.7021      1.00000
    231      -2.6954      1.00000
    232      -2.6891      1.00000
    233      -2.6784      1.00000
    234      -2.6461      1.00000
    235      -2.6397      1.00000
    236      -2.6141      1.00000
    237      -2.5547      1.00000
    238      -2.5280      1.00000
    239      -2.5196      1.00000
    240      -2.5049      1.00000
    241      -2.4702      1.00000
    242      -2.4621      1.00000
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 Fermi energy:         4.1889908487

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.4833      1.00000
      2     -13.0136      1.00000
      3     -12.7764      1.00000
      4     -12.7440      1.00000
      5     -12.6869      1.00000
      6     -12.5872      1.00000
      7     -12.4950      1.00000
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    610       6.4123      0.00000
    611       6.4338      0.00000
    612       6.4716      0.00000
    613       6.5132      0.00000
    614       6.5816      0.00000
    615       6.6085      0.00000
    616       6.6385      0.00000
    617       6.7314      0.00000
    618       6.7563      0.00000
    619       6.7795      0.00000
    620       6.8070      0.00000
    621       6.8145      0.00000
    622       6.8258      0.00000
    623       6.8456      0.00000
    624       6.8835      0.00000
    625       6.9004      0.00000
    626       6.9243      0.00000
    627       6.9673      0.00000
    628       6.9949      0.00000
    629       7.0441      0.00000
    630       7.0521      0.00000
    631       7.0637      0.00000
    632       7.1027      0.00000
    633       7.1320      0.00000
    634       7.1674      0.00000
    635       7.1965      0.00000
    636       7.2162      0.00000
    637       7.2588      0.00000
    638       7.2881      0.00000
    639       7.2982      0.00000
    640       7.3830      0.00000
    641       7.3934      0.00000
    642       7.4810      0.00000
    643       7.5160      0.00000
    644       7.5215      0.00000
    645       7.5447      0.00000
    646       7.5688      0.00000
    647       7.5828      0.00000
    648       7.6049      0.00000
    649       7.6158      0.00000
    650       7.6327      0.00000
    651       7.6533      0.00000
    652       7.6927      0.00000
    653       7.7137      0.00000
    654       7.7265      0.00000
    655       7.7431      0.00000
    656       7.7584      0.00000
    657       7.7700      0.00000
    658       7.7949      0.00000
    659       7.8004      0.00000
    660       7.8185      0.00000
    661       7.8288      0.00000
    662       7.8309      0.00000
    663       7.8489      0.00000
    664       7.8592      0.00000
    665       7.8754      0.00000
    666       7.8885      0.00000
    667       7.8970      0.00000
    668       7.9228      0.00000
    669       7.9267      0.00000
    670       7.9371      0.00000
    671       7.9461      0.00000
    672       7.9544      0.00000
    673       7.9633      0.00000
    674       7.9730      0.00000
    675       7.9895      0.00000
    676       8.0189      0.00000
    677       8.0266      0.00000
    678       8.0373      0.00000
    679       8.0465      0.00000
    680       8.0648      0.00000
    681       8.0900      0.00000
    682       8.1028      0.00000
    683       8.1031      0.00000
    684       8.1176      0.00000
    685       8.1508      0.00000
    686       8.1568      0.00000
    687       8.1765      0.00000
    688       8.1871      0.00000
    689       8.1974      0.00000
    690       8.2014      0.00000
    691       8.2227      0.00000
    692       8.2329      0.00000
    693       8.2449      0.00000
    694       8.2536      0.00000
    695       8.2592      0.00000
    696       8.2865      0.00000
    697       8.2906      0.00000
    698       8.3020      0.00000
    699       8.3121      0.00000
    700       8.3233      0.00000
    701       8.3445      0.00000
    702       8.3553      0.00000
    703       8.3621      0.00000
    704       8.3817      0.00000
    705       8.4132      0.00000
    706       8.4413      0.00000
    707       8.4483      0.00000
    708       8.4599      0.00000
    709       8.4877      0.00000
    710       8.5132      0.00000
    711       8.5214      0.00000
    712       8.5495      0.00000
    713       8.5765      0.00000
    714       8.6470      0.00000
    715       8.6512      0.00000
    716       8.6692      0.00000
    717       8.6958      0.00000
    718       8.7089      0.00000
    719       8.7518      0.00000
    720       8.7588      0.00000
    721       8.7793      0.00000
    722       8.7926      0.00000
    723       8.8180      0.00000
    724       8.8397      0.00000
    725       8.8610      0.00000
    726       8.8768      0.00000
    727       8.8798      0.00000
    728       8.8949      0.00000
    729       8.9196      0.00000
    730       8.9358      0.00000
    731       8.9747      0.00000
    732       9.0037      0.00000
    733       9.0149      0.00000
    734       9.0247      0.00000
    735       9.0568      0.00000
    736       9.0649      0.00000
    737       9.0744      0.00000
    738       9.1089      0.00000
    739       9.1241      0.00000
    740       9.1429      0.00000
    741       9.1643      0.00000
    742       9.1711      0.00000
    743       9.1879      0.00000
    744       9.2177      0.00000
    745       9.2227      0.00000
    746       9.2436      0.00000
    747       9.2774      0.00000
    748       9.3011      0.00000
    749       9.3255      0.00000
    750       9.3383      0.00000
    751       9.3449      0.00000
    752       9.3808      0.00000
    753       9.4249      0.00000
    754       9.4344      0.00000
    755       9.4542      0.00000
    756       9.4786      0.00000
    757       9.5169      0.00000
    758       9.5248      0.00000
    759       9.5509      0.00000
    760       9.5817      0.00000
    761       9.5954      0.00000
    762       9.6203      0.00000
    763       9.6537      0.00000
    764       9.6729      0.00000
    765       9.6897      0.00000
    766       9.7149      0.00000
    767       9.7780      0.00000
    768       9.7887      0.00000
    769       9.7984      0.00000
    770       9.8125      0.00000
    771       9.8361      0.00000
    772       9.8524      0.00000
    773       9.8634      0.00000
    774       9.8916      0.00000
    775       9.9029      0.00000
    776       9.9217      0.00000
    777       9.9265      0.00000
    778       9.9389      0.00000
    779       9.9486      0.00000
    780       9.9646      0.00000
    781       9.9791      0.00000
    782       9.9849      0.00000
    783       9.9993      0.00000
    784      10.0135      0.00000
    785      10.0203      0.00000
    786      10.0353      0.00000
    787      10.0455      0.00000
    788      10.0639      0.00000
    789      10.0816      0.00000
    790      10.1095      0.00000
    791      10.1132      0.00000
    792      10.1243      0.00000
    793      10.1332      0.00000
    794      10.1459      0.00000
    795      10.1540      0.00000
    796      10.1602      0.00000
    797      10.1726      0.00000
    798      10.2014      0.00000
    799      10.2100      0.00000
    800      10.2183      0.00000
    801      10.2257      0.00000
    802      10.2374      0.00000
    803      10.2455      0.00000
    804      10.2584      0.00000
    805      10.2663      0.00000
    806      10.2715      0.00000
    807      10.2975      0.00000
    808      10.3190      0.00000
    809      10.3381      0.00000
    810      10.3474      0.00000
    811      10.3692      0.00000
    812      10.3876      0.00000
    813      10.3933      0.00000
    814      10.4042      0.00000
    815      10.4171      0.00000
    816      10.4270      0.00000
    817      10.4380      0.00000
    818      10.4537      0.00000
    819      10.4655      0.00000
    820      10.4743      0.00000
    821      10.4837      0.00000
    822      10.4880      0.00000
    823      10.5079      0.00000
    824      10.5106      0.00000
    825      10.5327      0.00000
    826      10.5471      0.00000
    827      10.5737      0.00000
    828      10.5785      0.00000
    829      10.5956      0.00000
    830      10.6082      0.00000
    831      10.6175      0.00000
    832      10.6500      0.00000
    833      10.6774      0.00000
    834      10.6916      0.00000
    835      10.6957      0.00000
    836      10.7334      0.00000
    837      10.7399      0.00000
    838      10.7534      0.00000
    839      10.7808      0.00000
    840      10.8134      0.00000
    841      10.8370      0.00000
    842      10.8768      0.00000
    843      10.8963      0.00000
    844      10.9163      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
  5.446   6.499   0.004   0.003  -0.009   0.008   0.006  -0.017
  6.499   7.747   0.005   0.004  -0.012   0.010   0.008  -0.021
  0.004   0.005   1.264  -0.001  -0.001   2.112  -0.001  -0.002
  0.003   0.004  -0.001   1.266   0.000  -0.001   2.115   0.001
 -0.009  -0.012  -0.001   0.000   1.269  -0.002   0.001   2.120
  0.008   0.010   2.112  -0.001  -0.002   3.544  -0.002  -0.004
  0.006   0.008  -0.001   2.115   0.001  -0.002   3.550   0.002
 -0.017  -0.021  -0.002   0.001   2.120  -0.004   0.002   3.558
 -0.003  -0.004  -0.004   0.001   0.005  -0.007   0.001   0.008
 -0.002  -0.003   0.000   0.003   0.001   0.001   0.005   0.001
 -0.002  -0.002  -0.002   0.001   0.003  -0.004   0.001   0.006
  0.002   0.002   0.001  -0.004  -0.001   0.001  -0.007  -0.001
  0.007   0.008  -0.001  -0.001  -0.005  -0.003  -0.001  -0.009
 pseudopotential strength for first ion, spin component:           2
  5.446   6.499   0.004   0.003  -0.009   0.008   0.006  -0.017
  6.499   7.747   0.005   0.004  -0.012   0.010   0.008  -0.021
  0.004   0.005   1.264  -0.001  -0.001   2.112  -0.001  -0.002
  0.003   0.004  -0.001   1.266   0.000  -0.001   2.115   0.001
 -0.009  -0.012  -0.001   0.000   1.269  -0.002   0.001   2.120
  0.008   0.010   2.112  -0.001  -0.002   3.544  -0.002  -0.004
  0.006   0.008  -0.001   2.115   0.001  -0.002   3.550   0.002
 -0.017  -0.021  -0.002   0.001   2.120  -0.004   0.002   3.558
 -0.003  -0.004  -0.004   0.001   0.005  -0.007   0.001   0.008
 -0.002  -0.003   0.000   0.003   0.001   0.001   0.005   0.001
 -0.002  -0.002  -0.002   0.001   0.003  -0.004   0.001   0.006
  0.002   0.002   0.001  -0.004  -0.001   0.001  -0.007  -0.001
  0.007   0.008  -0.001  -0.001  -0.005  -0.003  -0.001  -0.009
 total augmentation occupancy for first ion, spin component:           1
  7.315  -3.749   0.454  -0.216  -0.294  -0.158   0.080   0.098  -0.038  -0.042  -0.077   0.029   0.034
 -3.749   2.091  -0.290   0.111   0.191   0.098  -0.045  -0.064   0.026   0.025   0.034  -0.017  -0.025
  0.454  -0.290   3.795  -0.145  -0.109  -1.036   0.045   0.037  -0.036  -0.290  -0.032   0.015   0.382
 -0.216   0.111  -0.145   3.353   0.097   0.045  -0.914  -0.031   0.012   0.051   0.443  -0.022  -0.006
 -0.294   0.191  -0.109   0.097   3.977   0.037  -0.031  -1.093   0.505   0.013   0.029  -0.312  -0.044
 -0.158   0.098  -1.036   0.045   0.037   0.299  -0.015  -0.013   0.009   0.077   0.010  -0.004  -0.101
  0.080  -0.045   0.045  -0.914  -0.031  -0.015   0.262   0.010  -0.004  -0.015  -0.117   0.006   0.002
  0.098  -0.064   0.037  -0.031  -1.093  -0.013   0.010   0.318  -0.134  -0.004  -0.009   0.083   0.014
 -0.038   0.026  -0.036   0.012   0.505   0.009  -0.004  -0.134   0.135   0.005   0.005  -0.050  -0.004
 -0.042   0.025  -0.290   0.051   0.013   0.077  -0.015  -0.004   0.005   0.075   0.004  -0.003  -0.036
 -0.077   0.034  -0.032   0.443   0.029   0.010  -0.117  -0.009   0.005   0.004   0.137  -0.001  -0.003
  0.029  -0.017   0.015  -0.022  -0.312  -0.004   0.006   0.083  -0.050  -0.003  -0.001   0.080   0.003
  0.034  -0.025   0.382  -0.006  -0.044  -0.101   0.002   0.014  -0.004  -0.036  -0.003   0.003   0.114
 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        1.008   1.387   0.375   2.770
    2        1.011   1.413   0.388   2.811
    3        1.006   1.376   0.369   2.751
    4        1.008   1.388   0.373   2.769
    5        1.015   1.432   0.396   2.843
    6        1.002   1.359   0.362   2.724
    7        1.006   1.386   0.375   2.766
    8        1.007   1.399   0.382   2.788
    9        1.008   1.383   0.373   2.764
   10        1.001   1.352   0.361   2.714
   11        1.014   1.444   0.402   2.860
   12        1.007   1.387   0.378   2.772
   13        1.014   1.406   0.384   2.804
   14        1.000   1.346   0.358   2.703
   15        1.009   1.406   0.384   2.799
   16        1.009   1.374   0.382   2.764
   17        0.999   1.314   0.338   2.651
   18        1.009   1.383   0.374   2.766
   19        1.029   1.469   0.430   2.927
   20        1.010   1.330   0.351   2.692
   21        1.011   1.415   0.388   2.814
   22        1.016   1.440   0.400   2.857
   23        1.023   1.403   0.382   2.808
   24        1.021   1.454   0.405   2.881
   25        1.005   1.352   0.357   2.713
   26        1.004   1.306   0.350   2.660
   27        1.017   1.449   0.406   2.872
   28        1.013   1.423   0.394   2.831
   29        1.005   1.375   0.369   2.749
   30        1.008   1.392   0.379   2.779
   31        1.019   1.421   0.398   2.838
   32        1.011   1.402   0.382   2.794
   33        1.003   1.359   0.362   2.724
   34        1.011   1.324   0.345   2.680
   35        0.997   1.336   0.353   2.687
   36        1.021   1.471   0.414   2.906
   37        1.062   1.331   0.353   2.746
   38        1.019   1.395   0.382   2.796
   39        1.020   1.461   0.410   2.892
   40        1.035   1.441   0.412   2.888
   41        1.027   1.388   0.379   2.795
   42        1.010   1.405   0.385   2.800
   43        1.018   1.418   0.389   2.824
   44        1.016   1.447   0.405   2.868
   45        0.999   1.327   0.347   2.673
   46        1.008   1.401   0.381   2.791
   47        1.010   1.419   0.393   2.822
   48        1.003   1.366   0.367   2.736
   49        1.016   1.431   0.400   2.846
   50        1.008   1.398   0.380   2.786
   51        1.013   1.425   0.393   2.831
   52        1.005   1.359   0.369   2.733
   53        1.008   1.374   0.368   2.750
   54        1.005   1.371   0.368   2.743
   55        1.033   1.353   0.362   2.748
   56        1.012   1.400   0.388   2.799
   57        1.008   1.397   0.381   2.786
   58        0.995   1.317   0.346   2.657
   59        1.011   1.381   0.372   2.764
   60        1.002   1.369   0.371   2.742
   61        0.996   1.342   0.357   2.695
   62        1.008   1.389   0.376   2.773
   63        1.008   1.390   0.376   2.773
   64        1.006   1.336   0.355   2.697
   65        1.009   1.407   0.383   2.799
   66        1.006   1.381   0.373   2.760
   67        1.003   1.345   0.355   2.703
   68        1.006   1.394   0.381   2.781
   69        1.007   1.378   0.370   2.755
   70        1.010   1.358   0.361   2.728
   71        1.003   1.340   0.352   2.695
   72        1.015   1.431   0.397   2.843
   73        0.999   1.307   0.338   2.644
   74        1.005   1.364   0.365   2.734
   75        1.004   1.368   0.367   2.739
   76        0.997   1.324   0.349   2.670
   77        0.994   1.307   0.337   2.638
   78        0.996   1.326   0.348   2.670
   79        1.019   1.472   0.418   2.909
   80        1.011   1.394   0.378   2.783
   81        1.023   1.479   0.420   2.923
   82        0.999   1.357   0.363   2.719
   83        1.029   1.507   0.433   2.969
   84        1.013   1.427   0.393   2.834
   85        1.005   1.374   0.369   2.747
   86        1.011   1.367   0.366   2.745
   87        1.011   1.399   0.380   2.791
   88        1.006   1.389   0.377   2.773
   89        1.015   1.432   0.396   2.843
   90        1.003   1.314   0.340   2.657
   91        1.006   1.377   0.369   2.752
   92        1.003   1.369   0.368   2.740
   93        1.002   1.361   0.365   2.728
   94        1.017   1.400   0.395   2.812
   95        1.002   1.332   0.356   2.689
   96        1.014   1.402   0.378   2.794
   97        1.021   1.382   0.374   2.776
   98        1.026   1.315   0.392   2.733
   99        1.011   1.401   0.383   2.795
  100        1.002   1.335   0.356   2.692
  101        1.042   1.450   0.403   2.895
  102        1.004   1.380   0.373   2.757
  103        1.012   1.428   0.396   2.837
  104        1.013   1.435   0.400   2.847
  105        1.005   1.356   0.358   2.720
  106        1.015   1.433   0.395   2.843
  107        1.005   1.368   0.366   2.739
  108        1.007   1.386   0.374   2.766
  109        1.022   1.466   0.420   2.908
  110        1.013   1.325   0.352   2.690
  111        0.993   1.292   0.332   2.618
  112        1.023   1.461   0.423   2.907
  113        0.995   1.252   0.334   2.581
  114        1.018   1.414   0.386   2.818
  115        1.003   1.356   0.373   2.731
  116        1.039   1.522   0.471   3.032
  117        1.010   1.434   0.405   2.850
  118        1.001   1.346   0.358   2.705
  119        1.001   1.323   0.347   2.672
  120        1.015   1.413   0.387   2.815
  121        1.019   1.441   0.399   2.858
  122        1.001   1.357   0.362   2.720
  123        1.004   1.368   0.368   2.740
  124        1.007   1.383   0.374   2.765
  125        1.001   1.349   0.359   2.709
  126        1.005   1.377   0.370   2.752
  127        1.005   1.366   0.364   2.735
  128        0.994   1.286   0.336   2.617
  129        1.016   1.412   0.388   2.816
  130        1.011   1.409   0.386   2.805
  131        1.011   1.413   0.393   2.818
  132        1.014   1.408   0.384   2.807
  133        1.003   1.347   0.356   2.707
  134        1.003   1.374   0.373   2.750
  135        1.006   1.386   0.376   2.768
  136        1.006   1.393   0.379   2.778
  137        1.007   1.380   0.371   2.758
  138        1.002   1.347   0.355   2.704
  139        1.009   1.395   0.378   2.781
  140        1.008   1.398   0.379   2.785
  141        1.014   1.433   0.395   2.842
  142        1.008   1.400   0.385   2.792
  143        1.016   1.447   0.403   2.866
  144        1.002   1.338   0.351   2.690
  145        1.005   1.382   0.373   2.760
  146        1.002   1.342   0.351   2.696
  147        1.012   1.425   0.394   2.830
  148        1.001   1.360   0.363   2.724
  149        0.999   1.303   0.336   2.638
  150        0.992   1.301   0.341   2.634
  151        1.239   2.461   0.000   3.700
  152        1.241   2.446   0.000   3.687
  153        1.241   2.463   0.000   3.704
  154        1.240   2.467   0.000   3.707
  155        1.240   2.474   0.000   3.714
  156        1.240   2.456   0.000   3.696
  157        1.240   2.438   0.000   3.678
  158        1.240   2.454   0.000   3.695
  159        1.240   2.457   0.000   3.697
  160        1.241   2.441   0.000   3.682
  161        1.244   2.430   0.000   3.675
  162        1.240   2.436   0.000   3.677
  163        1.240   2.476   0.000   3.717
  164        1.241   2.422   0.000   3.664
  165        1.243   2.425   0.000   3.668
  166        1.243   2.436   0.000   3.679
  167        1.241   2.444   0.000   3.685
  168        1.242   2.435   0.000   3.677
  169        1.244   2.434   0.000   3.678
  170        1.244   2.436   0.000   3.680
  171        1.243   2.430   0.000   3.673
  172        1.241   2.463   0.000   3.704
  173        1.250   2.485   0.000   3.735
  174        1.240   2.476   0.000   3.716
  175        1.240   2.447   0.000   3.687
  176        1.244   2.431   0.000   3.675
  177        1.242   2.431   0.000   3.672
  178        1.242   2.461   0.000   3.703
  179        1.239   2.463   0.000   3.702
  180        1.242   2.420   0.000   3.662
  181        1.242   2.436   0.000   3.678
  182        1.241   2.447   0.000   3.688
  183        1.242   2.446   0.000   3.688
  184        1.242   2.468   0.000   3.710
  185        1.277   2.328   0.000   3.606
  186        1.244   2.439   0.000   3.683
  187        1.246   2.425   0.000   3.672
  188        1.258   2.392   0.000   3.650
  189        1.243   2.480   0.000   3.723
  190        1.242   2.473   0.000   3.715
  191        1.256   2.437   0.000   3.693
  192        1.242   2.487   0.000   3.730
  193        1.242   2.441   0.000   3.682
  194        1.240   2.453   0.000   3.694
  195        1.241   2.462   0.000   3.703
  196        1.242   2.452   0.000   3.694
  197        1.240   2.442   0.000   3.682
  198        1.242   2.435   0.000   3.677
  199        1.241   2.477   0.000   3.719
  200        1.243   2.447   0.000   3.690
  201        1.241   2.465   0.000   3.706
  202        1.243   2.429   0.000   3.671
  203        1.242   2.454   0.000   3.696
  204        1.246   2.447   0.000   3.693
  205        1.241   2.422   0.000   3.663
  206        1.245   2.497   0.000   3.742
  207        1.240   2.472   0.000   3.712
  208        1.241   2.434   0.000   3.675
  209        1.242   2.432   0.000   3.674
  210        1.243   2.445   0.000   3.688
  211        1.240   2.446   0.000   3.686
  212        1.241   2.436   0.000   3.676
  213        1.241   2.440   0.000   3.681
  214        1.241   2.449   0.000   3.690
  215        1.243   2.432   0.000   3.675
  216        1.240   2.434   0.000   3.673
  217        1.240   2.444   0.000   3.685
  218        1.242   2.419   0.000   3.662
  219        1.243   2.438   0.000   3.680
  220        1.240   2.472   0.000   3.713
  221        1.241   2.429   0.000   3.670
  222        1.242   2.458   0.000   3.700
  223        1.241   2.463   0.000   3.704
  224        1.242   2.397   0.000   3.640
  225        1.241   2.444   0.000   3.686
  226        1.243   2.432   0.000   3.675
  227        1.242   2.430   0.000   3.672
  228        1.242   2.452   0.000   3.694
  229        1.242   2.451   0.000   3.693
  230        1.242   2.452   0.000   3.694
  231        1.241   2.468   0.000   3.709
  232        1.240   2.441   0.000   3.681
  233        1.242   2.436   0.000   3.678
  234        1.240   2.446   0.000   3.686
  235        1.241   2.455   0.000   3.696
  236        1.241   2.456   0.000   3.698
  237        1.243   2.444   0.000   3.687
  238        1.240   2.439   0.000   3.679
  239        1.240   2.477   0.000   3.717
  240        1.244   2.463   0.000   3.707
  241        1.240   2.454   0.000   3.694
  242        1.241   2.427   0.000   3.668
  243        1.242   2.417   0.000   3.659
  244        1.238   2.499   0.000   3.737
  245        1.251   2.410   0.000   3.661
  246        1.241   2.452   0.000   3.693
  247        1.244   2.437   0.000   3.681
  248        1.254   2.398   0.000   3.652
  249        1.242   2.491   0.000   3.733
  250        1.247   2.482   0.000   3.730
  251        1.258   2.359   0.000   3.617
  252        1.242   2.482   0.000   3.724
  253        1.241   2.455   0.000   3.696
  254        1.241   2.458   0.000   3.699
  255        1.242   2.441   0.000   3.683
  256        1.246   2.491   0.000   3.737
  257        1.240   2.461   0.000   3.701
  258        1.241   2.431   0.000   3.671
  259        1.249   2.430   0.000   3.680
  260        1.244   2.414   0.000   3.658
  261        1.241   2.420   0.000   3.662
  262        1.264   2.395   0.000   3.659
  263        1.254   2.397   0.000   3.651
  264        1.241   2.474   0.000   3.715
  265        1.261   2.391   0.000   3.651
  266        1.252   2.433   0.000   3.685
  267        1.240   2.466   0.000   3.706
  268        1.245   2.449   0.000   3.693
  269        1.244   2.425   0.000   3.669
  270        1.243   2.442   0.000   3.685
  271        1.241   2.424   0.000   3.665
  272        1.241   2.439   0.000   3.680
  273        1.240   2.475   0.000   3.715
  274        1.246   2.456   0.000   3.702
  275        1.240   2.453   0.000   3.693
  276        1.240   2.443   0.000   3.683
  277        1.241   2.451   0.000   3.692
  278        1.242   2.441   0.000   3.683
  279        1.243   2.451   0.000   3.694
  280        1.247   2.431   0.000   3.678
  281        1.241   2.475   0.000   3.716
  282        1.240   2.469   0.000   3.709
  283        1.244   2.419   0.000   3.663
  284        1.242   2.426   0.000   3.668
  285        1.240   2.452   0.000   3.692
  286        1.242   2.461   0.000   3.703
  287        1.240   2.447   0.000   3.688
  288        1.241   2.423   0.000   3.664
  289        1.241   2.467   0.000   3.708
  290        1.241   2.474   0.000   3.715
  291        1.240   2.466   0.000   3.706
  292        1.241   2.426   0.000   3.667
  293        1.239   2.478   0.000   3.717
  294        1.243   2.440   0.000   3.683
  295        1.242   2.446   0.000   3.687
  296        1.241   2.438   0.000   3.679
  297        1.240   2.460   0.000   3.700
  298        1.243   2.441   0.000   3.683
  299        1.244   2.410   0.000   3.653
  300        1.241   2.426   0.000   3.667
--------------------------------------------------
tot        337.877 574.407  56.417 968.701



 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       -0.001  -0.000  -0.000  -0.001
   99       -0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109       -0.000  -0.000   0.001   0.000
  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   0.006   0.000   0.006
  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   0.001   0.000   0.001
  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        0.001   0.017   0.000   0.019
  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   0.001   0.000   0.001
  275       -0.000  -0.000   0.000  -0.000
  276        0.000  -0.000   0.000  -0.000
  277       -0.000  -0.000   0.000  -0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000   0.000   0.000   0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283       -0.000  -0.000   0.000  -0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289        0.000   0.000   0.000   0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.002   0.022   0.002   0.023
 
    CHARGE:  cpu time      0.1301: real time      0.1307
    FORLOC:  cpu time      0.0616: real time      0.0617
    FORNL :  cpu time      1.8033: real time      1.8144
    FORCOR:  cpu time      1.1897: real time      1.1929
    FORHAR:  cpu time      0.0751: real time      0.0753
    MIXING:  cpu time      0.0035: real time      0.0036
    OFIELD:  cpu time      0.0000: real time      0.0000

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

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.134E+01 0.114E+02 -.886E+01   0.141E+01 -.106E+02 0.814E+01   0.980E+00 -.160E+01 0.102E+01   -.571E-02 0.411E-02 0.258E-02
   0.103E+02 0.107E+02 0.296E+01   -.949E+01 -.103E+02 -.289E+01   -.143E+01 -.101E+01 0.117E+00   -.608E-03 0.194E-02 0.150E-02
   0.143E+01 0.486E+00 0.356E+01   -.198E+01 -.471E+00 -.297E+01   0.400E-01 0.470E+00 -.844E+00   -.238E-02 0.236E-02 -.373E-02
   -.456E+01 0.409E+01 -.418E+01   0.382E+01 -.423E+01 0.328E+01   0.139E+01 -.599E+00 0.469E+00   0.624E-02 -.657E-03 0.413E-02
   -.346E+01 0.900E+01 0.148E+01   0.254E+01 -.777E+01 -.147E+01   0.577E+00 -.383E+00 -.117E+00   0.452E-02 -.340E-03 0.269E-03
   0.103E+01 0.164E+01 -.427E+01   -.149E+01 -.110E+01 0.421E+01   0.158E+00 -.276E+00 0.670E+00   0.197E-02 -.110E-03 -.369E-02
   0.759E+01 -.336E+01 -.183E+01   -.708E+01 0.366E+01 0.121E+01   -.966E+00 0.117E+00 -.792E-01   0.850E-02 -.547E-02 0.392E-02
   -.439E+01 0.900E+00 -.238E+01   0.401E+01 -.640E+00 0.199E+01   0.631E+00 -.915E+00 0.319E+00   0.565E-02 -.327E-02 0.422E-04
   -.426E+01 0.582E+01 -.110E+01   0.330E+01 -.455E+01 0.179E+01   0.425E+00 -.136E+01 0.205E+00   0.399E-02 -.187E-02 -.379E-02
   0.253E+01 -.544E+01 -.674E+01   -.216E+01 0.543E+01 0.666E+01   -.106E+00 0.503E+00 0.905E+00   0.644E-03 -.222E-02 0.272E-02
   -.327E+01 -.342E+01 -.205E+01   0.268E+01 0.395E+01 0.224E+01   -.178E+00 -.351E+00 0.350E+00   0.712E-03 -.317E-02 0.902E-03
   0.451E+01 -.397E+01 -.180E+01   -.359E+01 0.305E+01 0.150E+01   -.399E+00 0.307E-01 -.296E+00   0.101E-02 -.143E-02 -.365E-02
   0.190E+01 0.363E+01 -.989E+01   -.184E+01 -.261E+01 0.912E+01   -.115E+01 -.133E+01 0.103E+01   -.828E-02 0.247E-02 0.270E-02
   -.603E+00 -.193E+01 0.300E+01   0.899E+00 0.213E+01 -.280E+01   0.150E+00 -.196E+00 -.593E+00   -.213E-02 0.143E-03 0.131E-02
   0.102E+01 -.477E+01 0.738E+01   -.129E+01 0.436E+01 -.652E+01   -.560E+00 0.394E+00 -.560E+00   -.344E-02 0.970E-03 -.341E-02
   -.783E+01 0.512E+01 -.342E+01   0.822E+01 -.429E+01 0.292E+01   -.121E+01 -.200E+01 -.919E-01   -.348E-01 0.188E-01 0.641E-02
   -.372E+01 0.186E+01 -.209E+01   0.357E+01 -.190E+01 0.102E+01   0.624E+00 -.277E+00 0.373E+00   -.483E-02 0.247E-02 0.585E-02
   -.129E+01 0.763E+01 0.564E+01   0.163E+01 -.712E+01 -.479E+01   0.488E+00 -.746E+00 -.154E+01   -.840E-02 0.518E-02 -.109E-01
   -.122E+02 -.261E+01 -.129E+02   0.116E+02 -.341E-01 0.119E+02   0.133E+01 0.390E+01 0.234E+01   -.268E-02 0.242E-01 0.451E-02
   0.111E+00 0.794E+01 0.369E+01   -.125E+00 -.822E+01 -.411E+01   0.450E+00 0.823E+00 0.695E-01   0.301E-02 0.936E-02 0.321E-02
   0.525E+01 0.442E+01 -.652E+01   -.541E+01 -.512E+01 0.668E+01   -.508E+00 -.600E+00 0.779E+00   -.125E-02 0.757E-02 -.720E-02
   -.206E+01 -.644E-01 -.614E+01   0.216E+00 -.188E+01 0.402E+01   -.150E+00 0.362E+00 0.137E+01   0.402E-02 0.239E-02 0.839E-02
   -.284E+01 -.802E+01 0.574E+01   0.239E+01 0.742E+01 -.529E+01   0.134E+01 0.145E+01 -.163E+01   0.863E-02 -.620E-03 -.730E-02
   0.109E+01 -.217E+01 0.471E-01   -.185E+01 0.275E+01 0.411E+00   0.963E-01 0.785E+00 -.134E+00   0.138E-02 0.266E-02 -.358E-02
   -.253E+01 -.558E+01 -.331E+01   0.152E+01 0.651E+01 0.325E+01   -.864E-01 0.756E+00 0.429E+00   -.502E-02 -.753E-02 0.488E-02
   -.345E+01 0.877E+01 0.429E+01   0.307E+01 -.694E+01 -.344E+01   0.479E+00 -.252E+01 -.971E+00   -.103E-02 -.847E-02 -.106E-02
   0.838E+01 -.560E+01 0.488E-01   -.693E+01 0.662E+01 0.172E+00   -.171E+01 0.120E+01 0.346E+00   -.191E-02 -.225E-02 -.435E-02
   0.203E+01 -.706E+01 -.545E+01   -.210E+01 0.704E+01 0.501E+01   -.114E+01 0.243E+00 0.602E+00   -.216E-01 -.510E-02 0.543E-02
   -.327E+01 -.605E+01 -.338E+01   0.339E+01 0.626E+01 0.357E+01   0.444E+00 0.224E+00 0.277E+00   -.463E-02 -.393E-02 0.328E-02
   -.551E+01 -.246E+01 0.970E+01   0.563E+01 0.248E+01 -.879E+01   0.332E+00 0.154E-01 -.172E+01   -.840E-02 -.258E-02 -.793E-02
   -.206E+01 -.135E+02 -.758E+01   0.327E+01 0.144E+02 0.675E+01   -.943E+00 -.141E+00 0.924E+00   -.738E-01 -.363E-01 0.332E-01
   0.403E+01 -.912E+01 0.245E+01   -.290E+01 0.906E+01 -.240E+01   -.964E+00 0.651E+00 0.384E+00   -.499E-02 -.398E-02 0.101E-01
   -.122E+01 -.130E+01 0.401E+01   0.679E+00 0.170E+01 -.350E+01   0.132E+00 0.219E+00 -.575E+00   -.800E-02 -.447E-02 -.232E-01
   -.343E+00 0.172E+02 0.122E+01   -.159E+01 -.180E+02 -.227E+01   0.155E+01 -.900E+00 0.440E+00   0.135E-01 0.187E-01 0.106E-01
   0.443E+01 0.137E+01 0.536E+01   -.395E+01 -.171E+01 -.636E+01   -.214E+00 -.397E-02 -.123E+00   0.618E-03 0.631E-02 0.138E-01
   0.563E+01 0.949E+01 0.168E+01   -.538E+01 -.894E+01 -.863E+00   -.261E+00 -.138E+01 -.101E+01   -.327E-03 0.105E-01 -.218E-01
   -.277E+01 0.615E+01 -.126E+02   0.236E+00 -.899E+01 0.108E+02   0.236E+01 0.123E+01 0.199E+01   0.785E-02 0.227E-01 0.732E-02
   0.882E+01 0.139E+02 0.681E+01   -.810E+01 -.144E+02 -.648E+01   -.147E+01 -.866E-02 -.174E-01   0.169E-02 0.149E-01 -.202E-02
   -.360E+01 -.387E+00 -.127E+02   0.376E+01 -.716E+00 0.120E+02   0.717E+00 0.219E+00 0.162E+01   0.265E-02 0.857E-02 -.685E-02
   -.767E+01 -.542E+01 -.690E+01   0.778E+01 0.448E+01 0.423E+01   0.175E+01 -.112E+00 0.190E+01   -.536E-02 -.418E-02 0.840E-02
   -.438E+01 -.813E+01 0.104E+02   0.513E+01 0.785E+01 -.905E+01   -.699E+00 0.762E+00 -.217E+01   -.822E-02 -.109E-02 -.637E-02
   -.234E+01 0.241E+01 -.114E+00   0.354E+01 -.213E+01 0.484E+00   0.166E+00 -.475E+00 -.184E+00   -.127E-02 0.286E-03 -.369E-02
   -.503E+00 -.256E+01 -.112E+02   0.467E+00 0.222E+01 0.102E+02   -.926E+00 0.310E+00 0.168E+01   -.198E-01 -.194E-01 0.746E-02
   0.215E+01 -.456E+01 0.523E+01   -.149E+01 0.376E+01 -.488E+01   -.306E+00 0.162E+00 -.116E+01   -.683E-02 -.561E-02 0.260E-02
   -.101E+01 -.126E+01 -.142E+01   0.191E+01 0.163E+01 0.146E+01   -.141E+00 -.358E+00 0.792E+00   -.675E-02 -.674E-02 -.842E-02
   -.594E+01 0.411E+01 -.650E+01   0.590E+01 -.405E+01 0.604E+01   0.949E+00 -.497E+00 0.336E-02   -.379E-02 -.393E-01 0.139E-01
   -.232E+01 -.154E+01 0.404E+01   0.207E+01 0.119E+01 -.346E+01   0.336E+00 -.236E+00 -.412E+00   -.140E-02 -.545E-02 0.605E-02
   0.750E+01 -.276E+01 0.477E+01   -.707E+01 0.314E+01 -.397E+01   -.136E+01 0.558E+00 -.361E+00   -.117E-02 -.103E-01 -.129E-01
   -.391E+01 -.110E+02 -.117E+02   0.163E+01 0.114E+02 0.100E+02   0.982E+00 -.294E+00 0.120E+01   0.714E-01 -.302E-01 0.384E-01
   -.385E+00 -.235E+01 0.144E+01   -.778E+00 0.284E+01 -.211E+01   0.605E+00 -.231E+00 0.268E+00   0.379E-02 -.260E-02 0.962E-02
   0.496E+00 0.440E+01 0.351E+01   -.103E+01 -.346E+01 -.327E+01   0.191E+00 -.446E+00 -.847E+00   0.720E-02 -.379E-02 -.244E-01
   0.425E+01 -.263E+00 -.296E+01   -.530E+01 0.268E+00 0.316E+01   0.375E+00 -.932E+00 0.948E-01   0.303E-01 0.235E-01 0.679E-02
   0.289E+01 -.172E+01 0.860E-01   -.367E+01 0.128E+01 -.126E+01   -.187E+00 0.569E+00 0.120E+01   0.554E-02 0.566E-02 0.589E-02
   0.234E+01 0.296E+01 -.442E+01   -.205E+01 -.251E+01 0.495E+01   -.624E+00 0.578E+00 0.582E+00   0.843E-02 0.687E-02 -.114E-01
   0.214E+01 0.239E+01 0.311E+01   0.773E-01 -.342E+01 -.430E+01   -.160E+01 0.104E+01 -.337E+00   0.150E-02 0.658E-02 0.403E-02
   -.525E+01 -.161E+01 0.126E+02   0.510E+01 0.180E+01 -.121E+02   -.632E+00 0.123E+01 -.276E+00   -.265E-02 0.486E-02 -.262E-03
   -.467E+01 -.366E+01 -.738E+01   0.475E+01 0.316E+01 0.755E+01   0.299E+00 0.757E+00 0.903E+00   0.190E-02 0.329E-02 -.363E-02
   -.394E+01 0.679E+01 -.200E+01   0.451E+01 -.658E+01 0.232E+01   0.453E+00 -.443E+00 0.244E-01   -.649E-02 -.101E-01 0.395E-02
   -.399E+01 0.674E+01 0.374E+01   0.345E+01 -.619E+01 -.442E+01   -.169E-01 -.977E+00 -.103E+01   -.398E-02 -.254E-02 0.702E-03
   -.132E+00 0.180E+01 -.181E+01   0.370E-01 -.139E+01 0.221E+01   -.691E+00 0.274E+00 0.347E-01   -.205E-02 -.393E-02 -.422E-02
   0.774E+01 0.267E+01 -.286E+01   -.754E+01 -.221E+01 0.316E+01   -.539E+00 0.126E+00 -.299E+00   0.749E-03 -.106E-01 0.352E-02
   0.788E+01 0.143E+01 0.138E+01   -.760E+01 -.172E+01 -.106E+01   -.981E+00 0.617E-01 0.316E+00   0.336E-04 -.238E-02 0.196E-02
   -.379E+00 0.554E+01 -.257E+01   0.443E+00 -.559E+01 0.246E+01   0.519E+00 -.119E+01 0.570E+00   0.171E-03 -.443E-02 -.467E-02
   -.651E+00 -.218E+01 -.450E+01   0.548E+00 0.240E+01 0.508E+01   0.789E+00 -.178E+00 0.942E+00   0.200E-01 -.172E-01 0.636E-02
   0.517E+01 -.145E+01 -.381E+01   -.516E+01 0.200E+01 0.359E+01   -.493E+00 0.404E+00 0.829E+00   0.362E-02 -.326E-02 0.346E-02
   -.770E-01 -.143E+01 0.311E+01   -.212E+00 0.163E+01 -.292E+01   0.190E+00 0.383E+00 -.943E+00   0.618E-02 -.668E-02 -.912E-02
   -.144E+01 -.683E+01 -.648E+01   0.140E+01 0.624E+01 0.578E+01   0.929E+00 0.339E+00 0.235E-01   0.224E-01 -.284E-02 0.639E-02
   0.390E+01 -.492E+01 0.373E+01   -.313E+01 0.483E+01 -.350E+01   -.166E+00 0.639E-01 -.242E+00   0.524E-02 -.102E-02 0.365E-02
   0.203E+01 0.699E+00 0.169E+01   -.156E+01 -.642E+00 -.994E+00   0.330E+00 -.629E+00 -.313E+00   0.923E-02 -.110E-02 -.857E-02
   0.279E+01 -.803E+01 -.698E+01   -.274E+01 0.737E+01 0.644E+01   -.710E+00 0.170E+01 0.430E-01   0.594E-02 0.343E-02 0.311E-02
   -.216E+01 -.745E-01 0.928E+01   0.314E+01 0.695E-01 -.908E+01   0.481E+00 -.273E+00 -.137E+01   0.143E-02 0.154E-02 0.113E-02
   -.467E+01 -.474E+01 0.337E+01   0.517E+01 0.407E+01 -.304E+01   0.121E+01 0.474E+00 -.125E+01   0.347E-02 0.205E-02 -.374E-02
   0.307E+01 0.364E+01 -.833E+01   -.345E+01 -.305E+01 0.812E+01   -.733E+00 -.135E+00 0.428E+00   -.197E-02 -.321E-03 0.227E-02
   0.128E+00 0.140E+01 0.949E+01   0.327E+00 -.182E+01 -.904E+01   -.848E-01 -.220E+00 -.160E+01   -.177E-02 0.534E-03 0.449E-03
   -.953E+00 -.196E+01 -.188E+00   0.984E+00 0.147E+01 -.124E+00   -.242E+00 0.960E+00 0.139E+00   -.100E-02 0.360E-03 -.229E-02
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   0.667E+01 -.545E+01 -.869E+01   -.481E+01 0.407E+01 0.962E+01   -.231E+01 0.163E+01 -.430E+00   -.212E-02 0.349E-02 0.197E-02
   -.112E+01 -.282E+01 0.771E+01   -.919E+00 0.412E+01 -.524E+01   0.173E+01 -.146E+01 -.258E+01   -.161E-02 0.131E-02 0.164E-02
   -.284E+01 0.590E+00 0.562E+01   0.949E+00 -.368E+01 -.691E+01   0.177E+01 0.283E+01 0.909E+00   -.819E-03 0.184E-02 -.408E-02
 -----------------------------------------------------------------------------------------------
   0.774E+01 0.731E+00 -.586E+02   -.218E-12 -.250E-12 -.124E-12   -.776E+01 -.544E+00 0.587E+02   0.124E-01 -.190E+00 -.332E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59229      0.89205      5.16086         1.052724     -0.832229      0.301248
      1.52565      0.87846     10.42933        -0.631714     -0.560182      0.184749
      1.66420      0.85039     15.72127        -0.508310      0.487266     -0.261119
      3.17873      3.75435      5.28363         0.658131     -0.741157     -0.424844
      3.23995      3.54432     10.49471        -0.343269      0.844530     -0.110670
      3.23836      3.62864     15.66851        -0.295629      0.266753      0.608215
      4.74669      6.48492      5.27936        -0.455180      0.402795     -0.699590
      4.77703      6.51307     10.56669         0.255569     -0.657502     -0.071905
      4.89892      6.46207     15.69508        -0.535114     -0.092371      0.886851
      6.45734      9.16845      5.14923         0.266168      0.487492      0.820328
      6.46243      9.24304     10.50730        -0.767352      0.180905      0.536527
      6.26423      9.37274      0.11872         0.520145     -0.892457     -0.604470
      8.20175     11.93094      5.22371        -1.091507     -0.307984      0.264021
      7.99170     12.00432     10.55651         0.443188      0.004235     -0.391912
      8.05018     12.02928     15.67582        -0.832446     -0.014926      0.294184
      3.38173     -1.73334      5.16298        -0.857384     -1.146246     -0.584748
      3.20932     -1.89368     10.54977         0.465890     -0.315141     -0.686957
      3.21960     -1.98831      0.04469         0.822356     -0.226408     -0.689230
      4.78703      1.00137      5.05242         0.659103      1.282943      1.321399
      4.68247      0.71829     10.50907         0.439519      0.548495     -0.351528
      4.82549      0.94678     15.66761        -0.669311     -1.293454      0.928742
      6.48304      3.89323      5.22614        -1.988951     -1.584775     -0.743134
      6.26427      3.62546     10.57677         0.899524      0.843047     -1.191092
      6.44384      3.59652     15.67517        -0.664714      1.372904      0.320609
      8.15645      6.46598      5.16185        -1.098838      1.678551      0.375277
      8.02645      6.52006     10.44991         0.103486     -0.699518     -0.123933
      7.93939      6.43125     15.72160        -0.270124      2.219359      0.562147
      9.80203      9.29040      5.20457        -1.232946      0.214641      0.170116
      9.61811      9.26006     10.44003         0.555704      0.425908      0.468990
      9.65922      9.22577      0.04043         0.435201      0.034760     -0.826417
      4.95119     -4.56823      5.15979         0.191607      0.698563      0.125439
      4.85184     -4.71699     10.42190         0.158694      0.583434      0.443993
      4.89082     -4.78539      0.01892        -0.419700      0.609401     -0.085266
      6.22595      1.97318      7.90454        -0.371419     -1.718187     -0.601321
      6.39677     -1.94356     10.45203         0.267011     -0.334824     -1.108470
      6.40762     -1.86085      0.08110        -0.010617     -0.818626     -0.208551
      8.01497      1.16073      4.89149        -0.162340     -1.593548      0.128259
      7.98736      0.73154     10.51862        -0.751438     -0.445766      0.308954
      8.01271      0.98103     15.71426         0.885681     -0.875721      0.915131
      9.63364      4.04459      5.23797         1.849589     -1.057643     -0.759533
      9.79012      3.72344     10.69933         0.051056      0.479269     -0.858906
      9.60258      3.63390     15.65410         1.373188     -0.195514      0.182093
     11.39958      6.58484      5.19624        -0.982267     -0.047087      0.636683
     11.23157      6.55920     10.50003         0.346984     -0.650089     -0.801312
     11.13985      6.45785     15.71196         0.753338      0.001405      0.820443
      6.43039     -7.37741      5.30399         0.905187     -0.476644     -0.439275
      6.47283     -7.38865     10.43942         0.081875     -0.589345      0.170208
      6.43845     -7.54393     15.67510        -0.927255      0.920847      0.419999
      8.04741     -4.52438      5.27717        -1.227620      0.075971     -0.427769
      8.11492     -4.72719     10.51474        -0.554832      0.254242     -0.395050
      8.05139     -4.74272      0.06459        -0.336407      0.489050     -0.628721
      9.67309     -1.66093      5.10540        -0.644801     -0.903989      0.302678
      9.55623     -1.88034     10.40717        -0.959892      0.139780      0.031302
      9.53162     -1.93065     15.68500        -0.322960      1.034376      1.100240
     11.57181      0.77443      5.20680         0.622705      0.007083     -1.514910
     11.31025      0.80416     10.44186        -0.786224      1.429551      0.233398
     11.20319      0.89685     15.61497         0.380707      0.253178      1.074148
     12.85168      3.72678      5.15082         1.017277     -0.239543      0.348304
     12.93851      3.77138     10.67554        -0.564331     -0.435759     -1.712538
     12.96225      3.55719     15.65359        -0.787902      0.681648      0.425988
      8.04087    -10.24769      5.20893        -0.335128      0.573203      0.010041
      8.09570    -10.20130     10.42981        -0.693549     -0.228068      0.635721
      8.03831    -10.21734      0.00612         0.583646     -1.236356      0.463111
      9.59632     -7.37240      5.05685         0.706416      0.026468      1.520367
      9.73661     -7.57675     10.55286        -0.481988      0.943937      0.619344
      9.67585     -7.53186      0.12662        -0.093145      0.572694     -0.755646
     11.18236     -4.59960      5.33979         0.910231     -0.255617     -0.674320
     11.17346     -4.70164     10.41672         0.610001     -0.032457     -0.003161
     11.12385     -4.59970     15.70672         0.817054     -0.573508      0.371323
     13.03985     -2.02433      5.31622        -0.656024      1.039997     -0.495958
     12.68985     -1.94861     10.56940         1.458056     -0.276163     -1.168244
     12.68339     -1.85672     15.68065         1.710214     -0.191417     -0.929083
     14.68455      0.77512      5.26777        -1.106221      0.455525      0.218210
     14.42687      0.98262     10.52837         0.368354     -0.638885     -1.154245
     14.52126      0.77812     15.67921        -0.211086      0.474523     -0.175099
      1.56917     -1.02864      2.48431         1.388760      0.742880      1.472521
      1.63851     -0.94086      7.87272        -0.163004     -0.527199     -0.647896
      1.61968     -0.89304     13.13934         0.032406     -0.793601      0.031718
      3.15675      1.85641      2.55352         0.564813     -0.747369      1.070255
      3.19397      1.85488      7.77870        -0.250568      0.148886      0.637384
      3.12421      1.84649     13.04553         1.359052      0.298431     -0.374177
      4.77981      4.59064      2.56683         0.144967      0.655066      0.387607
      4.70694      4.64550      7.85656        -1.213847      1.975721      1.237347
      4.84806      4.63954     13.08595        -0.535323     -0.728335      0.321241
      6.35803      7.33993      2.68538         0.054635      0.235291     -0.494507
      6.31928      7.47381      7.89765         0.689981     -0.993649     -0.403654
      6.45660      7.47482     13.13214        -0.384936     -0.523492     -0.474746
      8.05692     10.18381      2.55549         0.138655     -0.674261      0.407816
      8.16945     10.16111      7.91451        -0.832554      0.148181     -1.545692
      8.08849     10.11902     13.33301        -0.476116      0.240786     -2.359289
      3.31926     -3.71802      2.63189         0.116935     -0.475561     -0.141802
      3.27173     -3.74948      7.83476        -0.318068      0.091721     -0.517736
      3.29177     -3.76746     13.05130        -0.600865     -0.087367      0.613645
      4.98683     -0.90462      2.66095        -1.063832     -0.354445     -0.911737
      4.81293     -0.94611      7.64718         1.075784     -0.508379      0.033509
      4.89361     -1.00011     13.20078        -1.004636      0.370449     -0.248100
      6.42830      1.91986      2.40698        -0.145215     -0.978322      2.124770
      8.56865      2.66704      8.73434         0.811990     -1.522562      0.753494
      6.44354      1.75200     13.04555        -1.013519      0.728700      0.326280
      8.15897      4.60895      2.44505        -1.191598      0.340082      0.638423
      7.78230      4.72474      7.74139         0.632268      1.873346      0.437900
      7.96001      4.59065     13.18281         0.594990      0.357206     -0.681296
      9.59102      7.48309      2.59684         0.543866     -0.088197      0.039090
      9.65540      7.41081      7.81191        -0.028503     -0.384263     -0.035523
      9.61563      7.38293     13.06804        -0.328191      0.359315      0.541120
      4.78748     -6.64445      2.69642         0.566369      1.609389     -1.569181
      4.79895     -6.60137      7.81813         0.399494      0.981707      0.739938
      4.77843     -6.57235     13.07413         0.035971      0.151490      0.082766
      6.41703     -3.72095      2.64361         0.469864     -0.198341     -0.201244
      6.33824     -3.65030      7.69698         0.802943     -0.141205      1.251169
      6.49569     -3.83566     13.11681        -0.502485      0.753699      0.332128
      8.05244     -0.86542      2.71392        -0.363556     -0.175590     -1.228080
      7.92671     -0.82551      7.50302        -1.013118     -1.299026      1.158711
      7.86557     -0.88772     13.23265         0.995288     -0.960803     -0.820443
      9.76829      1.90621      2.62001         0.183059     -0.769981     -0.189416
      9.79520      1.81620      6.67792         0.004601     -0.372969      0.690425
      9.68066      1.80401     12.99537        -0.516942      0.190107      0.411753
     11.34709      4.60928      2.52727        -0.031643      0.684366      0.121891
     11.24342      4.61345      7.90366         0.061337     -0.295964      0.725670
     11.17943      4.64128     13.23331         1.270201      0.381099     -0.703966
      6.44801     -9.19026      2.57263         0.367420     -1.140107      0.344906
      6.32813     -9.41636      7.87304         0.543389      0.619206     -0.217049
      6.41138     -9.26094     13.07105         1.009001     -0.109093      0.067205
      8.01256     -6.42275      2.67157        -0.254325     -0.715651     -0.520500
      8.08321     -6.57683      7.91029        -0.673865      0.257870     -0.703424
      8.09624     -6.51857     13.15509        -0.135709     -0.972933      0.118995
      9.59056     -3.66628      2.68158         0.525436      0.363394     -0.505426
      9.47269     -3.64981      7.72037         1.172926     -0.106137      1.064184
      9.72247     -3.67250     12.97517        -1.380671     -1.467889      1.272223
     11.30477     -0.93789      2.52248        -1.077430      0.318414      0.068631
     11.14956     -0.94099      7.84101         1.158964     -1.767923      0.042067
     11.05791     -1.00842     13.05642         1.174712      0.422203      0.844823
     13.03994      1.79302      2.56352        -1.469528      0.463387      0.223028
     12.81823      1.76651      7.86480         1.803633      1.023284      0.150584
     12.83583      1.73439     13.05662         0.707848      0.594702      0.333547
      8.02521    -12.12903      2.54846         0.365447      0.108227      0.421123
      8.05837    -12.10872      7.84188        -0.740423      0.253529     -0.134556
      8.06136    -12.03770     13.11422        -0.521830     -0.356904     -0.167291
      9.65658     -9.40041      2.68412        -0.371319      0.930176     -0.356740
      9.58624     -9.28861      7.90148        -0.015490      0.431951     -0.445707
      9.66576     -9.36885     13.17989         0.218801      1.363588     -0.602777
     11.18879     -6.46361      2.54002         0.915264     -0.284220      0.715422
     11.16678     -6.53165      7.91377        -0.041417      0.234518     -0.508843
     11.30254     -6.54176     13.27818        -0.716160      0.102507     -1.066993
     12.81691     -3.69198      2.61977        -0.314661     -0.914888      0.074278
     12.94954     -3.83350      7.90596        -0.762141      0.124164     -0.233970
     12.81031     -3.72902     13.09300         0.264024     -0.985203     -0.259626
     14.47600     -1.06296      2.63413         0.019786      0.268460     -0.691760
     14.47050     -1.12834      8.01494         0.493025      1.236222     -0.886307
     14.47514     -1.03122     12.99683        -0.131914      0.344220      0.989100
      1.60371      0.91780      1.93007        -0.364688     -0.842904     -0.106740
      1.60132      0.94310      7.18845        -0.097747     -0.798817     -0.313793
      1.58981      0.93680     12.40319        -0.888598     -0.559022      0.152871
      3.17130      3.66385      1.95690         0.522433      0.554785     -1.049022
      3.13835      3.77001      7.26045        -0.110609     -1.080705     -0.495038
      3.21768      3.72573     12.44081         0.288121     -0.570917      0.320344
      4.76844      6.47571      1.96444         0.151177     -0.319164     -0.371758
      4.72108      6.53825      7.23331         0.676507     -0.526820      0.265991
      4.83661      6.46847     12.53198         0.138923      0.747651     -0.166501
      6.37681      9.23627      2.05036         0.085041      0.189198     -0.031797
      6.54913      9.22112      7.19626        -0.781010      0.845478     -0.240757
      6.39866      9.28782     12.46907         0.830881      0.467363      0.405771
      8.03685     12.00088      1.91488        -0.600583      0.245754     -0.278175
      8.06857     11.99570      7.20662         0.091955      0.309685      0.616549
      8.10012     11.97927     12.51195        -0.303410      0.086577      0.402637
      3.28964     -1.89228      1.96106        -0.121389      0.321392      0.287415
      3.19848     -1.91888      7.09764        -0.344020      0.551826      0.916254
      3.24935     -1.85431     12.54922        -0.282599     -0.206110     -0.776569
      4.78530      0.96415      1.95410         0.824425      0.035446     -1.125698
      4.77965      0.97924      7.11429         0.320391     -0.098870      0.038390
      4.76440      0.89342     12.48118         0.492266     -0.527307     -0.252445
      6.43531      3.72673      1.90580         0.470043      1.131644     -0.313542
      6.20805      3.79201      7.19583         2.132503     -0.855621     -0.686563
      6.43104      3.64505     12.45367        -0.055300      0.011226      1.108456
      8.02175      6.50829      1.95941        -0.308859     -0.319135      0.135335
      8.02102      6.51106      7.18540        -0.425516      0.076663     -0.394199
      7.99391      6.40403     12.40038         0.157604      0.387335      0.566260
      9.73894      9.31352      1.94249        -0.643770     -0.109719      0.724634
      9.69271      9.21449      7.17644         0.473696      0.571330      0.180167
      9.66119      9.25461     12.42855        -0.249195     -0.072540      0.418122
      4.89852     -4.76915      1.97538        -0.843857      0.285538     -0.025242
      4.81083     -4.72800      7.14328        -0.172008     -0.308011      0.374438
      4.85459     -4.73353     12.43356         0.138900      0.380745     -0.180109
      6.53739     -1.88160      1.98144        -0.545831      0.564103      0.261814
      6.39163     -1.90107      6.95126        -0.137062      1.205565      1.087587
      6.41596     -1.89965     12.41958         0.052068     -0.495712      0.567158
      8.13392      1.02065      1.99365        -0.647385      0.099611     -0.384915
      8.14135      1.14470      7.38368        -1.394987      0.665396     -0.333495
      8.04960      0.89874     12.48010        -0.318471     -0.516797     -0.312441
      9.76176      3.68319      1.88864        -0.553990      0.227626      0.195604
      9.51933      3.68216      7.21967         0.545200      0.823073      0.421165
      9.63947      3.72007     12.56027        -0.695579     -0.167460      0.842510
     11.18765      6.53213      2.02573         0.323772     -1.146774     -1.106099
     11.23527      6.41221      7.22626        -0.130306      0.317351     -0.753182
     11.17744      6.46130     12.40024         0.544945     -0.330214      1.391533
      6.42627     -7.40364      1.91364         0.136761      0.167070      0.084516
      6.39919     -7.53370      7.24329         0.470137      0.150896      0.393852
      6.42930     -7.40770     12.39741         0.228492     -0.374329      0.919467
      8.07091     -4.63124      1.97975        -0.014487      0.025539     -0.031032
      7.94181     -4.71713      7.25066         0.381356      0.175533     -0.407490
      8.09738     -4.73456     12.49417         0.281064      0.900797     -0.459802
      9.58380     -1.77238      1.96180         1.098381     -1.088167     -0.323686
      9.59431     -1.74913      7.10774         0.035269     -0.638801     -0.280036
      9.46809     -1.86908     12.44170         0.048291      0.686730     -0.701981
     11.30372      0.94226      1.90063         0.517320      0.158350      0.231766
     11.32680      0.82280      7.17950        -0.232902      0.461220     -0.925949
     11.23977      0.83599     12.42015         0.205050     -0.023300     -0.311667
     12.97099      3.68458      1.90805        -0.301623     -0.249172      0.189568
     12.76673      3.64732      7.15880        -0.033944     -0.483856      0.072309
     12.85002      3.70336     12.58399        -0.491620     -0.518730      0.057221
      8.01937    -10.24637      2.00421         0.113793      0.015927     -0.500564
      8.00636    -10.20519      7.18426        -0.303281     -0.802106      0.417931
      8.09467    -10.17963     12.43402        -1.140474     -0.627821     -0.056092
      9.61960     -7.48273      2.05674        -0.522247     -0.314779      0.259879
      9.64931     -7.45861      7.15216        -0.438071     -0.220855     -0.112970
      9.70149     -7.46943     12.54100         0.122000     -0.365903     -0.002100
     11.19322     -4.62922      1.94351         0.041116      0.798901      0.031288
     11.20692     -4.66675      7.31001        -0.015015      0.652059     -0.337661
     11.23429     -4.71677     12.39268         0.478961     -0.005843      0.653106
     12.82082     -1.90197      1.84703         0.957307      0.106958      1.140706
     12.88502     -1.98164      7.26226        -0.746848      0.677193      0.239724
     12.74572     -1.90260     12.50190         0.075871      0.637018     -0.205646
     14.53592      0.79565      1.93033         0.116097     -0.231204     -0.255824
     14.49133      0.82589      7.27250        -0.164427     -0.306026     -0.163569
     14.50400      0.88608     12.44692        -0.056055      0.163147      0.464695
      1.59246     -1.01244      4.53485         0.832630      0.941925     -0.573821
      1.58651     -1.03041      9.85384        -0.493277      0.459793      0.120407
      1.64204     -1.02520     15.14670        -0.261277      0.517108     -0.912210
      3.14548      1.90306      4.53250        -0.161514      0.877443      0.335651
      3.11397      1.73432      9.81999         1.298155      0.305265     -0.572492
      3.23356      1.79173     14.94644        -0.485655      0.298036      1.446087
      4.81327      4.65211      4.55774        -0.342979      0.138359      0.313193
      4.75545      4.63137      9.85331         0.464242     -0.131752      0.110768
      4.84816      4.56944     15.05196         0.144703      0.346544      0.124400
      6.40152      7.29839      4.63813         0.875790      0.047192     -0.198203
      6.39171      7.38651      9.88530         0.193803     -0.265632     -0.554373
      6.38747      7.54111     15.06497         0.504258     -1.029652      0.545029
      8.08429     10.07658      4.52217         0.281687      0.324014      0.375623
      7.99593     10.15178      9.81014         0.582689      0.534829      0.818496
      7.97569     10.12029     15.23294         0.432732      0.360585     -0.147022
      3.27888     -3.70680      4.59479         0.521084      0.763451     -0.393289
      3.22092     -3.76357      9.80291        -0.279199      0.086396      0.575942
      3.26402     -3.85487     15.03386        -0.493441      0.416861      0.383864
      4.74954     -0.69001      4.46107        -0.020150     -1.622509      0.477110
      4.81496     -1.02113      9.66585        -0.535964     -0.147724      1.238800
      4.82979     -0.96475     15.15653        -0.477893      0.179205     -0.425745
      6.41095      2.03834      4.59210        -0.338165      0.573110     -1.142869
      6.33896      1.80151      9.93224         0.435945     -0.107354     -1.083434
      6.42347      1.79880     15.05589         0.119341      0.357847     -0.884914
      8.05641      4.63499      4.48087        -0.048520      1.024210     -0.441051
      8.05010      4.49310      9.74017        -0.291168     -0.787120      0.327001
      8.03220      4.64250     15.15919        -0.493478     -1.306259     -1.125686
      9.74093      7.45926      4.55317        -0.322752     -0.770819      0.404721
      9.63027      7.41151      9.77091        -0.293396     -0.213005      0.417384
      9.50885      7.36652     15.09692         0.881323      0.031861     -0.819976
      4.90293     -6.44686      4.58428        -0.343623     -0.488012      0.630011
      4.82659     -6.56606      9.85623        -0.396360      0.078458     -0.998453
      4.72456     -6.60930     15.04256         0.915704     -0.458196      0.056678
      6.50944     -3.71508      4.49031        -0.230069     -0.442986      1.240615
      6.49851     -3.85061      9.88384        -0.617446      0.856667     -0.885755
      6.48009     -3.74455     15.15259        -0.421912     -0.301883     -0.908606
      8.08901     -0.70190      4.55734         0.944795      0.500580      1.553584
      7.95699     -0.99436      9.65021         0.263399      0.183766      0.501408
      7.92446     -0.85892     15.16038         0.866283     -0.725171     -0.483886
      9.85452      2.09763      4.67892        -0.272688     -0.726354      0.322334
      9.56612      1.79743     10.14176         0.742794      1.121187     -0.627735
      9.60575      1.78968     14.96305         0.128357      0.791388      0.258485
     11.30494      4.75930      4.55694        -0.149733     -0.725628     -0.358964
     11.32755      4.66078      9.93074        -0.690293     -0.392095     -0.731223
     11.28572      4.54847     15.14894        -0.352354      0.269685      0.137232
      6.44918     -9.22526      4.53288        -0.245061     -0.425744      0.735080
      6.42111     -9.28439      9.84924         0.415389     -0.351046      0.065308
      6.46523     -9.38082     15.04455        -0.325764      0.319301     -0.307484
      8.00296     -6.38726      4.60780         0.143098     -0.907654      0.172328
      8.14965     -6.58335      9.86864         0.009644     -0.177675     -0.004583
      8.05730     -6.59588     15.15422         0.209373     -0.023620     -0.578237
      9.64602     -3.62605      4.63613         0.460450      0.527301      0.101847
      9.62633     -3.70711      9.76208         0.066592     -0.241339      0.055388
      9.54423     -3.72578     15.00596         0.505185     -0.284713     -0.409375
     11.41011     -0.99242      4.48026         0.538671     -0.023000      0.807434
     11.17892     -0.96820      9.78949         0.294402     -0.538958      0.167244
     11.12167     -0.94639     15.06452        -0.336131     -0.202717     -0.813954
     13.05209      1.83037      4.56839         0.019029     -0.044468     -0.118899
     12.80026      1.90058      9.83985         0.350650     -0.072189      0.333674
     12.88223      1.73200     15.00735         0.011720     -0.163111      0.427899
      8.10882    -12.09670      4.55191        -0.889688      0.170626     -0.279777
      7.99392    -12.05964      9.80547         0.022477     -0.355886      0.327125
      8.05790    -12.13639     15.08349         0.233285      0.201329      0.055605
      9.67194     -9.27989      4.63744        -0.754626      0.074302     -0.498261
      9.74278     -9.37407      9.88049        -0.477871     -0.039005     -0.771472
      9.66712     -9.34176     15.12351         0.219568     -0.249096      0.084150
     11.26338     -6.40676      4.53460        -0.281914     -0.625170      0.358604
     11.26151     -6.57647      9.86266        -0.361426      0.276365     -0.004342
     11.30370     -6.54623     15.23457        -0.885501      0.350242     -0.609703
     12.89708     -3.78444      4.57591        -0.372891     -0.363305      0.413642
     12.86936     -3.83415      9.88651        -0.224335      0.714994     -0.170292
     12.76864     -3.70855     15.03225        -0.258225     -0.107927      0.571955
     14.60705     -1.07201      4.56833        -0.449158      0.254931      0.505056
     14.41010     -0.97052      9.98210        -0.316164     -0.160727     -0.103259
     14.43699     -1.03725     15.02653        -0.115688     -0.267574     -0.379786
 -----------------------------------------------------------------------------------
    total drift:                               -0.013464     -0.003493      0.024013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.13549195 eV

  energy  without entropy=    -1798.13015947  energy(sigma->0) =    -1798.13282571
 


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


    POTLOK:  cpu time      1.1640: 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     2.649469    1.127152
  FORCE total and by dimension   19.522844    2.359289
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.6638: real time     10.9762
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135951.16 KBytes
  max/ min on nodes  :       7011.77       4295.45

    ORTHCH:  cpu time      0.7173: real time      0.7214
     LOOP+:  cpu time    143.2372: real time    144.4213


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


    POTLOK:  cpu time      0.1442: real time      0.1452
    SETDIJ:  cpu time      0.9876: real time      0.9900
     EDDAV:  cpu time      6.0380: real time      6.0758
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1373: real time      0.1380
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.3109: real time      7.3527

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4922584E+01  (-0.1293651E+03)
 number of electron    1200.0000005 magnetization       0.0349492
 augmentation part      -31.8139778 magnetization       0.0283356

  free energy =  -0.180305797522E+04  energy without entropy=  -0.180305369020E+04


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




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


    POTLOK:  cpu time      0.1430: real time      0.1454
    SETDIJ:  cpu time      0.9853: real time      0.9876
    EDDIAG:  cpu time      0.7536: real time      0.7579
  RMM-DIIS:  cpu time      3.4637: real time      3.4864
    ORTHCH:  cpu time      0.1575: real time      0.1584
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1348: real time      0.1353
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6416: real time      5.6749

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2179804E+01  (-0.3000812E+01)
 number of electron    1200.0000005 magnetization       0.0265501
 augmentation part      -31.8455329 magnetization       0.0266570

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0847
  1.0847

  free energy =  -0.180523777916E+04  energy without entropy=  -0.180523775968E+04


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




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


    POTLOK:  cpu time      0.1493: real time      0.1720
    SETDIJ:  cpu time      0.9929: real time      0.9953
    EDDIAG:  cpu time      0.7328: real time      0.7370
  RMM-DIIS:  cpu time      3.5697: real time      3.5972
    ORTHCH:  cpu time      0.1617: real time      0.1626
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1360: real time      0.1366
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7463: real time      5.8045

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) : 0.2821810E-01  (-0.3496279E+00)
 number of electron    1200.0000005 magnetization       0.0177187
 augmentation part      -31.8829665 magnetization       0.0172190

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3377
  1.3377  1.3377

  free energy =  -0.180520956106E+04  energy without entropy=  -0.180520953850E+04


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




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


    POTLOK:  cpu time      0.1734: real time      0.1744
    SETDIJ:  cpu time      0.9872: real time      0.9896
    EDDIAG:  cpu time      0.7413: real time      0.7458
  RMM-DIIS:  cpu time      3.4664: real time      3.4894
    ORTHCH:  cpu time      0.1631: real time      0.1642
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1359: real time      0.1365
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6716: real time      5.7042

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1075360E+00  (-0.6752773E-01)
 number of electron    1200.0000005 magnetization       0.0100396
 augmentation part      -31.9887942 magnetization       0.0096274

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  2.2332  0.9612  1.3561

  free energy =  -0.180510202509E+04  energy without entropy=  -0.180510199462E+04


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




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


    POTLOK:  cpu time      0.1621: real time      0.1631
    SETDIJ:  cpu time      0.9818: real time      0.9843
    EDDIAG:  cpu time      0.7317: real time      0.7360
  RMM-DIIS:  cpu time      3.6276: real time      3.6515
    ORTHCH:  cpu time      0.1661: real time      0.1670
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1357: real time      0.1362
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.8097: real time      5.8428

 eigenvalue-minimisations  :  3549
 total energy-change (2. order) :-0.1951511E-02  (-0.2453262E-01)
 number of electron    1200.0000005 magnetization       0.0069139
 augmentation part      -32.0296674 magnetization       0.0065733

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4724
  2.2918  1.3620  1.3620  0.8737

  free energy =  -0.180510397660E+04  energy without entropy=  -0.180510395506E+04


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




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


    POTLOK:  cpu time      0.1434: real time      0.1443
    SETDIJ:  cpu time      0.9912: real time      0.9936
    EDDIAG:  cpu time      0.7345: real time      0.7389
  RMM-DIIS:  cpu time      3.7130: real time      3.7454
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8787: real time      5.9203

 eigenvalue-minimisations  :  3606
 total energy-change (2. order) :-0.2209687E-02  (-0.4601041E-02)
 number of electron    1200.0000005 magnetization       0.0044105
 augmentation part      -31.9989790 magnetization       0.0040097

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4386
  2.5616  1.6535  1.3052  0.9205  0.7521

  free energy =  -0.180510618629E+04  energy without entropy=  -0.180510617183E+04


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




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


    POTLOK:  cpu time      0.1683: real time      0.1699
    SETDIJ:  cpu time      0.9852: real time      0.9875
    EDDIAG:  cpu time      0.7298: real time      0.7341
  RMM-DIIS:  cpu time      3.7193: real time      3.7443
    ORTHCH:  cpu time      0.1576: real time      0.1585
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1367: real time      0.1373
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.9020: real time      5.9368

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.7087423E-03  (-0.7898936E-03)
 number of electron    1200.0000005 magnetization       0.0029182
 augmentation part      -31.9935118 magnetization       0.0026593

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4447
  2.8641  1.8325  1.1630  1.1630  0.9658  0.6800

  free energy =  -0.180510689503E+04  energy without entropy=  -0.180510687925E+04


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




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


    POTLOK:  cpu time      0.1442: real time      0.1451
    SETDIJ:  cpu time      0.9965: real time      0.9989
    EDDIAG:  cpu time      0.7332: real time      0.7374
  RMM-DIIS:  cpu time      3.2336: real time      3.2606
    ORTHCH:  cpu time      0.1561: real time      0.1570
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.2650: real time      5.3004

 eigenvalue-minimisations  :  3097
 total energy-change (2. order) :-0.6547188E-04  (-0.1320285E-03)
 number of electron    1200.0000005 magnetization       0.0029182
 augmentation part      -31.9935118 magnetization       0.0026593

  free energy =  -0.180510696050E+04  energy without entropy=  -0.180510694296E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.003   1.368   0.367   2.738
    2        1.006   1.385   0.375   2.766
    3        1.010   1.410   0.385   2.805
    4        1.012   1.415   0.386   2.812
    5        1.010   1.406   0.383   2.799
    6        1.011   1.421   0.391   2.822
    7        1.002   1.364   0.365   2.731
    8        1.006   1.388   0.374   2.769
    9        1.006   1.384   0.373   2.763
   10        1.002   1.359   0.362   2.722
   11        1.005   1.386   0.374   2.766
   12        1.003   1.367   0.366   2.736
   13        1.003   1.350   0.356   2.708
   14        1.003   1.365   0.364   2.731
   15        1.009   1.409   0.386   2.804
   16        1.016   1.418   0.400   2.834
   17        1.002   1.355   0.359   2.716
   18        1.006   1.371   0.366   2.743
   19        1.007   1.383   0.378   2.768
   20        1.010   1.357   0.363   2.731
   21        1.014   1.431   0.396   2.841
   22        1.021   1.470   0.417   2.907
   23        1.008   1.363   0.363   2.733
   24        1.023   1.481   0.419   2.922
   25        1.014   1.425   0.394   2.834
   26        1.002   1.299   0.344   2.645
   27        1.012   1.405   0.383   2.800
   28        1.006   1.385   0.373   2.764
   29        1.005   1.382   0.373   2.760
   30        1.004   1.375   0.370   2.749
   31        1.024   1.432   0.406   2.861
   32        1.007   1.388   0.376   2.771
   33        1.003   1.352   0.357   2.712
   34        1.021   1.402   0.386   2.809
   35        1.001   1.349   0.359   2.708
   36        1.011   1.409   0.383   2.803
   37        1.063   1.355   0.372   2.790
   38        1.020   1.382   0.375   2.777
   39        1.010   1.412   0.387   2.809
   40        1.029   1.413   0.398   2.840
   41        1.026   1.398   0.382   2.806
   42        1.014   1.433   0.398   2.846
   43        1.017   1.433   0.397   2.847
   44        1.006   1.388   0.376   2.770
   45        1.002   1.365   0.365   2.732
   46        1.008   1.401   0.381   2.789
   47        1.003   1.368   0.367   2.739
   48        1.006   1.386   0.375   2.767
   49        1.022   1.431   0.404   2.858
   50        1.004   1.374   0.368   2.746
   51        1.009   1.398   0.378   2.786
   52        1.009   1.406   0.394   2.809
   53        1.008   1.394   0.378   2.780
   54        1.010   1.405   0.382   2.797
   55        1.043   1.396   0.383   2.822
   56        1.001   1.381   0.381   2.764
   57        1.005   1.379   0.371   2.755
   58        0.996   1.334   0.354   2.684
   59        1.004   1.362   0.362   2.728
   60        1.000   1.361   0.365   2.726
   61        1.001   1.361   0.363   2.725
   62        1.008   1.403   0.382   2.793
   63        1.005   1.386   0.374   2.766
   64        1.008   1.378   0.372   2.758
   65        1.009   1.406   0.382   2.796
   66        1.005   1.378   0.370   2.752
   67        1.002   1.365   0.364   2.731
   68        1.005   1.385   0.376   2.766
   69        1.009   1.409   0.384   2.802
   70        1.006   1.371   0.366   2.743
   71        1.004   1.380   0.372   2.757
   72        1.004   1.380   0.373   2.757
   73        1.001   1.338   0.352   2.691
   74        1.002   1.360   0.362   2.724
   75        1.001   1.361   0.364   2.726
   76        0.999   1.357   0.364   2.719
   77        1.002   1.364   0.365   2.732
   78        1.003   1.371   0.368   2.742
   79        1.002   1.371   0.368   2.741
   80        1.008   1.404   0.383   2.795
   81        1.008   1.396   0.380   2.783
   82        1.003   1.374   0.369   2.746
   83        1.016   1.411   0.385   2.811
   84        1.010   1.414   0.386   2.811
   85        1.006   1.381   0.370   2.757
   86        1.005   1.371   0.367   2.743
   87        1.007   1.390   0.376   2.773
   88        1.004   1.386   0.377   2.767
   89        1.008   1.397   0.379   2.784
   90        1.004   1.365   0.363   2.732
   91        1.008   1.395   0.378   2.782
   92        1.004   1.373   0.369   2.746
   93        1.000   1.349   0.358   2.707
   94        1.014   1.408   0.393   2.815
   95        1.009   1.350   0.368   2.727
   96        1.010   1.402   0.379   2.791
   97        1.006   1.366   0.366   2.737
   98        1.030   1.349   0.414   2.793
   99        1.013   1.435   0.398   2.846
  100        1.007   1.407   0.389   2.802
  101        1.043   1.452   0.410   2.905
  102        1.014   1.449   0.405   2.868
  103        1.006   1.386   0.375   2.767
  104        1.006   1.394   0.379   2.780
  105        1.007   1.388   0.375   2.769
  106        1.009   1.401   0.380   2.790
  107        1.007   1.393   0.378   2.778
  108        1.006   1.389   0.376   2.770
  109        1.007   1.390   0.382   2.778
  110        0.999   1.298   0.338   2.634
  111        0.998   1.343   0.355   2.695
  112        1.001   1.352   0.367   2.720
  113        1.003   1.270   0.342   2.615
  114        1.017   1.444   0.399   2.860
  115        0.999   1.324   0.356   2.679
  116        1.041   1.494   0.460   2.994
  117        1.005   1.407   0.391   2.803
  118        1.005   1.381   0.374   2.760
  119        1.000   1.346   0.356   2.702
  120        1.013   1.423   0.391   2.827
  121        1.006   1.390   0.376   2.772
  122        1.004   1.366   0.364   2.734
  123        1.009   1.400   0.381   2.791
  124        1.005   1.387   0.376   2.768
  125        1.000   1.363   0.365   2.728
  126        1.002   1.361   0.362   2.725
  127        1.007   1.394   0.378   2.779
  128        0.997   1.327   0.351   2.675
  129        1.013   1.422   0.392   2.827
  130        1.005   1.377   0.371   2.753
  131        1.004   1.387   0.379   2.771
  132        1.013   1.431   0.396   2.840
  133        1.002   1.359   0.362   2.723
  134        1.001   1.362   0.366   2.730
  135        1.007   1.398   0.381   2.787
  136        1.005   1.389   0.377   2.771
  137        1.005   1.373   0.367   2.744
  138        1.004   1.381   0.372   2.756
  139        1.009   1.404   0.382   2.795
  140        1.007   1.392   0.377   2.776
  141        1.008   1.392   0.376   2.776
  142        0.998   1.341   0.355   2.694
  143        1.008   1.391   0.375   2.774
  144        1.005   1.373   0.367   2.745
  145        1.007   1.394   0.378   2.779
  146        1.002   1.357   0.360   2.719
  147        1.007   1.391   0.376   2.774
  148        1.008   1.407   0.385   2.799
  149        0.996   1.312   0.340   2.648
  150        0.997   1.341   0.358   2.696
  151        1.240   2.456   0.000   3.695
  152        1.240   2.437   0.000   3.676
  153        1.240   2.440   0.000   3.680
  154        1.240   2.448   0.000   3.687
  155        1.240   2.461   0.000   3.701
  156        1.240   2.466   0.000   3.706
  157        1.240   2.462   0.000   3.703
  158        1.240   2.464   0.000   3.705
  159        1.240   2.451   0.000   3.691
  160        1.241   2.443   0.000   3.683
  161        1.241   2.438   0.000   3.679
  162        1.240   2.457   0.000   3.698
  163        1.240   2.450   0.000   3.690
  164        1.241   2.445   0.000   3.685
  165        1.241   2.436   0.000   3.677
  166        1.242   2.440   0.000   3.683
  167        1.240   2.443   0.000   3.682
  168        1.241   2.441   0.000   3.682
  169        1.242   2.454   0.000   3.696
  170        1.242   2.460   0.000   3.703
  171        1.241   2.450   0.000   3.691
  172        1.240   2.453   0.000   3.693
  173        1.246   2.426   0.000   3.671
  174        1.240   2.461   0.000   3.701
  175        1.240   2.454   0.000   3.694
  176        1.242   2.477   0.000   3.719
  177        1.241   2.439   0.000   3.679
  178        1.241   2.456   0.000   3.697
  179        1.240   2.462   0.000   3.701
  180        1.241   2.440   0.000   3.680
  181        1.241   2.461   0.000   3.703
  182        1.241   2.443   0.000   3.684
  183        1.241   2.444   0.000   3.685
  184        1.241   2.471   0.000   3.712
  185        1.272   2.375   0.000   3.648
  186        1.242   2.428   0.000   3.670
  187        1.244   2.441   0.000   3.685
  188        1.256   2.388   0.000   3.644
  189        1.241   2.466   0.000   3.707
  190        1.240   2.452   0.000   3.692
  191        1.254   2.413   0.000   3.667
  192        1.243   2.467   0.000   3.710
  193        1.240   2.457   0.000   3.698
  194        1.240   2.444   0.000   3.684
  195        1.240   2.452   0.000   3.692
  196        1.240   2.458   0.000   3.698
  197        1.240   2.447   0.000   3.687
  198        1.240   2.442   0.000   3.683
  199        1.240   2.464   0.000   3.704
  200        1.241   2.445   0.000   3.686
  201        1.240   2.458   0.000   3.698
  202        1.241   2.460   0.000   3.701
  203        1.241   2.445   0.000   3.686
  204        1.242   2.431   0.000   3.673
  205        1.242   2.451   0.000   3.693
  206        1.244   2.452   0.000   3.697
  207        1.240   2.457   0.000   3.697
  208        1.240   2.442   0.000   3.683
  209        1.242   2.436   0.000   3.678
  210        1.242   2.432   0.000   3.674
  211        1.240   2.461   0.000   3.700
  212        1.240   2.444   0.000   3.684
  213        1.240   2.448   0.000   3.688
  214        1.241   2.442   0.000   3.683
  215        1.241   2.450   0.000   3.691
  216        1.240   2.472   0.000   3.712
  217        1.240   2.455   0.000   3.695
  218        1.242   2.432   0.000   3.674
  219        1.241   2.443   0.000   3.683
  220        1.240   2.442   0.000   3.682
  221        1.241   2.436   0.000   3.677
  222        1.241   2.439   0.000   3.680
  223        1.240   2.443   0.000   3.684
  224        1.241   2.431   0.000   3.673
  225        1.240   2.443   0.000   3.684
  226        1.243   2.445   0.000   3.689
  227        1.241   2.434   0.000   3.674
  228        1.240   2.437   0.000   3.677
  229        1.243   2.468   0.000   3.711
  230        1.241   2.439   0.000   3.680
  231        1.239   2.456   0.000   3.696
  232        1.240   2.465   0.000   3.704
  233        1.241   2.461   0.000   3.702
  234        1.239   2.459   0.000   3.698
  235        1.241   2.461   0.000   3.702
  236        1.241   2.444   0.000   3.685
  237        1.241   2.460   0.000   3.701
  238        1.241   2.460   0.000   3.700
  239        1.240   2.449   0.000   3.688
  240        1.242   2.441   0.000   3.683
  241        1.240   2.454   0.000   3.694
  242        1.240   2.435   0.000   3.676
  243        1.241   2.446   0.000   3.687
  244        1.242   2.429   0.000   3.671
  245        1.247   2.425   0.000   3.672
  246        1.240   2.466   0.000   3.706
  247        1.242   2.473   0.000   3.715
  248        1.250   2.405   0.000   3.655
  249        1.240   2.444   0.000   3.684
  250        1.243   2.431   0.000   3.674
  251        1.255   2.382   0.000   3.637
  252        1.240   2.441   0.000   3.681
  253        1.240   2.459   0.000   3.699
  254        1.241   2.445   0.000   3.686
  255        1.240   2.448   0.000   3.688
  256        1.244   2.448   0.000   3.691
  257        1.240   2.458   0.000   3.698
  258        1.241   2.443   0.000   3.683
  259        1.248   2.451   0.000   3.699
  260        1.243   2.441   0.000   3.684
  261        1.241   2.442   0.000   3.683
  262        1.258   2.414   0.000   3.672
  263        1.249   2.435   0.000   3.685
  264        1.240   2.474   0.000   3.714
  265        1.258   2.394   0.000   3.652
  266        1.250   2.464   0.000   3.714
  267        1.241   2.465   0.000   3.706
  268        1.243   2.460   0.000   3.702
  269        1.242   2.464   0.000   3.705
  270        1.240   2.458   0.000   3.698
  271        1.240   2.448   0.000   3.688
  272        1.241   2.448   0.000   3.689
  273        1.240   2.446   0.000   3.686
  274        1.244   2.451   0.000   3.695
  275        1.241   2.447   0.000   3.688
  276        1.240   2.443   0.000   3.683
  277        1.240   2.438   0.000   3.678
  278        1.241   2.445   0.000   3.686
  279        1.241   2.443   0.000   3.684
  280        1.245   2.440   0.000   3.686
  281        1.240   2.442   0.000   3.682
  282        1.240   2.455   0.000   3.695
  283        1.243   2.449   0.000   3.692
  284        1.241   2.440   0.000   3.681
  285        1.240   2.453   0.000   3.693
  286        1.241   2.437   0.000   3.677
  287        1.240   2.454   0.000   3.694
  288        1.240   2.443   0.000   3.682
  289        1.240   2.453   0.000   3.694
  290        1.240   2.455   0.000   3.695
  291        1.240   2.456   0.000   3.696
  292        1.240   2.453   0.000   3.693
  293        1.239   2.465   0.000   3.704
  294        1.241   2.444   0.000   3.685
  295        1.241   2.446   0.000   3.686
  296        1.240   2.458   0.000   3.697
  297        1.240   2.459   0.000   3.699
  298        1.242   2.438   0.000   3.680
  299        1.243   2.422   0.000   3.664
  300        1.240   2.456   0.000   3.696
--------------------------------------------------
tot        337.478 574.709  56.366 968.553



 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      0.0578: real time      0.0580
    FORNL :  cpu time      1.8022: real time      1.8120
    FORCOR:  cpu time      1.1845: real time      1.1877
    FORHAR:  cpu time      0.0712: real time      0.0714
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.10696050 eV

  energy  without entropy=    -1805.10694296  energy(sigma->0) =    -1805.10695173
 
 d Force = 0.7125427E+01[-0.414E+01, 0.184E+02]  d Energy = 0.6971469E+01 0.154E+00
 d Force = 0.1498367E+02[-0.296E+02, 0.596E+02]  d Ewald  = 0.1462704E+02 0.357E+00


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


    POTLOK:  cpu time      1.1408: real time      1.1438


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


 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     2.035048    0.746724
  FORCE total and by dimension   12.933636    1.932356
  Stress total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:   -6.971469  1 .order   -7.125427  -18.387274    4.136421
  (g-gl).g = 0.184E+02      g.g   = 0.184E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.184E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.81004  (harmonic =   0.81635) maximal distance =0.08672936
 next E    = -1805.500889   (d E  =  -7.36540)


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


    WAVPRE:  cpu time      0.0632: real time      0.0938
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135943.77 KBytes
  max/ min on nodes  :       7013.34       4292.05

    ORTHCH:  cpu time      0.7475: real time      0.7516
     LOOP+:  cpu time     52.4664: real time     52.8422


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


    POTLOK:  cpu time      0.1430: real time      0.1440
    SETDIJ:  cpu time      0.9827: real time      0.9851
     EDDAV:  cpu time      6.3807: real time      6.4218
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1353: real time      0.1358
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.6461: real time      7.6910

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.3255508E+00  (-0.4700063E+01)
 number of electron    1200.0000013 magnetization       0.0015872
 augmentation part      -32.0154535 magnetization       0.0017385

  free energy =  -0.180543244584E+04  energy without entropy=  -0.180543244361E+04


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




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


    POTLOK:  cpu time      0.1452: real time      0.1647
    SETDIJ:  cpu time      0.9875: real time      0.9898
    EDDIAG:  cpu time      0.7511: real time      0.7556
  RMM-DIIS:  cpu time      4.0867: real time      4.1108
    ORTHCH:  cpu time      0.1661: real time      0.1671
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1442: real time      0.1447
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      6.2856: real time      6.3374

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6998238E-01  (-0.1005932E+00)
 number of electron    1200.0000013 magnetization       0.0011905
 augmentation part      -32.0092931 magnetization       0.0013334

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1253
  1.1253

  free energy =  -0.180550242822E+04  energy without entropy=  -0.180550242248E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1448
    SETDIJ:  cpu time      0.9913: real time      0.9937
    EDDIAG:  cpu time      0.7399: real time      0.7442
  RMM-DIIS:  cpu time      3.5799: real time      3.6043
    ORTHCH:  cpu time      0.1587: real time      0.1596
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1349: real time      0.1356
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7525: real time      5.7869

 eigenvalue-minimisations  :  3506
 total energy-change (2. order) : 0.1614973E-02  (-0.1220017E-01)
 number of electron    1200.0000013 magnetization       0.0007424
 augmentation part      -32.0090643 magnetization       0.0008068

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

  free energy =  -0.180550081324E+04  energy without entropy=  -0.180550080212E+04


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




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


    POTLOK:  cpu time      0.1440: real time      0.1449
    SETDIJ:  cpu time      0.9854: real time      0.9878
    EDDIAG:  cpu time      0.7397: real time      0.7442
  RMM-DIIS:  cpu time      3.4343: real time      3.4595
    ORTHCH:  cpu time      0.1781: real time      0.1791
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.1602: real time      0.1609
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6508: real time      5.6856

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.3635812E-02  (-0.2606555E-02)
 number of electron    1200.0000013 magnetization       0.0004650
 augmentation part      -32.0158462 magnetization       0.0004888

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4826
  2.2926  1.0418  1.1135

  free energy =  -0.180549717743E+04  energy without entropy=  -0.180549716073E+04


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




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


    POTLOK:  cpu time      0.1637: real time      0.1656
    SETDIJ:  cpu time      0.9884: real time      0.9910
    EDDIAG:  cpu time      0.8231: real time      0.8277
  RMM-DIIS:  cpu time      3.8297: real time      3.8911
    ORTHCH:  cpu time      0.1594: real time      0.1604
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1326: real time      0.1332
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.1017: real time      6.1738

 eigenvalue-minimisations  :  3734
 total energy-change (2. order) :-0.4164157E-03  (-0.8326925E-03)
 number of electron    1200.0000013 magnetization       0.0003296
 augmentation part      -32.0167607 magnetization       0.0003386

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4486
  2.3880  1.2698  1.2698  0.8670

  free energy =  -0.180549759385E+04  energy without entropy=  -0.180549757624E+04


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




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


    POTLOK:  cpu time      0.1441: real time      0.1451
    SETDIJ:  cpu time      0.9885: real time      0.9910
    EDDIAG:  cpu time      0.7400: real time      0.7445
  RMM-DIIS:  cpu time      2.9731: real time      2.9933
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.0032: real time      5.0321

 eigenvalue-minimisations  :  2817
 total energy-change (2. order) :-0.3619478E-04  (-0.9548189E-04)
 number of electron    1200.0000013 magnetization       0.0003296
 augmentation part      -32.0167607 magnetization       0.0003386

  free energy =  -0.180549763004E+04  energy without entropy=  -0.180549761275E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.003   1.370   0.368   2.740
    2        1.006   1.388   0.376   2.771
    3        1.009   1.404   0.382   2.795
    4        1.010   1.408   0.382   2.800
    5        1.011   1.412   0.386   2.808
    6        1.009   1.408   0.385   2.802
    7        1.002   1.368   0.367   2.737
    8        1.006   1.390   0.375   2.772
    9        1.006   1.383   0.373   2.762
   10        1.001   1.357   0.361   2.720
   11        1.007   1.397   0.379   2.783
   12        1.004   1.371   0.368   2.743
   13        1.004   1.358   0.360   2.722
   14        1.002   1.361   0.363   2.725
   15        1.009   1.408   0.386   2.802
   16        1.014   1.409   0.396   2.818
   17        1.001   1.346   0.355   2.702
   18        1.006   1.372   0.367   2.745
   19        1.009   1.396   0.386   2.790
   20        1.010   1.352   0.361   2.724
   21        1.012   1.426   0.393   2.831
   22        1.018   1.462   0.412   2.892
   23        1.009   1.367   0.365   2.742
   24        1.022   1.475   0.416   2.913
   25        1.012   1.409   0.386   2.807
   26        1.003   1.300   0.345   2.648
   27        1.011   1.408   0.384   2.803
   28        1.007   1.390   0.376   2.773
   29        1.005   1.380   0.372   2.757
   30        1.004   1.377   0.371   2.752
   31        1.022   1.429   0.404   2.855
   32        1.008   1.391   0.377   2.775
   33        1.003   1.354   0.358   2.714
   34        1.018   1.385   0.377   2.781
   35        1.000   1.346   0.357   2.702
   36        1.013   1.420   0.389   2.822
   37        1.062   1.348   0.367   2.777
   38        1.019   1.383   0.375   2.777
   39        1.011   1.420   0.391   2.822
   40        1.029   1.416   0.399   2.843
   41        1.026   1.395   0.381   2.801
   42        1.013   1.427   0.395   2.835
   43        1.017   1.429   0.394   2.841
   44        1.007   1.398   0.381   2.786
   45        1.001   1.357   0.361   2.719
   46        1.007   1.400   0.381   2.788
   47        1.004   1.378   0.372   2.754
   48        1.005   1.381   0.373   2.758
   49        1.020   1.429   0.402   2.852
   50        1.004   1.379   0.370   2.754
   51        1.010   1.403   0.381   2.794
   52        1.008   1.397   0.389   2.793
   53        1.008   1.389   0.376   2.773
   54        1.008   1.397   0.379   2.783
   55        1.041   1.387   0.379   2.807
   56        1.002   1.384   0.382   2.768
   57        1.006   1.382   0.372   2.760
   58        0.995   1.330   0.352   2.678
   59        1.005   1.364   0.363   2.732
   60        1.001   1.362   0.366   2.729
   61        1.000   1.357   0.362   2.719
   62        1.008   1.400   0.381   2.789
   63        1.005   1.386   0.373   2.764
   64        1.007   1.370   0.369   2.746
   65        1.009   1.405   0.382   2.795
   66        1.005   1.378   0.370   2.753
   67        1.002   1.361   0.362   2.725
   68        1.005   1.386   0.377   2.769
   69        1.009   1.403   0.382   2.793
   70        1.006   1.367   0.364   2.737
   71        1.003   1.371   0.368   2.742
   72        1.005   1.387   0.376   2.768
   73        1.000   1.332   0.349   2.681
   74        1.002   1.360   0.363   2.724
   75        1.002   1.362   0.364   2.728
   76        0.997   1.347   0.359   2.704
   77        1.001   1.353   0.359   2.712
   78        1.001   1.363   0.364   2.728
   79        1.005   1.388   0.377   2.770
   80        1.008   1.401   0.382   2.791
   81        1.010   1.409   0.386   2.804
   82        1.002   1.371   0.368   2.741
   83        1.015   1.422   0.390   2.826
   84        1.011   1.416   0.387   2.813
   85        1.006   1.380   0.370   2.755
   86        1.006   1.369   0.366   2.741
   87        1.008   1.391   0.376   2.775
   88        1.004   1.386   0.377   2.767
   89        1.009   1.402   0.382   2.793
   90        1.002   1.353   0.357   2.713
   91        1.008   1.392   0.376   2.775
   92        1.003   1.372   0.369   2.744
   93        1.000   1.352   0.359   2.711
   94        1.014   1.406   0.393   2.813
   95        1.007   1.344   0.364   2.716
   96        1.010   1.402   0.379   2.791
   97        1.007   1.365   0.365   2.738
   98        1.028   1.340   0.409   2.776
   99        1.012   1.428   0.395   2.834
  100        1.005   1.392   0.382   2.779
  101        1.042   1.451   0.408   2.902
  102        1.012   1.436   0.399   2.847
  103        1.007   1.394   0.379   2.780
  104        1.007   1.402   0.383   2.792
  105        1.006   1.381   0.371   2.758
  106        1.009   1.405   0.382   2.796
  107        1.006   1.387   0.375   2.767
  108        1.006   1.388   0.375   2.770
  109        1.009   1.403   0.388   2.800
  110        1.001   1.301   0.339   2.641
  111        0.996   1.332   0.350   2.678
  112        1.004   1.369   0.375   2.748
  113        1.000   1.264   0.339   2.603
  114        1.017   1.438   0.396   2.851
  115        1.000   1.329   0.359   2.688
  116        1.040   1.499   0.462   3.000
  117        1.006   1.412   0.394   2.811
  118        1.004   1.374   0.371   2.748
  119        1.000   1.341   0.353   2.694
  120        1.013   1.420   0.389   2.822
  121        1.008   1.399   0.380   2.787
  122        1.003   1.364   0.363   2.731
  123        1.008   1.392   0.378   2.778
  124        1.005   1.386   0.375   2.766
  125        1.000   1.360   0.363   2.723
  126        1.002   1.363   0.363   2.727
  127        1.006   1.388   0.375   2.769
  128        0.996   1.319   0.348   2.663
  129        1.012   1.417   0.389   2.817
  130        1.006   1.383   0.374   2.762
  131        1.004   1.389   0.380   2.772
  132        1.013   1.426   0.393   2.831
  133        1.002   1.355   0.360   2.717
  134        1.001   1.363   0.366   2.730
  135        1.007   1.396   0.380   2.782
  136        1.005   1.390   0.377   2.772
  137        1.005   1.373   0.368   2.745
  138        1.004   1.374   0.368   2.746
  139        1.009   1.401   0.381   2.791
  140        1.007   1.393   0.378   2.778
  141        1.008   1.398   0.379   2.785
  142        0.999   1.351   0.360   2.710
  143        1.009   1.402   0.380   2.791
  144        1.004   1.367   0.363   2.734
  145        1.007   1.392   0.377   2.775
  146        1.002   1.354   0.358   2.714
  147        1.007   1.396   0.379   2.782
  148        1.006   1.397   0.380   2.783
  149        0.996   1.310   0.339   2.644
  150        0.996   1.333   0.354   2.683
  151        1.239   2.457   0.000   3.696
  152        1.240   2.438   0.000   3.678
  153        1.240   2.444   0.000   3.685
  154        1.240   2.451   0.000   3.690
  155        1.240   2.464   0.000   3.704
  156        1.240   2.464   0.000   3.704
  157        1.240   2.458   0.000   3.698
  158        1.240   2.462   0.000   3.702
  159        1.240   2.452   0.000   3.692
  160        1.241   2.443   0.000   3.683
  161        1.242   2.436   0.000   3.678
  162        1.240   2.453   0.000   3.693
  163        1.240   2.454   0.000   3.694
  164        1.241   2.441   0.000   3.681
  165        1.241   2.434   0.000   3.675
  166        1.242   2.439   0.000   3.682
  167        1.240   2.443   0.000   3.683
  168        1.241   2.440   0.000   3.681
  169        1.242   2.451   0.000   3.693
  170        1.242   2.455   0.000   3.698
  171        1.241   2.447   0.000   3.688
  172        1.240   2.454   0.000   3.694
  173        1.246   2.436   0.000   3.682
  174        1.240   2.464   0.000   3.704
  175        1.240   2.453   0.000   3.693
  176        1.243   2.468   0.000   3.711
  177        1.241   2.437   0.000   3.678
  178        1.241   2.457   0.000   3.698
  179        1.240   2.462   0.000   3.702
  180        1.241   2.436   0.000   3.677
  181        1.241   2.456   0.000   3.697
  182        1.241   2.444   0.000   3.684
  183        1.241   2.445   0.000   3.685
  184        1.241   2.471   0.000   3.712
  185        1.273   2.365   0.000   3.638
  186        1.242   2.430   0.000   3.672
  187        1.244   2.439   0.000   3.683
  188        1.256   2.388   0.000   3.645
  189        1.241   2.469   0.000   3.710
  190        1.241   2.456   0.000   3.697
  191        1.255   2.417   0.000   3.672
  192        1.242   2.470   0.000   3.713
  193        1.240   2.454   0.000   3.694
  194        1.240   2.446   0.000   3.686
  195        1.240   2.453   0.000   3.693
  196        1.241   2.456   0.000   3.697
  197        1.240   2.446   0.000   3.685
  198        1.241   2.441   0.000   3.682
  199        1.240   2.467   0.000   3.707
  200        1.241   2.446   0.000   3.687
  201        1.240   2.459   0.000   3.699
  202        1.241   2.454   0.000   3.695
  203        1.241   2.447   0.000   3.688
  204        1.243   2.433   0.000   3.676
  205        1.242   2.445   0.000   3.687
  206        1.244   2.460   0.000   3.704
  207        1.240   2.460   0.000   3.700
  208        1.241   2.441   0.000   3.681
  209        1.242   2.435   0.000   3.677
  210        1.242   2.434   0.000   3.676
  211        1.240   2.458   0.000   3.698
  212        1.240   2.442   0.000   3.682
  213        1.240   2.446   0.000   3.686
  214        1.241   2.443   0.000   3.684
  215        1.241   2.446   0.000   3.688
  216        1.240   2.465   0.000   3.704
  217        1.240   2.453   0.000   3.693
  218        1.242   2.430   0.000   3.671
  219        1.241   2.442   0.000   3.683
  220        1.240   2.448   0.000   3.687
  221        1.241   2.434   0.000   3.675
  222        1.241   2.442   0.000   3.683
  223        1.240   2.447   0.000   3.687
  224        1.241   2.425   0.000   3.666
  225        1.240   2.443   0.000   3.684
  226        1.243   2.442   0.000   3.685
  227        1.241   2.433   0.000   3.674
  228        1.241   2.439   0.000   3.680
  229        1.242   2.465   0.000   3.707
  230        1.241   2.441   0.000   3.682
  231        1.240   2.458   0.000   3.698
  232        1.240   2.460   0.000   3.700
  233        1.241   2.457   0.000   3.698
  234        1.239   2.456   0.000   3.696
  235        1.241   2.460   0.000   3.700
  236        1.241   2.446   0.000   3.687
  237        1.241   2.457   0.000   3.698
  238        1.240   2.456   0.000   3.696
  239        1.240   2.453   0.000   3.693
  240        1.242   2.445   0.000   3.687
  241        1.240   2.454   0.000   3.693
  242        1.241   2.434   0.000   3.674
  243        1.241   2.440   0.000   3.681
  244        1.241   2.441   0.000   3.682
  245        1.248   2.422   0.000   3.670
  246        1.240   2.464   0.000   3.704
  247        1.242   2.465   0.000   3.707
  248        1.251   2.404   0.000   3.655
  249        1.240   2.452   0.000   3.692
  250        1.243   2.440   0.000   3.683
  251        1.255   2.378   0.000   3.633
  252        1.240   2.448   0.000   3.688
  253        1.240   2.459   0.000   3.699
  254        1.241   2.448   0.000   3.689
  255        1.240   2.447   0.000   3.687
  256        1.244   2.456   0.000   3.700
  257        1.240   2.458   0.000   3.698
  258        1.240   2.440   0.000   3.681
  259        1.248   2.446   0.000   3.694
  260        1.243   2.436   0.000   3.679
  261        1.241   2.438   0.000   3.679
  262        1.259   2.409   0.000   3.668
  263        1.250   2.428   0.000   3.678
  264        1.240   2.474   0.000   3.714
  265        1.258   2.394   0.000   3.652
  266        1.250   2.457   0.000   3.707
  267        1.240   2.466   0.000   3.706
  268        1.243   2.457   0.000   3.700
  269        1.242   2.456   0.000   3.698
  270        1.241   2.455   0.000   3.696
  271        1.240   2.443   0.000   3.683
  272        1.241   2.446   0.000   3.687
  273        1.240   2.451   0.000   3.691
  274        1.245   2.452   0.000   3.696
  275        1.240   2.448   0.000   3.689
  276        1.240   2.443   0.000   3.683
  277        1.240   2.440   0.000   3.680
  278        1.241   2.444   0.000   3.685
  279        1.241   2.444   0.000   3.685
  280        1.246   2.438   0.000   3.684
  281        1.240   2.448   0.000   3.688
  282        1.240   2.457   0.000   3.697
  283        1.243   2.443   0.000   3.687
  284        1.241   2.438   0.000   3.679
  285        1.240   2.453   0.000   3.693
  286        1.241   2.441   0.000   3.682
  287        1.240   2.453   0.000   3.693
  288        1.240   2.439   0.000   3.679
  289        1.240   2.456   0.000   3.696
  290        1.240   2.458   0.000   3.699
  291        1.239   2.458   0.000   3.698
  292        1.240   2.448   0.000   3.688
  293        1.239   2.467   0.000   3.707
  294        1.241   2.443   0.000   3.684
  295        1.241   2.445   0.000   3.686
  296        1.240   2.454   0.000   3.694
  297        1.240   2.459   0.000   3.699
  298        1.242   2.439   0.000   3.680
  299        1.243   2.419   0.000   3.662
  300        1.240   2.450   0.000   3.690
--------------------------------------------------
tot        337.459 574.467  56.282 968.208



 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      0.1298
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.7995: real time      1.8100
    FORCOR:  cpu time      1.2196: real time      1.2227
    FORHAR:  cpu time      0.0705: real time      0.0707
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.49763004 eV

  energy  without entropy=    -1805.49761275  energy(sigma->0) =    -1805.49762140
 
 d Force = 0.3902683E+00[-0.521E-02, 0.786E+00]  d Energy = 0.3906695E+00-0.401E-03
 d Force = 0.4043812E+01[ 0.247E+01, 0.562E+01]  d Ewald  = 0.4046155E+01-0.234E-02


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


    POTLOK:  cpu time      1.1320: real time      1.1351


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


 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     1.533286    0.576589
  FORCE total and by dimension    9.986810    1.463873
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0627: real time      0.0884
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135939.12 KBytes
  max/ min on nodes  :       7010.37       4299.83

    ORTHCH:  cpu time      0.7170: real time      0.7216
     LOOP+:  cpu time     41.6871: real time     42.0419


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


    POTLOK:  cpu time      0.1736: real time      0.1746
    SETDIJ:  cpu time      1.0080: real time      1.0104
     EDDAV:  cpu time      5.8947: real time      5.9335
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1386: real time      0.1391
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2192: real time      7.2621

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2078145E+01  (-0.5014637E+02)
 number of electron    1200.0000000 magnetization       0.0001378
 augmentation part      -31.9192305 magnetization       0.0004435

  free energy =  -0.180757573884E+04  energy without entropy=  -0.180757573688E+04


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




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


    POTLOK:  cpu time      0.1503: real time      0.1698
    SETDIJ:  cpu time      0.9845: real time      0.9868
    EDDIAG:  cpu time      0.7480: real time      0.7525
  RMM-DIIS:  cpu time      3.4569: real time      3.4803
    ORTHCH:  cpu time      0.1568: real time      0.1578
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6360: real time      5.6872

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6076355E+00  (-0.8704503E+00)
 number of electron    1200.0000000 magnetization       0.0001057
 augmentation part      -31.9009777 magnetization       0.0005122

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0353
  1.0353

  free energy =  -0.180818337438E+04  energy without entropy=  -0.180818337277E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1441
    SETDIJ:  cpu time      0.9937: real time      0.9961
    EDDIAG:  cpu time      0.7855: real time      0.7901
  RMM-DIIS:  cpu time      3.5683: real time      3.5929
    ORTHCH:  cpu time      0.1571: real time      0.1581
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1373: real time      0.1379
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.7891: real time      5.8232

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.1789482E-01  (-0.1089690E+00)
 number of electron    1200.0000000 magnetization       0.0000739
 augmentation part      -31.9106156 magnetization       0.0003471

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2093
  1.2093  1.2093

  free energy =  -0.180820126920E+04  energy without entropy=  -0.180820126599E+04


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




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


    POTLOK:  cpu time      0.1443: real time      0.1451
    SETDIJ:  cpu time      0.9890: real time      0.9914
    EDDIAG:  cpu time      0.7373: real time      0.7417
  RMM-DIIS:  cpu time      3.4477: real time      3.4713
    ORTHCH:  cpu time      0.1698: real time      0.1707
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1362: real time      0.1368
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6286: real time      5.6615

 eigenvalue-minimisations  :  3381
 total energy-change (2. order) : 0.3040458E-01  (-0.1869642E-01)
 number of electron    1200.0000000 magnetization       0.0000421
 augmentation part      -31.9499822 magnetization       0.0002118

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4719
  2.0538  0.9194  1.4424

  free energy =  -0.180817086462E+04  energy without entropy=  -0.180817085535E+04


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




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


    POTLOK:  cpu time      0.1434: real time      0.1443
    SETDIJ:  cpu time      0.9908: real time      0.9932
    EDDIAG:  cpu time      0.7509: real time      0.7555
  RMM-DIIS:  cpu time      3.5547: real time      3.5831
    ORTHCH:  cpu time      0.1696: real time      0.1705
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1704: real time      0.1726
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7844: real time      5.8240

 eigenvalue-minimisations  :  3436
 total energy-change (2. order) : 0.1977910E-02  (-0.6602093E-02)
 number of electron    1200.0000000 magnetization       0.0000286
 augmentation part      -31.9680782 magnetization       0.0001416

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4450
  2.0302  0.8721  1.4388  1.4388

  free energy =  -0.180816888671E+04  energy without entropy=  -0.180816887474E+04


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




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


    POTLOK:  cpu time      0.1623: real time      0.1671
    SETDIJ:  cpu time      0.9861: real time      0.9885
    EDDIAG:  cpu time      0.7358: real time      0.7402
  RMM-DIIS:  cpu time      3.8097: real time      3.8355
    ORTHCH:  cpu time      0.1571: real time      0.1581
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1350: real time      0.1356
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.9903: real time      6.0292

 eigenvalue-minimisations  :  3717
 total energy-change (2. order) :-0.1233720E-02  (-0.1698169E-02)
 number of electron    1200.0000000 magnetization       0.0000192
 augmentation part      -31.9569403 magnetization       0.0000495

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4180
  2.4428  1.4891  1.4891  0.9143  0.7545

  free energy =  -0.180817012043E+04  energy without entropy=  -0.180817010984E+04


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




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


    POTLOK:  cpu time      0.1438: real time      0.1448
    SETDIJ:  cpu time      0.9861: real time      0.9884
    EDDIAG:  cpu time      0.7520: real time      0.7564
  RMM-DIIS:  cpu time      3.4849: real time      3.5147
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.5252: real time      5.5637

 eigenvalue-minimisations  :  3409
 total energy-change (2. order) :-0.1549923E-03  (-0.1975664E-03)
 number of electron    1200.0000000 magnetization       0.0000192
 augmentation part      -31.9569403 magnetization       0.0000495

  free energy =  -0.180817027542E+04  energy without entropy=  -0.180817026414E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.365   0.366   2.733
    2        1.005   1.374   0.369   2.748
    3        1.007   1.398   0.380   2.786
    4        1.014   1.433   0.395   2.843
    5        1.008   1.395   0.378   2.780
    6        1.010   1.416   0.388   2.815
    7        1.007   1.398   0.380   2.786
    8        1.007   1.394   0.377   2.779
    9        1.008   1.399   0.380   2.787
   10        1.004   1.383   0.373   2.761
   11        1.004   1.373   0.368   2.744
   12        1.002   1.364   0.364   2.731
   13        1.006   1.374   0.367   2.747
   14        1.002   1.363   0.363   2.729
   15        1.005   1.383   0.373   2.761
   16        1.007   1.379   0.380   2.766
   17        1.004   1.372   0.367   2.743
   18        1.006   1.387   0.375   2.769
   19        1.019   1.429   0.403   2.850
   20        1.009   1.359   0.365   2.733
   21        1.010   1.413   0.387   2.810
   22        1.005   1.381   0.373   2.759
   23        1.009   1.385   0.372   2.766
   24        1.012   1.418   0.389   2.819
   25        1.015   1.434   0.398   2.846
   26        1.003   1.299   0.343   2.646
   27        1.007   1.385   0.373   2.765
   28        1.007   1.396   0.379   2.782
   29        1.004   1.371   0.368   2.743
   30        1.004   1.381   0.372   2.757
   31        1.016   1.402   0.389   2.808
   32        1.006   1.388   0.375   2.770
   33        1.006   1.386   0.374   2.766
   34        1.017   1.409   0.389   2.815
   35        1.002   1.355   0.361   2.717
   36        1.012   1.416   0.387   2.815
   37        1.052   1.326   0.357   2.735
   38        1.021   1.388   0.376   2.785
   39        1.005   1.386   0.375   2.766
   40        1.023   1.362   0.371   2.756
   41        1.029   1.415   0.391   2.835
   42        1.008   1.397   0.381   2.785
   43        1.015   1.422   0.391   2.828
   44        1.006   1.387   0.374   2.767
   45        1.007   1.395   0.378   2.780
   46        1.005   1.383   0.372   2.760
   47        1.003   1.370   0.367   2.741
   48        1.006   1.392   0.378   2.775
   49        1.012   1.391   0.383   2.785
   50        1.004   1.376   0.370   2.750
   51        1.007   1.392   0.376   2.776
   52        1.012   1.420   0.399   2.831
   53        1.006   1.384   0.373   2.763
   54        1.010   1.413   0.387   2.810
   55        1.033   1.369   0.372   2.773
   56        1.003   1.391   0.385   2.778
   57        1.007   1.393   0.378   2.778
   58        1.001   1.369   0.369   2.739
   59        1.006   1.381   0.371   2.757
   60        1.001   1.361   0.364   2.727
   61        1.001   1.364   0.364   2.729
   62        1.008   1.402   0.381   2.791
   63        1.005   1.389   0.375   2.770
   64        1.011   1.408   0.385   2.804
   65        1.009   1.411   0.384   2.804
   66        1.004   1.376   0.369   2.749
   67        1.005   1.380   0.371   2.755
   68        1.004   1.380   0.373   2.757
   69        1.009   1.407   0.384   2.800
   70        1.007   1.383   0.371   2.760
   71        1.004   1.381   0.372   2.758
   72        1.003   1.371   0.368   2.742
   73        1.004   1.361   0.362   2.727
   74        1.003   1.369   0.367   2.739
   75        1.003   1.374   0.369   2.747
   76        1.000   1.362   0.365   2.728
   77        1.004   1.379   0.371   2.755
   78        1.003   1.372   0.367   2.742
   79        1.003   1.371   0.368   2.741
   80        1.007   1.398   0.380   2.785
   81        1.006   1.385   0.373   2.764
   82        1.005   1.386   0.374   2.765
   83        1.009   1.389   0.374   2.772
   84        1.010   1.415   0.387   2.812
   85        1.008   1.402   0.381   2.791
   86        1.009   1.404   0.383   2.796
   87        1.007   1.394   0.378   2.778
   88        1.004   1.378   0.372   2.754
   89        1.005   1.381   0.372   2.757
   90        1.007   1.394   0.377   2.778
   91        1.009   1.407   0.384   2.800
   92        1.004   1.373   0.369   2.746
   93        1.002   1.363   0.364   2.729
   94        1.011   1.402   0.390   2.803
   95        1.012   1.366   0.373   2.751
   96        1.009   1.403   0.380   2.792
   97        1.012   1.422   0.392   2.826
   98        1.026   1.320   0.395   2.741
   99        1.009   1.413   0.387   2.810
  100        1.004   1.376   0.373   2.753
  101        1.026   1.402   0.383   2.811
  102        1.010   1.417   0.389   2.817
  103        1.006   1.387   0.374   2.767
  104        1.007   1.400   0.382   2.789
  105        1.008   1.397   0.379   2.785
  106        1.006   1.386   0.374   2.765
  107        1.005   1.387   0.376   2.768
  108        1.005   1.386   0.375   2.766
  109        1.017   1.422   0.398   2.838
  110        1.003   1.345   0.360   2.708
  111        1.003   1.371   0.367   2.741
  112        1.004   1.371   0.376   2.752
  113        0.999   1.270   0.340   2.609
  114        1.013   1.420   0.387   2.820
  115        1.002   1.330   0.359   2.691
  116        1.030   1.428   0.424   2.883
  117        1.000   1.373   0.375   2.749
  118        1.007   1.391   0.378   2.775
  119        1.002   1.371   0.368   2.741
  120        1.011   1.414   0.386   2.812
  121        1.006   1.388   0.375   2.769
  122        1.004   1.376   0.369   2.749
  123        1.008   1.391   0.377   2.776
  124        1.004   1.385   0.374   2.763
  125        1.002   1.372   0.369   2.742
  126        1.005   1.384   0.373   2.762
  127        1.009   1.407   0.383   2.799
  128        1.000   1.350   0.361   2.711
  129        1.006   1.387   0.374   2.767
  130        1.007   1.391   0.378   2.776
  131        1.004   1.381   0.374   2.759
  132        1.007   1.393   0.377   2.778
  133        1.006   1.389   0.376   2.772
  134        1.003   1.377   0.372   2.753
  135        1.005   1.387   0.375   2.768
  136        1.003   1.375   0.369   2.747
  137        1.006   1.384   0.373   2.763
  138        1.005   1.385   0.374   2.764
  139        1.006   1.390   0.376   2.772
  140        1.004   1.384   0.374   2.762
  141        1.008   1.399   0.379   2.786
  142        1.000   1.358   0.363   2.721
  143        1.006   1.389   0.375   2.770
  144        1.007   1.394   0.377   2.778
  145        1.005   1.380   0.371   2.755
  146        1.005   1.379   0.370   2.754
  147        1.006   1.388   0.375   2.769
  148        1.004   1.379   0.370   2.753
  149        0.999   1.344   0.355   2.697
  150        1.000   1.361   0.366   2.727
  151        1.239   2.451   0.000   3.691
  152        1.240   2.443   0.000   3.682
  153        1.240   2.441   0.000   3.681
  154        1.240   2.450   0.000   3.689
  155        1.240   2.455   0.000   3.695
  156        1.240   2.452   0.000   3.691
  157        1.240   2.458   0.000   3.698
  158        1.240   2.449   0.000   3.689
  159        1.240   2.452   0.000   3.691
  160        1.240   2.444   0.000   3.685
  161        1.240   2.446   0.000   3.686
  162        1.240   2.456   0.000   3.696
  163        1.239   2.452   0.000   3.692
  164        1.240   2.442   0.000   3.682
  165        1.240   2.446   0.000   3.687
  166        1.241   2.449   0.000   3.690
  167        1.240   2.449   0.000   3.689
  168        1.240   2.445   0.000   3.685
  169        1.241   2.451   0.000   3.692
  170        1.243   2.454   0.000   3.696
  171        1.241   2.451   0.000   3.692
  172        1.240   2.461   0.000   3.700
  173        1.246   2.432   0.000   3.678
  174        1.240   2.462   0.000   3.701
  175        1.240   2.456   0.000   3.696
  176        1.244   2.458   0.000   3.703
  177        1.241   2.444   0.000   3.684
  178        1.241   2.449   0.000   3.690
  179        1.240   2.454   0.000   3.694
  180        1.240   2.444   0.000   3.684
  181        1.240   2.454   0.000   3.694
  182        1.240   2.449   0.000   3.688
  183        1.240   2.444   0.000   3.684
  184        1.241   2.448   0.000   3.688
  185        1.270   2.373   0.000   3.643
  186        1.241   2.434   0.000   3.675
  187        1.244   2.429   0.000   3.673
  188        1.259   2.400   0.000   3.659
  189        1.241   2.472   0.000   3.712
  190        1.241   2.455   0.000   3.696
  191        1.256   2.414   0.000   3.670
  192        1.242   2.477   0.000   3.720
  193        1.240   2.459   0.000   3.698
  194        1.240   2.446   0.000   3.685
  195        1.240   2.449   0.000   3.688
  196        1.240   2.453   0.000   3.693
  197        1.240   2.452   0.000   3.692
  198        1.240   2.443   0.000   3.683
  199        1.240   2.453   0.000   3.693
  200        1.240   2.447   0.000   3.687
  201        1.240   2.451   0.000   3.691
  202        1.240   2.452   0.000   3.693
  203        1.241   2.447   0.000   3.688
  204        1.241   2.448   0.000   3.689
  205        1.241   2.445   0.000   3.687
  206        1.246   2.442   0.000   3.688
  207        1.240   2.455   0.000   3.695
  208        1.240   2.444   0.000   3.684
  209        1.240   2.439   0.000   3.679
  210        1.241   2.442   0.000   3.683
  211        1.239   2.456   0.000   3.695
  212        1.240   2.448   0.000   3.687
  213        1.240   2.452   0.000   3.692
  214        1.240   2.449   0.000   3.689
  215        1.240   2.454   0.000   3.694
  216        1.239   2.465   0.000   3.705
  217        1.240   2.454   0.000   3.694
  218        1.240   2.442   0.000   3.682
  219        1.240   2.443   0.000   3.683
  220        1.240   2.446   0.000   3.685
  221        1.240   2.445   0.000   3.685
  222        1.240   2.443   0.000   3.684
  223        1.240   2.451   0.000   3.691
  224        1.241   2.440   0.000   3.681
  225        1.240   2.449   0.000   3.689
  226        1.243   2.451   0.000   3.694
  227        1.240   2.440   0.000   3.680
  228        1.240   2.442   0.000   3.683
  229        1.242   2.459   0.000   3.701
  230        1.241   2.442   0.000   3.683
  231        1.239   2.456   0.000   3.695
  232        1.240   2.460   0.000   3.700
  233        1.241   2.452   0.000   3.692
  234        1.239   2.464   0.000   3.703
  235        1.239   2.465   0.000   3.704
  236        1.241   2.435   0.000   3.676
  237        1.240   2.454   0.000   3.694
  238        1.240   2.449   0.000   3.689
  239        1.240   2.445   0.000   3.685
  240        1.241   2.445   0.000   3.685
  241        1.239   2.462   0.000   3.701
  242        1.240   2.442   0.000   3.682
  243        1.240   2.447   0.000   3.688
  244        1.243   2.439   0.000   3.682
  245        1.247   2.431   0.000   3.677
  246        1.240   2.460   0.000   3.700
  247        1.243   2.477   0.000   3.720
  248        1.250   2.412   0.000   3.662
  249        1.240   2.454   0.000   3.694
  250        1.243   2.452   0.000   3.695
  251        1.255   2.393   0.000   3.648
  252        1.240   2.448   0.000   3.688
  253        1.240   2.457   0.000   3.697
  254        1.241   2.438   0.000   3.679
  255        1.240   2.450   0.000   3.690
  256        1.243   2.447   0.000   3.690
  257        1.240   2.450   0.000   3.689
  258        1.240   2.448   0.000   3.688
  259        1.250   2.438   0.000   3.688
  260        1.243   2.444   0.000   3.687
  261        1.240   2.444   0.000   3.684
  262        1.256   2.406   0.000   3.662
  263        1.250   2.433   0.000   3.683
  264        1.240   2.465   0.000   3.705
  265        1.259   2.397   0.000   3.655
  266        1.250   2.445   0.000   3.695
  267        1.240   2.461   0.000   3.701
  268        1.244   2.449   0.000   3.693
  269        1.241   2.457   0.000   3.698
  270        1.240   2.465   0.000   3.705
  271        1.240   2.451   0.000   3.691
  272        1.241   2.445   0.000   3.686
  273        1.240   2.448   0.000   3.688
  274        1.243   2.452   0.000   3.695
  275        1.240   2.444   0.000   3.685
  276        1.240   2.445   0.000   3.685
  277        1.239   2.446   0.000   3.685
  278        1.240   2.448   0.000   3.689
  279        1.240   2.454   0.000   3.694
  280        1.246   2.447   0.000   3.692
  281        1.240   2.443   0.000   3.683
  282        1.240   2.451   0.000   3.691
  283        1.244   2.451   0.000   3.695
  284        1.240   2.439   0.000   3.680
  285        1.240   2.452   0.000   3.691
  286        1.241   2.441   0.000   3.682
  287        1.240   2.449   0.000   3.689
  288        1.240   2.451   0.000   3.690
  289        1.240   2.455   0.000   3.695
  290        1.240   2.450   0.000   3.689
  291        1.239   2.453   0.000   3.692
  292        1.240   2.450   0.000   3.690
  293        1.239   2.456   0.000   3.695
  294        1.240   2.447   0.000   3.687
  295        1.240   2.452   0.000   3.692
  296        1.240   2.454   0.000   3.694
  297        1.240   2.454   0.000   3.694
  298        1.241   2.441   0.000   3.682
  299        1.241   2.435   0.000   3.676
  300        1.240   2.461   0.000   3.701
--------------------------------------------------
tot        337.357 574.828  56.329 968.515



 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      0.1314
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8233: real time      1.8344
    FORCOR:  cpu time      1.1984: real time      1.2016
    FORHAR:  cpu time      0.0708: real time      0.0711
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.17027542 eV

  energy  without entropy=    -1808.17026414  energy(sigma->0) =    -1808.17026978
 
 d Force = 0.2656818E+01[ 0.678E+00, 0.464E+01]  d Energy = 0.2672645E+01-0.158E-01
 d Force = 0.1964514E+01[-0.582E+01, 0.975E+01]  d Ewald  = 0.1979469E+01-0.150E-01


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


    POTLOK:  cpu time      1.1470: real time      1.1501


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


 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     1.371787    0.401869
  FORCE total and by dimension    6.960572    1.340517
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -2.672645  1 .order   -2.656818   -4.635615   -0.678022
  (g-gl).g = 0.478E+01      g.g   = 0.481E+01  gl.gl    = 0.184E+02
 g(Force)  = 0.481E+01   g(Stress)= 0.000E+00 ortho     = 0.274E-01
 gamma     =   0.26019
 trial     =   0.96201
 opt step  =   1.12233  (harmonic =   1.12682) maximal distance =0.08034042
 next E    = -1808.226847   (d E  =  -2.72922)


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


    WAVPRE:  cpu time      0.0624: real time      0.0873
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135929.37 KBytes
  max/ min on nodes  :       7008.01       4302.78

    ORTHCH:  cpu time      0.7087: real time      0.7154
     LOOP+:  cpu time     46.8150: real time     47.1595


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


    POTLOK:  cpu time      0.1429: real time      0.1439
    SETDIJ:  cpu time      0.9916: real time      0.9940
     EDDAV:  cpu time      6.7402: real time      6.7881
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1379: real time      0.1385
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.0168: real time      8.0685

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) :-0.4286793E-01  (-0.1400696E+01)
 number of electron    1199.9999989 magnetization       0.0000092
 augmentation part      -31.9487099 magnetization       0.0001728

  free energy =  -0.180821298836E+04  energy without entropy=  -0.180821297953E+04


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




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


    POTLOK:  cpu time      0.1687: real time      0.1698
    SETDIJ:  cpu time      0.9928: real time      0.9952
    EDDIAG:  cpu time      0.7560: real time      0.7605
  RMM-DIIS:  cpu time      3.5371: real time      3.5660
    ORTHCH:  cpu time      0.1641: real time      0.1650
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1408: real time      0.1414
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      5.7646: real time      5.8030

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1613067E-01  (-0.2343648E-01)
 number of electron    1199.9999989 magnetization       0.0000070
 augmentation part      -31.9528719 magnetization       0.0001432

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0580
  1.0580

  free energy =  -0.180822911904E+04  energy without entropy=  -0.180822910935E+04


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




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


    POTLOK:  cpu time      0.1471: real time      0.1481
    SETDIJ:  cpu time      0.9896: real time      0.9919
    EDDIAG:  cpu time      0.7350: real time      0.7395
  RMM-DIIS:  cpu time      3.5440: real time      3.5755
    ORTHCH:  cpu time      0.1583: real time      0.1592
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1358: real time      0.1364
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7147: real time      5.7554

 eigenvalue-minimisations  :  3487
 total energy-change (2. order) :-0.4430456E-03  (-0.3002061E-02)
 number of electron    1199.9999989 magnetization       0.0000045
 augmentation part      -31.9548746 magnetization       0.0000937

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2913
  1.2913  1.2913

  free energy =  -0.180822956208E+04  energy without entropy=  -0.180822955134E+04


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




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


    POTLOK:  cpu time      0.1439: real time      0.1449
    SETDIJ:  cpu time      0.9834: real time      0.9857
    EDDIAG:  cpu time      0.7389: real time      0.7435
  RMM-DIIS:  cpu time      3.4232: real time      3.4515
    ORTHCH:  cpu time      0.1572: real time      0.1581
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1353: real time      0.1358
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.5860: real time      5.6238

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.8095164E-03  (-0.5722835E-03)
 number of electron    1199.9999989 magnetization       0.0000028
 augmentation part      -31.9558679 magnetization       0.0000617

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4393
  2.1738  1.2609  0.8833

  free energy =  -0.180822875257E+04  energy without entropy=  -0.180822874022E+04


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




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


    POTLOK:  cpu time      0.1684: real time      0.1701
    SETDIJ:  cpu time      0.9920: real time      0.9944
    EDDIAG:  cpu time      0.7670: real time      0.7714
  RMM-DIIS:  cpu time      3.4562: real time      3.4816
    ORTHCH:  cpu time      0.1883: real time      0.1893
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.5735: real time      5.6084

 eigenvalue-minimisations  :  3311
 total energy-change (2. order) :-0.7647790E-04  (-0.1659913E-03)
 number of electron    1199.9999989 magnetization       0.0000028
 augmentation part      -31.9558679 magnetization       0.0000617

  free energy =  -0.180822882904E+04  energy without entropy=  -0.180822881627E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.002   1.365   0.365   2.732
    2        1.005   1.372   0.368   2.745
    3        1.007   1.398   0.380   2.785
    4        1.015   1.438   0.397   2.850
    5        1.007   1.392   0.377   2.775
    6        1.010   1.418   0.389   2.817
    7        1.008   1.403   0.383   2.794
    8        1.007   1.395   0.378   2.780
    9        1.008   1.402   0.382   2.792
   10        1.005   1.387   0.375   2.768
   11        1.003   1.369   0.366   2.738
   12        1.002   1.363   0.363   2.728
   13        1.006   1.376   0.369   2.751
   14        1.002   1.364   0.364   2.730
   15        1.004   1.379   0.371   2.754
   16        1.006   1.375   0.378   2.758
   17        1.005   1.376   0.369   2.749
   18        1.007   1.390   0.376   2.772
   19        1.021   1.435   0.407   2.863
   20        1.009   1.360   0.365   2.734
   21        1.010   1.411   0.386   2.807
   22        1.003   1.368   0.367   2.738
   23        1.009   1.389   0.374   2.772
   24        1.011   1.409   0.384   2.804
   25        1.015   1.438   0.400   2.853
   26        1.004   1.299   0.343   2.646
   27        1.006   1.382   0.371   2.759
   28        1.008   1.396   0.380   2.784
   29        1.004   1.370   0.368   2.741
   30        1.004   1.381   0.372   2.758
   31        1.015   1.398   0.387   2.800
   32        1.006   1.388   0.375   2.769
   33        1.007   1.392   0.376   2.775
   34        1.017   1.414   0.392   2.823
   35        1.002   1.356   0.361   2.719
   36        1.011   1.416   0.387   2.814
   37        1.051   1.322   0.355   2.729
   38        1.022   1.389   0.376   2.786
   39        1.005   1.380   0.372   2.757
   40        1.022   1.354   0.367   2.743
   41        1.030   1.419   0.393   2.842
   42        1.007   1.391   0.378   2.777
   43        1.015   1.421   0.390   2.826
   44        1.006   1.385   0.373   2.764
   45        1.008   1.401   0.382   2.791
   46        1.005   1.380   0.371   2.755
   47        1.003   1.369   0.366   2.739
   48        1.006   1.394   0.378   2.778
   49        1.011   1.384   0.380   2.775
   50        1.004   1.376   0.369   2.749
   51        1.007   1.391   0.375   2.773
   52        1.013   1.424   0.401   2.837
   53        1.006   1.383   0.373   2.762
   54        1.011   1.416   0.388   2.814
   55        1.032   1.366   0.371   2.768
   56        1.003   1.392   0.385   2.780
   57        1.007   1.395   0.379   2.781
   58        1.002   1.375   0.372   2.750
   59        1.006   1.383   0.372   2.762
   60        1.001   1.361   0.364   2.726
   61        1.002   1.365   0.364   2.731
   62        1.008   1.402   0.381   2.791
   63        1.006   1.390   0.376   2.771
   64        1.012   1.415   0.388   2.814
   65        1.009   1.412   0.384   2.805
   66        1.004   1.376   0.368   2.749
   67        1.005   1.383   0.373   2.761
   68        1.004   1.379   0.373   2.756
   69        1.009   1.408   0.385   2.801
   70        1.007   1.386   0.372   2.765
   71        1.005   1.383   0.373   2.761
   72        1.002   1.369   0.367   2.738
   73        1.004   1.366   0.364   2.735
   74        1.003   1.371   0.367   2.741
   75        1.003   1.376   0.370   2.750
   76        1.001   1.365   0.366   2.732
   77        1.005   1.383   0.373   2.762
   78        1.004   1.373   0.368   2.745
   79        1.002   1.368   0.366   2.737
   80        1.007   1.397   0.380   2.784
   81        1.005   1.381   0.371   2.758
   82        1.005   1.388   0.375   2.769
   83        1.009   1.383   0.372   2.764
   84        1.010   1.415   0.387   2.812
   85        1.009   1.406   0.382   2.797
   86        1.010   1.411   0.386   2.806
   87        1.007   1.394   0.378   2.779
   88        1.003   1.377   0.372   2.752
   89        1.004   1.377   0.370   2.751
   90        1.008   1.401   0.380   2.789
   91        1.009   1.410   0.385   2.804
   92        1.004   1.373   0.369   2.746
   93        1.002   1.365   0.364   2.732
   94        1.011   1.402   0.389   2.802
   95        1.013   1.369   0.375   2.757
   96        1.009   1.403   0.380   2.793
   97        1.014   1.434   0.398   2.846
   98        1.026   1.318   0.393   2.737
   99        1.009   1.410   0.386   2.805
  100        1.004   1.374   0.371   2.749
  101        1.024   1.396   0.380   2.800
  102        1.010   1.414   0.388   2.812
  103        1.005   1.385   0.374   2.764
  104        1.007   1.400   0.381   2.788
  105        1.008   1.400   0.381   2.789
  106        1.005   1.383   0.372   2.760
  107        1.005   1.387   0.376   2.768
  108        1.005   1.386   0.374   2.766
  109        1.018   1.426   0.400   2.845
  110        1.004   1.354   0.364   2.721
  111        1.004   1.378   0.370   2.752
  112        1.005   1.372   0.377   2.753
  113        0.999   1.271   0.340   2.611
  114        1.013   1.417   0.386   2.815
  115        1.003   1.330   0.359   2.691
  116        1.029   1.417   0.418   2.865
  117        0.999   1.367   0.372   2.738
  118        1.007   1.393   0.379   2.779
  119        1.003   1.376   0.371   2.750
  120        1.011   1.413   0.386   2.810
  121        1.006   1.386   0.374   2.766
  122        1.004   1.378   0.370   2.752
  123        1.008   1.391   0.377   2.775
  124        1.004   1.385   0.374   2.763
  125        1.002   1.374   0.370   2.745
  126        1.005   1.388   0.375   2.768
  127        1.009   1.410   0.385   2.804
  128        1.000   1.355   0.363   2.719
  129        1.006   1.382   0.372   2.759
  130        1.007   1.393   0.379   2.779
  131        1.004   1.380   0.374   2.758
  132        1.006   1.388   0.375   2.769
  133        1.007   1.395   0.379   2.781
  134        1.004   1.380   0.373   2.757
  135        1.005   1.386   0.375   2.766
  136        1.003   1.372   0.368   2.743
  137        1.006   1.386   0.374   2.766
  138        1.005   1.387   0.374   2.767
  139        1.006   1.388   0.375   2.769
  140        1.004   1.382   0.373   2.759
  141        1.008   1.399   0.380   2.786
  142        1.000   1.360   0.363   2.723
  143        1.006   1.387   0.374   2.767
  144        1.007   1.399   0.379   2.786
  145        1.004   1.378   0.370   2.752
  146        1.005   1.383   0.372   2.761
  147        1.006   1.386   0.374   2.766
  148        1.004   1.376   0.369   2.748
  149        1.000   1.350   0.357   2.707
  150        1.001   1.366   0.368   2.734
  151        1.239   2.451   0.000   3.690
  152        1.240   2.443   0.000   3.683
  153        1.240   2.440   0.000   3.680
  154        1.240   2.450   0.000   3.689
  155        1.240   2.454   0.000   3.693
  156        1.240   2.450   0.000   3.689
  157        1.240   2.458   0.000   3.698
  158        1.240   2.446   0.000   3.686
  159        1.240   2.452   0.000   3.691
  160        1.240   2.445   0.000   3.685
  161        1.240   2.448   0.000   3.688
  162        1.240   2.456   0.000   3.696
  163        1.239   2.452   0.000   3.692
  164        1.240   2.442   0.000   3.682
  165        1.240   2.448   0.000   3.688
  166        1.241   2.451   0.000   3.691
  167        1.239   2.450   0.000   3.689
  168        1.240   2.446   0.000   3.686
  169        1.241   2.450   0.000   3.691
  170        1.243   2.453   0.000   3.696
  171        1.241   2.452   0.000   3.692
  172        1.240   2.462   0.000   3.701
  173        1.247   2.431   0.000   3.678
  174        1.240   2.461   0.000   3.700
  175        1.240   2.456   0.000   3.696
  176        1.244   2.457   0.000   3.702
  177        1.241   2.445   0.000   3.685
  178        1.241   2.448   0.000   3.688
  179        1.240   2.453   0.000   3.693
  180        1.240   2.445   0.000   3.685
  181        1.240   2.453   0.000   3.694
  182        1.240   2.449   0.000   3.689
  183        1.240   2.444   0.000   3.684
  184        1.241   2.444   0.000   3.684
  185        1.269   2.374   0.000   3.643
  186        1.241   2.434   0.000   3.675
  187        1.244   2.428   0.000   3.672
  188        1.259   2.402   0.000   3.661
  189        1.241   2.472   0.000   3.713
  190        1.241   2.455   0.000   3.696
  191        1.257   2.413   0.000   3.670
  192        1.242   2.479   0.000   3.721
  193        1.240   2.459   0.000   3.699
  194        1.240   2.446   0.000   3.685
  195        1.240   2.448   0.000   3.687
  196        1.240   2.452   0.000   3.692
  197        1.240   2.454   0.000   3.693
  198        1.240   2.443   0.000   3.683
  199        1.240   2.451   0.000   3.691
  200        1.240   2.447   0.000   3.687
  201        1.240   2.449   0.000   3.689
  202        1.240   2.452   0.000   3.692
  203        1.241   2.447   0.000   3.688
  204        1.241   2.450   0.000   3.691
  205        1.241   2.445   0.000   3.686
  206        1.246   2.439   0.000   3.686
  207        1.240   2.453   0.000   3.694
  208        1.240   2.444   0.000   3.684
  209        1.240   2.439   0.000   3.680
  210        1.241   2.443   0.000   3.684
  211        1.239   2.456   0.000   3.695
  212        1.240   2.448   0.000   3.688
  213        1.240   2.453   0.000   3.692
  214        1.240   2.449   0.000   3.690
  215        1.240   2.456   0.000   3.695
  216        1.239   2.466   0.000   3.705
  217        1.240   2.455   0.000   3.695
  218        1.240   2.444   0.000   3.684
  219        1.240   2.443   0.000   3.683
  220        1.240   2.445   0.000   3.685
  221        1.240   2.447   0.000   3.687
  222        1.240   2.443   0.000   3.684
  223        1.240   2.451   0.000   3.691
  224        1.241   2.442   0.000   3.683
  225        1.240   2.450   0.000   3.689
  226        1.242   2.453   0.000   3.695
  227        1.240   2.441   0.000   3.681
  228        1.240   2.443   0.000   3.683
  229        1.242   2.458   0.000   3.700
  230        1.241   2.442   0.000   3.683
  231        1.239   2.455   0.000   3.695
  232        1.240   2.460   0.000   3.700
  233        1.241   2.451   0.000   3.691
  234        1.239   2.465   0.000   3.704
  235        1.239   2.465   0.000   3.705
  236        1.241   2.433   0.000   3.674
  237        1.240   2.453   0.000   3.693
  238        1.240   2.448   0.000   3.687
  239        1.240   2.444   0.000   3.684
  240        1.240   2.444   0.000   3.685
  241        1.239   2.463   0.000   3.703
  242        1.240   2.443   0.000   3.683
  243        1.240   2.448   0.000   3.689
  244        1.244   2.439   0.000   3.682
  245        1.247   2.432   0.000   3.678
  246        1.240   2.460   0.000   3.699
  247        1.243   2.479   0.000   3.722
  248        1.250   2.413   0.000   3.663
  249        1.240   2.454   0.000   3.694
  250        1.243   2.453   0.000   3.696
  251        1.255   2.396   0.000   3.650
  252        1.240   2.448   0.000   3.688
  253        1.240   2.457   0.000   3.697
  254        1.241   2.436   0.000   3.677
  255        1.240   2.450   0.000   3.690
  256        1.243   2.446   0.000   3.689
  257        1.240   2.448   0.000   3.688
  258        1.240   2.449   0.000   3.689
  259        1.251   2.437   0.000   3.688
  260        1.243   2.446   0.000   3.689
  261        1.240   2.445   0.000   3.684
  262        1.256   2.405   0.000   3.661
  263        1.250   2.434   0.000   3.684
  264        1.240   2.463   0.000   3.703
  265        1.259   2.397   0.000   3.656
  266        1.250   2.444   0.000   3.693
  267        1.240   2.460   0.000   3.700
  268        1.244   2.448   0.000   3.692
  269        1.241   2.457   0.000   3.698
  270        1.240   2.466   0.000   3.706
  271        1.240   2.453   0.000   3.693
  272        1.240   2.445   0.000   3.685
  273        1.240   2.448   0.000   3.688
  274        1.243   2.452   0.000   3.695
  275        1.240   2.444   0.000   3.684
  276        1.240   2.445   0.000   3.685
  277        1.239   2.446   0.000   3.686
  278        1.240   2.449   0.000   3.689
  279        1.240   2.455   0.000   3.695
  280        1.246   2.448   0.000   3.694
  281        1.240   2.442   0.000   3.682
  282        1.240   2.450   0.000   3.690
  283        1.244   2.452   0.000   3.696
  284        1.240   2.439   0.000   3.680
  285        1.240   2.451   0.000   3.691
  286        1.241   2.441   0.000   3.682
  287        1.240   2.448   0.000   3.688
  288        1.240   2.453   0.000   3.692
  289        1.240   2.455   0.000   3.695
  290        1.240   2.448   0.000   3.688
  291        1.239   2.452   0.000   3.692
  292        1.239   2.450   0.000   3.690
  293        1.239   2.454   0.000   3.693
  294        1.240   2.447   0.000   3.687
  295        1.240   2.453   0.000   3.693
  296        1.240   2.454   0.000   3.694
  297        1.240   2.453   0.000   3.693
  298        1.241   2.441   0.000   3.682
  299        1.241   2.437   0.000   3.678
  300        1.240   2.463   0.000   3.703
--------------------------------------------------
tot        337.360 574.898  56.350 968.608



 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      0.1601: real time      0.1609
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8004: real time      1.8108
    FORCOR:  cpu time      1.1826: real time      1.1858
    FORHAR:  cpu time      0.0705: real time      0.0707
    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  =     -1808.22882904 eV

  energy  without entropy=    -1808.22881627  energy(sigma->0) =    -1808.22882266
 
 d Force = 0.5699250E-01[ 0.988E-03, 0.113E+00]  d Energy = 0.5855362E-01-0.156E-02
 d Force =-0.1187294E+01[-0.141E+01,-0.970E+00]  d Ewald  =-0.1187204E+01-0.901E-04


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


    POTLOK:  cpu time      1.1426: real time      1.1457


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


 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     1.637870    0.454572
  FORCE total and by dimension    7.873425    1.614311
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0625: real time      0.0958
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135896.70 KBytes
  max/ min on nodes  :       7015.80       4292.79

    ORTHCH:  cpu time      0.7179: real time      0.7246
     LOOP+:  cpu time     35.8928: real time     36.1685


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


    POTLOK:  cpu time      0.1429: real time      0.1439
    SETDIJ:  cpu time      0.9874: real time      0.9897
     EDDAV:  cpu time      5.9853: real time      6.0238
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1462: real time      0.1468
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2654: real time      7.3079

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1146084E+01  (-0.4851414E+02)
 number of electron    1199.9999967 magnetization       0.0000016
 augmentation part      -31.8824640 magnetization       0.0001919

  free energy =  -0.180937483644E+04  energy without entropy=  -0.180937483329E+04


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




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


    POTLOK:  cpu time      0.1561: real time      0.1594
    SETDIJ:  cpu time      0.9918: real time      0.9947
    EDDIAG:  cpu time      0.7652: real time      0.7702
  RMM-DIIS:  cpu time      3.4447: real time      3.4715
    ORTHCH:  cpu time      0.1600: real time      0.1610
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1365: real time      0.1371
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6581: real time      5.6980

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.6001167E+00  (-0.7897923E+00)
 number of electron    1199.9999967 magnetization       0.0000012
 augmentation part      -31.8571669 magnetization       0.0000342

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

  free energy =  -0.180997495316E+04  energy without entropy=  -0.180997495296E+04


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




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


    POTLOK:  cpu time      0.1439: real time      0.1449
    SETDIJ:  cpu time      0.9817: real time      0.9846
    EDDIAG:  cpu time      0.7357: real time      0.7407
  RMM-DIIS:  cpu time      3.5843: real time      3.6132
    ORTHCH:  cpu time      0.1664: real time      0.1674
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1362: real time      0.1368
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7519: real time      5.7915

 eigenvalue-minimisations  :  3517
 total energy-change (2. order) :-0.4556813E-01  (-0.1060256E+00)
 number of electron    1199.9999967 magnetization       0.0000008
 augmentation part      -31.8578402 magnetization      -0.0000195

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2006
  1.2006  1.2006

  free energy =  -0.181002052130E+04  energy without entropy=  -0.181002052124E+04


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




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


    POTLOK:  cpu time      0.1436: real time      0.1447
    SETDIJ:  cpu time      0.9937: real time      0.9970
    EDDIAG:  cpu time      0.8186: real time      0.8240
  RMM-DIIS:  cpu time      3.5199: real time      3.5472
    ORTHCH:  cpu time      0.1851: real time      0.1897
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1359: real time      0.1366
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8010: real time      5.8433

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2567996E-01  (-0.1556065E-01)
 number of electron    1199.9999967 magnetization       0.0000005
 augmentation part      -31.8938900 magnetization      -0.0000378

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4331
  2.0320  0.9096  1.3577

  free energy =  -0.180999484134E+04  energy without entropy=  -0.180999484130E+04


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




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


    POTLOK:  cpu time      0.1596: real time      0.1619
    SETDIJ:  cpu time      0.9866: real time      0.9894
    EDDIAG:  cpu time      0.7428: real time      0.7479
  RMM-DIIS:  cpu time      3.5297: real time      3.5581
    ORTHCH:  cpu time      0.1572: real time      0.1584
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1370: real time      0.1377
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.7177: real time      5.7582

 eigenvalue-minimisations  :  3452
 total energy-change (2. order) : 0.8627514E-03  (-0.5316033E-02)
 number of electron    1199.9999967 magnetization       0.0000003
 augmentation part      -31.9104538 magnetization      -0.0000148

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4288
  2.0370  0.8738  1.4023  1.4023

  free energy =  -0.180999397859E+04  energy without entropy=  -0.180999397857E+04


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




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


    POTLOK:  cpu time      0.1438: real time      0.1447
    SETDIJ:  cpu time      0.9900: real time      0.9929
    EDDIAG:  cpu time      0.7440: real time      0.7491
  RMM-DIIS:  cpu time      3.8148: real time      3.8460
    ORTHCH:  cpu time      0.1585: real time      0.1595
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1358: real time      0.1364
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      5.9918: real time      6.0336

 eigenvalue-minimisations  :  3719
 total energy-change (2. order) :-0.9445972E-03  (-0.1260365E-02)
 number of electron    1199.9999967 magnetization       0.0000002
 augmentation part      -31.8987467 magnetization       0.0000012

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4097
  2.4208  1.4606  1.4606  0.9111  0.7956

  free energy =  -0.180999492319E+04  energy without entropy=  -0.180999492317E+04


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




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


    POTLOK:  cpu time      0.1658: real time      0.1669
    SETDIJ:  cpu time      0.9963: real time      0.9996
    EDDIAG:  cpu time      0.7553: real time      0.7606
  RMM-DIIS:  cpu time      3.3899: real time      3.4169
    ORTHCH:  cpu time      0.1634: real time      0.1646
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.4715: real time      5.5094

 eigenvalue-minimisations  :  3284
 total energy-change (2. order) :-0.1468565E-03  (-0.1607672E-03)
 number of electron    1199.9999967 magnetization       0.0000002
 augmentation part      -31.8987467 magnetization       0.0000012

  free energy =  -0.180999507004E+04  energy without entropy=  -0.180999507003E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.003   1.371   0.368   2.741
    2        1.004   1.369   0.366   2.739
    3        1.005   1.385   0.374   2.764
    4        1.013   1.424   0.391   2.827
    5        1.004   1.376   0.369   2.749
    6        1.008   1.404   0.382   2.794
    7        1.010   1.414   0.387   2.811
    8        1.005   1.384   0.372   2.761
    9        1.008   1.409   0.385   2.802
   10        1.008   1.404   0.383   2.795
   11        1.002   1.361   0.362   2.725
   12        1.002   1.364   0.364   2.729
   13        1.009   1.396   0.378   2.783
   14        1.004   1.375   0.368   2.748
   15        1.004   1.374   0.369   2.747
   16        1.010   1.387   0.384   2.781
   17        1.006   1.388   0.374   2.768
   18        1.008   1.399   0.380   2.787
   19        1.018   1.429   0.403   2.850
   20        1.008   1.362   0.367   2.737
   21        1.007   1.398   0.380   2.784
   22        1.004   1.375   0.370   2.750
   23        1.012   1.411   0.386   2.809
   24        1.006   1.386   0.374   2.766
   25        1.013   1.428   0.395   2.836
   26        1.004   1.309   0.347   2.660
   27        1.006   1.389   0.375   2.769
   28        1.009   1.400   0.382   2.791
   29        1.002   1.358   0.361   2.721
   30        1.005   1.383   0.372   2.760
   31        1.014   1.397   0.386   2.797
   32        1.006   1.389   0.375   2.770
   33        1.010   1.412   0.386   2.807
   34        1.019   1.419   0.398   2.836
   35        1.002   1.361   0.364   2.727
   36        1.009   1.399   0.379   2.787
   37        1.050   1.354   0.374   2.779
   38        1.022   1.400   0.381   2.803
   39        1.001   1.361   0.363   2.725
   40        1.022   1.344   0.363   2.728
   41        1.029   1.433   0.399   2.861
   42        1.003   1.372   0.370   2.744
   43        1.011   1.402   0.381   2.795
   44        1.006   1.385   0.373   2.765
   45        1.010   1.418   0.389   2.818
   46        1.004   1.374   0.368   2.745
   47        1.003   1.370   0.367   2.739
   48        1.005   1.386   0.374   2.765
   49        1.012   1.383   0.379   2.774
   50        1.004   1.381   0.372   2.756
   51        1.006   1.389   0.375   2.770
   52        1.005   1.394   0.387   2.786
   53        1.006   1.389   0.376   2.770
   54        1.009   1.408   0.384   2.802
   55        1.028   1.379   0.377   2.784
   56        0.999   1.363   0.371   2.733
   57        1.007   1.392   0.378   2.776
   58        1.004   1.391   0.379   2.774
   59        1.007   1.394   0.378   2.779
   60        1.004   1.378   0.371   2.753
   61        1.004   1.379   0.371   2.753
   62        1.005   1.386   0.374   2.766
   63        1.005   1.389   0.375   2.770
   64        1.013   1.424   0.391   2.827
   65        1.007   1.396   0.377   2.780
   66        1.005   1.380   0.370   2.754
   67        1.007   1.396   0.378   2.781
   68        1.004   1.378   0.371   2.752
   69        1.006   1.396   0.378   2.780
   70        1.010   1.406   0.381   2.798
   71        1.004   1.377   0.370   2.751
   72        1.003   1.374   0.369   2.747
   73        1.008   1.390   0.375   2.772
   74        1.006   1.385   0.374   2.765
   75        1.008   1.402   0.382   2.792
   76        1.003   1.377   0.371   2.750
   77        1.006   1.390   0.376   2.771
   78        1.004   1.379   0.370   2.753
   79        1.003   1.377   0.371   2.751
   80        1.006   1.390   0.376   2.773
   81        1.005   1.382   0.372   2.759
   82        1.008   1.403   0.382   2.793
   83        1.005   1.374   0.367   2.746
   84        1.008   1.400   0.380   2.788
   85        1.009   1.414   0.387   2.810
   86        1.010   1.410   0.385   2.806
   87        1.007   1.396   0.378   2.782
   88        1.002   1.367   0.366   2.735
   89        1.002   1.366   0.365   2.733
   90        1.008   1.406   0.383   2.797
   91        1.008   1.406   0.384   2.798
   92        1.004   1.379   0.372   2.755
   93        1.006   1.386   0.374   2.765
   94        1.009   1.394   0.386   2.789
   95        1.011   1.375   0.376   2.761
   96        1.008   1.399   0.379   2.785
   97        1.016   1.447   0.404   2.867
   98        1.030   1.329   0.402   2.761
   99        1.008   1.405   0.383   2.796
  100        1.004   1.376   0.371   2.752
  101        1.021   1.384   0.378   2.782
  102        1.008   1.406   0.384   2.798
  103        1.007   1.395   0.378   2.780
  104        1.005   1.386   0.375   2.766
  105        1.007   1.394   0.378   2.778
  106        1.004   1.373   0.368   2.745
  107        1.004   1.375   0.370   2.748
  108        1.005   1.383   0.372   2.760
  109        1.010   1.388   0.380   2.779
  110        1.010   1.403   0.388   2.801
  111        1.006   1.391   0.375   2.773
  112        1.004   1.368   0.376   2.748
  113        1.004   1.306   0.354   2.664
  114        1.010   1.405   0.381   2.796
  115        1.003   1.325   0.358   2.686
  116        1.033   1.416   0.418   2.867
  117        0.998   1.359   0.367   2.725
  118        1.007   1.396   0.380   2.783
  119        1.005   1.387   0.376   2.767
  120        1.011   1.412   0.386   2.809
  121        1.005   1.385   0.374   2.764
  122        1.005   1.382   0.373   2.759
  123        1.006   1.386   0.374   2.767
  124        1.003   1.375   0.369   2.748
  125        1.004   1.382   0.373   2.758
  126        1.007   1.395   0.378   2.780
  127        1.008   1.401   0.380   2.790
  128        1.004   1.379   0.373   2.756
  129        1.004   1.376   0.369   2.750
  130        1.009   1.405   0.384   2.798
  131        1.004   1.375   0.371   2.750
  132        1.003   1.369   0.366   2.739
  133        1.010   1.414   0.388   2.812
  134        1.004   1.382   0.374   2.761
  135        1.004   1.382   0.372   2.758
  136        1.002   1.367   0.365   2.734
  137        1.008   1.400   0.380   2.788
  138        1.006   1.392   0.377   2.774
  139        1.004   1.379   0.371   2.753
  140        1.003   1.375   0.369   2.747
  141        1.007   1.398   0.379   2.784
  142        1.005   1.386   0.374   2.765
  143        1.005   1.381   0.372   2.758
  144        1.008   1.401   0.380   2.788
  145        1.004   1.374   0.368   2.745
  146        1.009   1.405   0.383   2.797
  147        1.006   1.387   0.375   2.767
  148        1.001   1.360   0.361   2.722
  149        1.004   1.384   0.373   2.762
  150        1.004   1.388   0.377   2.769
  151        1.239   2.447   0.000   3.686
  152        1.240   2.453   0.000   3.693
  153        1.240   2.445   0.000   3.685
  154        1.239   2.454   0.000   3.693
  155        1.240   2.450   0.000   3.690
  156        1.240   2.445   0.000   3.685
  157        1.239   2.455   0.000   3.694
  158        1.240   2.445   0.000   3.685
  159        1.240   2.455   0.000   3.695
  160        1.240   2.448   0.000   3.688
  161        1.239   2.459   0.000   3.698
  162        1.240   2.451   0.000   3.691
  163        1.240   2.451   0.000   3.691
  164        1.239   2.446   0.000   3.686
  165        1.240   2.456   0.000   3.695
  166        1.240   2.457   0.000   3.697
  167        1.239   2.454   0.000   3.693
  168        1.240   2.450   0.000   3.690
  169        1.240   2.454   0.000   3.694
  170        1.242   2.468   0.000   3.710
  171        1.241   2.445   0.000   3.686
  172        1.239   2.462   0.000   3.702
  173        1.245   2.426   0.000   3.671
  174        1.239   2.454   0.000   3.693
  175        1.240   2.452   0.000   3.692
  176        1.243   2.467   0.000   3.710
  177        1.241   2.445   0.000   3.686
  178        1.240   2.448   0.000   3.688
  179        1.239   2.449   0.000   3.689
  180        1.240   2.450   0.000   3.690
  181        1.240   2.451   0.000   3.692
  182        1.239   2.451   0.000   3.690
  183        1.240   2.451   0.000   3.691
  184        1.240   2.444   0.000   3.685
  185        1.263   2.389   0.000   3.651
  186        1.241   2.441   0.000   3.682
  187        1.243   2.430   0.000   3.674
  188        1.259   2.387   0.000   3.646
  189        1.241   2.463   0.000   3.704
  190        1.241   2.448   0.000   3.689
  191        1.256   2.399   0.000   3.655
  192        1.242   2.466   0.000   3.708
  193        1.239   2.456   0.000   3.695
  194        1.240   2.448   0.000   3.688
  195        1.240   2.448   0.000   3.688
  196        1.239   2.449   0.000   3.688
  197        1.239   2.453   0.000   3.693
  198        1.240   2.448   0.000   3.687
  199        1.240   2.451   0.000   3.692
  200        1.239   2.451   0.000   3.691
  201        1.240   2.448   0.000   3.688
  202        1.240   2.450   0.000   3.691
  203        1.241   2.450   0.000   3.691
  204        1.241   2.450   0.000   3.691
  205        1.241   2.442   0.000   3.683
  206        1.246   2.451   0.000   3.697
  207        1.240   2.449   0.000   3.688
  208        1.239   2.453   0.000   3.692
  209        1.240   2.445   0.000   3.685
  210        1.240   2.448   0.000   3.688
  211        1.239   2.447   0.000   3.686
  212        1.239   2.449   0.000   3.689
  213        1.240   2.453   0.000   3.692
  214        1.240   2.454   0.000   3.694
  215        1.239   2.458   0.000   3.697
  216        1.239   2.457   0.000   3.696
  217        1.240   2.455   0.000   3.695
  218        1.240   2.451   0.000   3.691
  219        1.240   2.447   0.000   3.687
  220        1.240   2.448   0.000   3.688
  221        1.239   2.452   0.000   3.691
  222        1.240   2.448   0.000   3.688
  223        1.239   2.457   0.000   3.696
  224        1.240   2.451   0.000   3.690
  225        1.239   2.453   0.000   3.692
  226        1.242   2.449   0.000   3.691
  227        1.240   2.447   0.000   3.687
  228        1.240   2.448   0.000   3.688
  229        1.242   2.453   0.000   3.695
  230        1.240   2.443   0.000   3.683
  231        1.239   2.452   0.000   3.691
  232        1.240   2.457   0.000   3.696
  233        1.240   2.447   0.000   3.687
  234        1.239   2.460   0.000   3.699
  235        1.239   2.470   0.000   3.709
  236        1.241   2.436   0.000   3.677
  237        1.240   2.450   0.000   3.690
  238        1.240   2.445   0.000   3.684
  239        1.240   2.445   0.000   3.685
  240        1.240   2.450   0.000   3.689
  241        1.239   2.456   0.000   3.695
  242        1.240   2.446   0.000   3.686
  243        1.240   2.453   0.000   3.692
  244        1.244   2.448   0.000   3.691
  245        1.245   2.438   0.000   3.683
  246        1.239   2.453   0.000   3.693
  247        1.242   2.459   0.000   3.701
  248        1.249   2.418   0.000   3.667
  249        1.240   2.456   0.000   3.696
  250        1.242   2.452   0.000   3.694
  251        1.254   2.401   0.000   3.654
  252        1.240   2.451   0.000   3.691
  253        1.240   2.455   0.000   3.695
  254        1.241   2.437   0.000   3.677
  255        1.239   2.453   0.000   3.692
  256        1.243   2.447   0.000   3.690
  257        1.240   2.446   0.000   3.685
  258        1.239   2.455   0.000   3.695
  259        1.253   2.420   0.000   3.673
  260        1.243   2.452   0.000   3.695
  261        1.240   2.450   0.000   3.689
  262        1.248   2.437   0.000   3.685
  263        1.249   2.435   0.000   3.684
  264        1.240   2.453   0.000   3.693
  265        1.257   2.401   0.000   3.658
  266        1.250   2.457   0.000   3.707
  267        1.240   2.448   0.000   3.688
  268        1.244   2.453   0.000   3.697
  269        1.240   2.456   0.000   3.696
  270        1.239   2.465   0.000   3.704
  271        1.240   2.453   0.000   3.693
  272        1.240   2.448   0.000   3.688
  273        1.239   2.454   0.000   3.693
  274        1.243   2.449   0.000   3.691
  275        1.240   2.449   0.000   3.688
  276        1.239   2.451   0.000   3.690
  277        1.239   2.455   0.000   3.694
  278        1.240   2.451   0.000   3.691
  279        1.240   2.457   0.000   3.697
  280        1.244   2.457   0.000   3.702
  281        1.240   2.447   0.000   3.687
  282        1.240   2.449   0.000   3.689
  283        1.243   2.456   0.000   3.699
  284        1.240   2.446   0.000   3.686
  285        1.240   2.450   0.000   3.689
  286        1.240   2.450   0.000   3.690
  287        1.240   2.446   0.000   3.686
  288        1.239   2.454   0.000   3.693
  289        1.240   2.461   0.000   3.701
  290        1.240   2.448   0.000   3.688
  291        1.239   2.454   0.000   3.694
  292        1.239   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.692
  294        1.239   2.453   0.000   3.693
  295        1.240   2.458   0.000   3.698
  296        1.240   2.447   0.000   3.687
  297        1.239   2.450   0.000   3.690
  298        1.241   2.447   0.000   3.687
  299        1.240   2.447   0.000   3.687
  300        1.240   2.452   0.000   3.692
--------------------------------------------------
tot        337.291 575.309  56.441 969.041



 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      0.1302: real time      0.1308
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.7966: real time      1.8084
    FORCOR:  cpu time      1.1879: real time      1.1922
    FORHAR:  cpu time      0.0709: real time      0.0712
    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  =     -1809.99507004 eV

  energy  without entropy=    -1809.99507003  energy(sigma->0) =    -1809.99507004
 
 d Force = 0.1753414E+01[ 0.530E+00, 0.298E+01]  d Energy = 0.1766241E+01-0.128E-01
 d Force =-0.6213357E+01[-0.101E+02,-0.230E+01]  d Ewald  =-0.6211391E+01-0.197E-02


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


    POTLOK:  cpu time      1.1405: real time      1.1444


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


 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     1.119207    0.289016
  FORCE total and by dimension    5.005912    1.001617
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -1.766241  1 .order   -1.753414   -2.976470   -0.530359
  (g-gl).g = 0.282E+01      g.g   = 0.299E+01  gl.gl    = 0.481E+01
 g(Force)  = 0.299E+01   g(Stress)= 0.000E+00 ortho     = 0.616E-02
 gamma     =   0.58616
 trial     =   0.99407
 opt step  =   1.20171  (harmonic =   1.20961) maximal distance =0.07350087
 next E    = -1810.050576   (d E  =  -1.82175)


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


    WAVPRE:  cpu time      0.0627: real time      0.0961
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135892.34 KBytes
  max/ min on nodes  :       7016.74       4290.28

    ORTHCH:  cpu time      0.7096: real time      0.7143
     LOOP+:  cpu time     46.8548: real time     47.2016


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


    POTLOK:  cpu time      0.1436: real time      0.1446
    SETDIJ:  cpu time      0.9965: real time      0.9989
     EDDAV:  cpu time      6.5960: real time      6.6430
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1384: real time      0.1391
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.8782: real time      7.9293

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.3224572E-01  (-0.2125712E+01)
 number of electron    1199.9999961 magnetization       0.0000001
 augmentation part      -31.8896222 magnetization       0.0000250

  free energy =  -0.181002716891E+04  energy without entropy=  -0.181002716889E+04


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




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


    POTLOK:  cpu time      0.1720: real time      0.1734
    SETDIJ:  cpu time      0.9831: real time      0.9855
    EDDIAG:  cpu time      0.7680: real time      0.7724
  RMM-DIIS:  cpu time      3.4551: real time      3.4791
    ORTHCH:  cpu time      0.1567: real time      0.1575
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1363: real time      0.1369
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6755: real time      5.7092

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2537232E-01  (-0.3377250E-01)
 number of electron    1199.9999961 magnetization       0.0000001
 augmentation part      -31.8927496 magnetization      -0.0000005

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0225
  1.0225

  free energy =  -0.181005254123E+04  energy without entropy=  -0.181005254122E+04


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




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


    POTLOK:  cpu time      0.1514: real time      0.1523
    SETDIJ:  cpu time      0.9921: real time      0.9945
    EDDIAG:  cpu time      0.7347: real time      0.7393
  RMM-DIIS:  cpu time      3.6928: real time      3.7197
    ORTHCH:  cpu time      0.1572: real time      0.1581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1358: real time      0.1363
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8676: real time      5.9038

 eigenvalue-minimisations  :  3533
 total energy-change (2. order) :-0.2044731E-02  (-0.4691954E-02)
 number of electron    1199.9999961 magnetization       0.0000001
 augmentation part      -31.8937070 magnetization      -0.0000253

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

  free energy =  -0.181005458596E+04  energy without entropy=  -0.181005458595E+04


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




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


    POTLOK:  cpu time      0.1681: real time      0.1691
    SETDIJ:  cpu time      0.9856: real time      0.9881
    EDDIAG:  cpu time      0.7417: real time      0.7461
  RMM-DIIS:  cpu time      3.4283: real time      3.4569
    ORTHCH:  cpu time      0.1566: real time      0.1574
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1359: real time      0.1365
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      5.6205: real time      5.6584

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1105301E-02  (-0.7223383E-03)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8939812 magnetization      -0.0000261

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4271
  2.1432  1.2403  0.8978

  free energy =  -0.181005348066E+04  energy without entropy=  -0.181005348065E+04


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




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


    POTLOK:  cpu time      0.1593: real time      0.1629
    SETDIJ:  cpu time      0.9931: real time      0.9958
    EDDIAG:  cpu time      0.7374: real time      0.7421
  RMM-DIIS:  cpu time      3.5310: real time      3.5567
    ORTHCH:  cpu time      0.1565: real time      0.1574
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1358: real time      0.1366
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7177: real time      5.7560

 eigenvalue-minimisations  :  3471
 total energy-change (2. order) :-0.6584134E-04  (-0.2147413E-03)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8944058 magnetization      -0.0000127

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3472
  2.1872  1.1960  1.1960  0.8098

  free energy =  -0.181005354650E+04  energy without entropy=  -0.181005354649E+04


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




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


    POTLOK:  cpu time      0.1437: real time      0.1446
    SETDIJ:  cpu time      0.9862: real time      0.9888
    EDDIAG:  cpu time      0.7973: real time      0.8027
  RMM-DIIS:  cpu time      2.5552: real time      2.5730
    ORTHCH:  cpu time      0.1559: real time      0.1569
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.6399: real time      4.6676

 eigenvalue-minimisations  :  2281
 total energy-change (2. order) :-0.2749616E-04  (-0.3629008E-04)
 number of electron    1199.9999961 magnetization       0.0000000
 augmentation part      -31.8944058 magnetization      -0.0000127

  free energy =  -0.181005357399E+04  energy without entropy=  -0.181005357399E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.003   1.372   0.368   2.743
    2        1.003   1.369   0.366   2.738
    3        1.005   1.382   0.373   2.760
    4        1.012   1.421   0.389   2.823
    5        1.003   1.372   0.368   2.743
    6        1.007   1.401   0.381   2.789
    7        1.010   1.416   0.388   2.814
    8        1.004   1.381   0.371   2.757
    9        1.009   1.410   0.385   2.804
   10        1.009   1.408   0.384   2.800
   11        1.002   1.359   0.361   2.722
   12        1.002   1.364   0.363   2.729
   13        1.010   1.400   0.380   2.790
   14        1.004   1.378   0.370   2.751
   15        1.004   1.373   0.368   2.745
   16        1.011   1.390   0.386   2.787
   17        1.006   1.390   0.375   2.772
   18        1.008   1.401   0.381   2.790
   19        1.017   1.428   0.403   2.848
   20        1.008   1.362   0.367   2.737
   21        1.007   1.395   0.378   2.780
   22        1.005   1.377   0.371   2.753
   23        1.013   1.416   0.388   2.817
   24        1.005   1.382   0.372   2.759
   25        1.013   1.425   0.394   2.832
   26        1.004   1.311   0.348   2.664
   27        1.006   1.390   0.376   2.772
   28        1.009   1.401   0.382   2.793
   29        1.002   1.356   0.360   2.717
   30        1.005   1.383   0.372   2.760
   31        1.014   1.397   0.386   2.797
   32        1.006   1.389   0.375   2.770
   33        1.010   1.416   0.388   2.814
   34        1.020   1.421   0.399   2.840
   35        1.002   1.363   0.365   2.729
   36        1.009   1.396   0.377   2.782
   37        1.051   1.363   0.380   2.793
   38        1.022   1.403   0.382   2.807
   39        1.001   1.356   0.361   2.719
   40        1.021   1.342   0.362   2.725
   41        1.028   1.436   0.401   2.866
   42        1.002   1.368   0.368   2.738
   43        1.011   1.398   0.379   2.788
   44        1.006   1.385   0.373   2.765
   45        1.010   1.422   0.391   2.824
   46        1.003   1.372   0.367   2.743
   47        1.003   1.370   0.367   2.739
   48        1.005   1.384   0.373   2.762
   49        1.012   1.383   0.379   2.774
   50        1.004   1.382   0.372   2.758
   51        1.006   1.389   0.375   2.769
   52        1.004   1.388   0.384   2.775
   53        1.006   1.390   0.376   2.773
   54        1.009   1.407   0.383   2.800
   55        1.027   1.382   0.379   2.788
   56        0.998   1.358   0.368   2.724
   57        1.006   1.391   0.377   2.775
   58        1.005   1.394   0.380   2.779
   59        1.008   1.397   0.379   2.783
   60        1.004   1.382   0.373   2.759
   61        1.004   1.382   0.372   2.758
   62        1.005   1.383   0.372   2.760
   63        1.005   1.389   0.375   2.770
   64        1.013   1.425   0.392   2.830
   65        1.006   1.392   0.376   2.774
   66        1.005   1.380   0.370   2.756
   67        1.007   1.398   0.380   2.785
   68        1.004   1.378   0.370   2.752
   69        1.006   1.393   0.377   2.776
   70        1.011   1.410   0.383   2.804
   71        1.004   1.376   0.370   2.749
   72        1.004   1.376   0.370   2.749
   73        1.008   1.395   0.377   2.780
   74        1.006   1.388   0.375   2.769
   75        1.009   1.408   0.385   2.801
   76        1.003   1.379   0.372   2.755
   77        1.006   1.391   0.377   2.774
   78        1.004   1.380   0.371   2.755
   79        1.004   1.379   0.372   2.754
   80        1.006   1.389   0.375   2.770
   81        1.005   1.382   0.372   2.760
   82        1.008   1.407   0.384   2.799
   83        1.005   1.372   0.366   2.743
   84        1.007   1.397   0.379   2.783
   85        1.009   1.415   0.388   2.813
   86        1.010   1.410   0.385   2.806
   87        1.008   1.396   0.379   2.782
   88        1.002   1.365   0.364   2.731
   89        1.001   1.364   0.364   2.729
   90        1.008   1.407   0.384   2.799
   91        1.008   1.406   0.383   2.797
   92        1.004   1.380   0.372   2.757
   93        1.006   1.391   0.376   2.773
   94        1.009   1.392   0.385   2.786
   95        1.010   1.376   0.376   2.763
   96        1.008   1.398   0.378   2.784
   97        1.016   1.450   0.406   2.872
   98        1.032   1.333   0.405   2.770
   99        1.008   1.403   0.383   2.794
  100        1.005   1.376   0.371   2.752
  101        1.021   1.383   0.378   2.782
  102        1.008   1.404   0.383   2.795
  103        1.007   1.397   0.379   2.783
  104        1.005   1.383   0.374   2.761
  105        1.006   1.392   0.377   2.776
  106        1.003   1.371   0.367   2.741
  107        1.003   1.372   0.369   2.744
  108        1.005   1.382   0.372   2.759
  109        1.009   1.380   0.376   2.766
  110        1.012   1.413   0.393   2.818
  111        1.007   1.394   0.377   2.778
  112        1.004   1.367   0.376   2.747
  113        1.006   1.313   0.356   2.675
  114        1.009   1.402   0.380   2.792
  115        1.004   1.325   0.358   2.686
  116        1.034   1.416   0.418   2.868
  117        0.998   1.357   0.366   2.722
  118        1.007   1.397   0.380   2.784
  119        1.005   1.389   0.377   2.771
  120        1.011   1.412   0.386   2.808
  121        1.005   1.385   0.373   2.764
  122        1.005   1.383   0.373   2.761
  123        1.006   1.385   0.373   2.765
  124        1.003   1.373   0.368   2.745
  125        1.004   1.383   0.373   2.761
  126        1.007   1.397   0.379   2.782
  127        1.008   1.400   0.380   2.787
  128        1.005   1.384   0.375   2.764
  129        1.004   1.375   0.369   2.748
  130        1.009   1.407   0.385   2.802
  131        1.004   1.374   0.370   2.749
  132        1.002   1.365   0.364   2.732
  133        1.011   1.418   0.390   2.819
  134        1.004   1.383   0.375   2.762
  135        1.004   1.381   0.372   2.757
  136        1.002   1.366   0.365   2.732
  137        1.008   1.403   0.382   2.792
  138        1.006   1.393   0.377   2.776
  139        1.003   1.377   0.370   2.750
  140        1.003   1.373   0.368   2.745
  141        1.007   1.398   0.379   2.784
  142        1.006   1.391   0.377   2.774
  143        1.004   1.380   0.372   2.756
  144        1.008   1.401   0.380   2.789
  145        1.003   1.373   0.367   2.743
  146        1.009   1.410   0.385   2.804
  147        1.005   1.387   0.375   2.767
  148        1.000   1.356   0.360   2.717
  149        1.005   1.391   0.377   2.773
  150        1.005   1.392   0.379   2.776
  151        1.239   2.446   0.000   3.685
  152        1.240   2.455   0.000   3.695
  153        1.240   2.446   0.000   3.686
  154        1.239   2.454   0.000   3.694
  155        1.240   2.449   0.000   3.689
  156        1.240   2.444   0.000   3.684
  157        1.239   2.454   0.000   3.693
  158        1.240   2.445   0.000   3.684
  159        1.240   2.456   0.000   3.695
  160        1.240   2.449   0.000   3.689
  161        1.239   2.461   0.000   3.700
  162        1.240   2.450   0.000   3.690
  163        1.240   2.451   0.000   3.691
  164        1.239   2.447   0.000   3.686
  165        1.240   2.457   0.000   3.697
  166        1.240   2.458   0.000   3.698
  167        1.239   2.455   0.000   3.694
  168        1.240   2.450   0.000   3.690
  169        1.240   2.454   0.000   3.695
  170        1.242   2.471   0.000   3.713
  171        1.241   2.444   0.000   3.684
  172        1.239   2.462   0.000   3.702
  173        1.245   2.425   0.000   3.669
  174        1.239   2.453   0.000   3.692
  175        1.240   2.451   0.000   3.691
  176        1.243   2.469   0.000   3.712
  177        1.241   2.446   0.000   3.686
  178        1.240   2.448   0.000   3.688
  179        1.240   2.449   0.000   3.688
  180        1.240   2.451   0.000   3.691
  181        1.240   2.451   0.000   3.691
  182        1.239   2.451   0.000   3.691
  183        1.240   2.452   0.000   3.692
  184        1.240   2.444   0.000   3.684
  185        1.262   2.391   0.000   3.653
  186        1.241   2.442   0.000   3.683
  187        1.243   2.431   0.000   3.674
  188        1.259   2.384   0.000   3.643
  189        1.241   2.462   0.000   3.702
  190        1.241   2.447   0.000   3.688
  191        1.256   2.396   0.000   3.652
  192        1.242   2.463   0.000   3.705
  193        1.239   2.455   0.000   3.694
  194        1.240   2.449   0.000   3.688
  195        1.240   2.448   0.000   3.688
  196        1.239   2.448   0.000   3.687
  197        1.239   2.453   0.000   3.693
  198        1.240   2.448   0.000   3.688
  199        1.240   2.452   0.000   3.692
  200        1.239   2.452   0.000   3.691
  201        1.240   2.447   0.000   3.687
  202        1.240   2.450   0.000   3.690
  203        1.241   2.450   0.000   3.691
  204        1.240   2.450   0.000   3.690
  205        1.241   2.442   0.000   3.682
  206        1.246   2.453   0.000   3.700
  207        1.240   2.447   0.000   3.687
  208        1.239   2.455   0.000   3.694
  209        1.240   2.446   0.000   3.686
  210        1.240   2.449   0.000   3.689
  211        1.239   2.445   0.000   3.684
  212        1.239   2.450   0.000   3.689
  213        1.240   2.453   0.000   3.692
  214        1.240   2.455   0.000   3.695
  215        1.239   2.458   0.000   3.697
  216        1.239   2.455   0.000   3.694
  217        1.240   2.455   0.000   3.695
  218        1.240   2.453   0.000   3.693
  219        1.240   2.447   0.000   3.687
  220        1.240   2.449   0.000   3.689
  221        1.239   2.453   0.000   3.692
  222        1.240   2.449   0.000   3.689
  223        1.239   2.458   0.000   3.697
  224        1.240   2.452   0.000   3.692
  225        1.239   2.454   0.000   3.693
  226        1.242   2.448   0.000   3.690
  227        1.240   2.448   0.000   3.688
  228        1.240   2.450   0.000   3.689
  229        1.242   2.452   0.000   3.694
  230        1.240   2.443   0.000   3.683
  231        1.239   2.451   0.000   3.691
  232        1.239   2.456   0.000   3.695
  233        1.240   2.446   0.000   3.686
  234        1.239   2.459   0.000   3.698
  235        1.239   2.470   0.000   3.709
  236        1.241   2.437   0.000   3.678
  237        1.239   2.450   0.000   3.689
  238        1.239   2.444   0.000   3.684
  239        1.240   2.445   0.000   3.685
  240        1.240   2.450   0.000   3.690
  241        1.239   2.454   0.000   3.693
  242        1.240   2.447   0.000   3.687
  243        1.240   2.453   0.000   3.693
  244        1.244   2.449   0.000   3.693
  245        1.245   2.439   0.000   3.684
  246        1.239   2.452   0.000   3.691
  247        1.242   2.455   0.000   3.697
  248        1.249   2.419   0.000   3.668
  249        1.240   2.456   0.000   3.696
  250        1.242   2.451   0.000   3.693
  251        1.254   2.402   0.000   3.655
  252        1.240   2.452   0.000   3.692
  253        1.240   2.455   0.000   3.695
  254        1.241   2.437   0.000   3.677
  255        1.239   2.453   0.000   3.692
  256        1.243   2.447   0.000   3.690
  257        1.240   2.445   0.000   3.685
  258        1.239   2.457   0.000   3.696
  259        1.254   2.416   0.000   3.670
  260        1.243   2.453   0.000   3.696
  261        1.240   2.451   0.000   3.690
  262        1.246   2.443   0.000   3.690
  263        1.248   2.435   0.000   3.684
  264        1.240   2.451   0.000   3.691
  265        1.256   2.402   0.000   3.658
  266        1.250   2.460   0.000   3.710
  267        1.240   2.446   0.000   3.686
  268        1.244   2.454   0.000   3.698
  269        1.240   2.456   0.000   3.696
  270        1.239   2.464   0.000   3.703
  271        1.240   2.453   0.000   3.692
  272        1.240   2.449   0.000   3.688
  273        1.239   2.455   0.000   3.694
  274        1.243   2.448   0.000   3.690
  275        1.240   2.450   0.000   3.689
  276        1.239   2.452   0.000   3.691
  277        1.239   2.456   0.000   3.695
  278        1.240   2.451   0.000   3.691
  279        1.240   2.457   0.000   3.697
  280        1.244   2.459   0.000   3.703
  281        1.240   2.448   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.243   2.457   0.000   3.700
  284        1.240   2.447   0.000   3.687
  285        1.240   2.449   0.000   3.689
  286        1.240   2.452   0.000   3.692
  287        1.240   2.446   0.000   3.686
  288        1.239   2.454   0.000   3.693
  289        1.240   2.462   0.000   3.702
  290        1.240   2.448   0.000   3.688
  291        1.239   2.455   0.000   3.694
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.692
  294        1.239   2.455   0.000   3.694
  295        1.240   2.459   0.000   3.699
  296        1.240   2.446   0.000   3.685
  297        1.239   2.450   0.000   3.689
  298        1.241   2.447   0.000   3.688
  299        1.240   2.448   0.000   3.689
  300        1.239   2.450   0.000   3.690
--------------------------------------------------
tot        337.291 575.390  56.466 969.148



 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      0.1318: real time      0.1379
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8560: real time      1.9000
    FORCOR:  cpu time      1.1810: real time      1.1842
    FORHAR:  cpu time      0.0708: real time      0.0710
    MIXING:  cpu time      0.0026: real time      0.0027
    OFIELD:  cpu time      0.0001: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.05357399 eV

  energy  without entropy=    -1810.05357399  energy(sigma->0) =    -1810.05357399
 
 d Force = 0.5710880E-01[ 0.344E-02, 0.111E+00]  d Energy = 0.5850395E-01-0.140E-02
 d Force =-0.2286419E+01[-0.246E+01,-0.212E+01]  d Ewald  =-0.2286396E+01-0.232E-04


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


    POTLOK:  cpu time      1.1422: real time      1.1456


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


 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     1.549445    0.337818
  FORCE total and by dimension    5.851183    1.397125
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0629: real time      0.0692
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135867.11 KBytes
  max/ min on nodes  :       7015.27       4290.69

    ORTHCH:  cpu time      0.7078: real time      0.7124
     LOOP+:  cpu time     40.6513: real time     40.9563


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


    POTLOK:  cpu time      0.1428: real time      0.1438
    SETDIJ:  cpu time      0.9935: real time      0.9960
     EDDAV:  cpu time      5.9364: real time      5.9759
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1368: real time      0.1373
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2132: real time      7.2566

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3254364E+00  (-0.3541449E+02)
 number of electron    1199.9999933 magnetization       0.0000000
 augmentation part      -31.8558814 magnetization       0.0000108

  free energy =  -0.181037898294E+04  energy without entropy=  -0.181037898289E+04


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




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


    POTLOK:  cpu time      0.1436: real time      0.1446
    SETDIJ:  cpu time      0.9892: real time      0.9918
    EDDIAG:  cpu time      0.8164: real time      0.8237
  RMM-DIIS:  cpu time      3.4453: real time      3.4739
    ORTHCH:  cpu time      0.1620: real time      0.1630
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.1366: real time      0.1372
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6971: real time      5.7381

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4461486E+00  (-0.5899836E+00)
 number of electron    1199.9999932 magnetization       0.0000000
 augmentation part      -31.8335273 magnetization      -0.0000465

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

  free energy =  -0.181082513150E+04  energy without entropy=  -0.181082513143E+04


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




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


    POTLOK:  cpu time      0.1653: real time      0.1665
    SETDIJ:  cpu time      0.9875: real time      0.9900
    EDDIAG:  cpu time      0.7421: real time      0.7468
  RMM-DIIS:  cpu time      3.5708: real time      3.5996
    ORTHCH:  cpu time      0.1567: real time      0.1577
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1352: real time      0.1357
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7624: real time      5.8010

 eigenvalue-minimisations  :  3498
 total energy-change (2. order) :-0.2930761E-01  (-0.7839527E-01)
 number of electron    1199.9999932 magnetization       0.0000000
 augmentation part      -31.8383299 magnetization      -0.0001050

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1763
  1.1763  1.1763

  free energy =  -0.181085443911E+04  energy without entropy=  -0.181085443903E+04


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




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


    POTLOK:  cpu time      0.1422: real time      0.1432
    SETDIJ:  cpu time      0.9965: real time      0.9990
    EDDIAG:  cpu time      0.7358: real time      0.7405
  RMM-DIIS:  cpu time      3.5554: real time      3.5855
    ORTHCH:  cpu time      0.1574: real time      0.1583
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1345: real time      0.1351
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7259: real time      5.7655

 eigenvalue-minimisations  :  3406
 total energy-change (2. order) : 0.1826572E-01  (-0.1152538E-01)
 number of electron    1199.9999932 magnetization       0.0000000
 augmentation part      -31.8663541 magnetization      -0.0000704

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4628
  2.0625  0.9175  1.4086

  free energy =  -0.181083617339E+04  energy without entropy=  -0.181083617331E+04


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




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


    POTLOK:  cpu time      0.1449: real time      0.1459
    SETDIJ:  cpu time      1.3426: real time      1.3462
    EDDIAG:  cpu time      0.7596: real time      0.7802
  RMM-DIIS:  cpu time      3.4466: real time      3.4763
    ORTHCH:  cpu time      0.1595: real time      0.1604
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1360: real time      0.1366
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.9940: real time      6.0503

 eigenvalue-minimisations  :  3394
 total energy-change (2. order) : 0.1928291E-02  (-0.4002000E-02)
 number of electron    1199.9999932 magnetization       0.0000000
 augmentation part      -31.8801446 magnetization      -0.0000136

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4443
  1.9913  0.8775  1.4543  1.4543

  free energy =  -0.181083424510E+04  energy without entropy=  -0.181083424503E+04


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




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


    POTLOK:  cpu time      0.1711: real time      0.1727
    SETDIJ:  cpu time      0.9889: real time      0.9912
    EDDIAG:  cpu time      0.7363: real time      0.7406
  RMM-DIIS:  cpu time      3.8482: real time      3.8756
    ORTHCH:  cpu time      0.1879: real time      0.1888
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1351: real time      0.1358
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.0715: real time      6.1086

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) :-0.8872559E-03  (-0.1122783E-02)
 number of electron    1199.9999932 magnetization       0.0000000
 augmentation part      -31.8711499 magnetization      -0.0000028

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4139
  2.3261  1.5446  1.5446  0.9063  0.7479

  free energy =  -0.181083513235E+04  energy without entropy=  -0.181083513229E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1443
    SETDIJ:  cpu time      0.9919: real time      0.9942
    EDDIAG:  cpu time      0.7373: real time      0.7417
  RMM-DIIS:  cpu time      2.9895: real time      3.0094
    ORTHCH:  cpu time      0.1565: real time      0.1574
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.0194: real time      5.0480

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.9131779E-04  (-0.1129506E-03)
 number of electron    1199.9999932 magnetization       0.0000000
 augmentation part      -31.8711499 magnetization      -0.0000028

  free energy =  -0.181083522367E+04  energy without entropy=  -0.181083522361E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.384   0.374   2.763
    2        1.005   1.381   0.371   2.757
    3        1.004   1.377   0.370   2.751
    4        1.010   1.399   0.378   2.787
    5        1.003   1.369   0.366   2.739
    6        1.006   1.390   0.375   2.771
    7        1.009   1.407   0.384   2.799
    8        1.004   1.378   0.370   2.753
    9        1.006   1.392   0.376   2.774
   10        1.010   1.412   0.386   2.808
   11        1.002   1.365   0.364   2.732
   12        1.004   1.378   0.370   2.752
   13        1.009   1.395   0.377   2.781
   14        1.006   1.394   0.377   2.778
   15        1.004   1.382   0.372   2.758
   16        1.012   1.404   0.391   2.807
   17        1.006   1.393   0.377   2.776
   18        1.008   1.403   0.381   2.792
   19        1.014   1.412   0.394   2.819
   20        1.006   1.347   0.361   2.713
   21        1.007   1.395   0.379   2.781
   22        1.008   1.394   0.379   2.781
   23        1.010   1.394   0.377   2.782
   24        1.008   1.401   0.382   2.791
   25        1.011   1.414   0.389   2.814
   26        1.003   1.312   0.348   2.663
   27        1.007   1.400   0.381   2.788
   28        1.007   1.387   0.375   2.769
   29        1.003   1.366   0.364   2.733
   30        1.006   1.389   0.375   2.770
   31        1.012   1.392   0.383   2.787
   32        1.007   1.397   0.379   2.783
   33        1.009   1.407   0.383   2.799
   34        1.016   1.388   0.381   2.785
   35        1.002   1.371   0.369   2.742
   36        1.007   1.384   0.371   2.762
   37        1.034   1.322   0.359   2.715
   38        1.021   1.410   0.386   2.817
   39        1.001   1.355   0.361   2.717
   40        1.023   1.355   0.369   2.747
   41        1.023   1.416   0.391   2.830
   42        1.001   1.359   0.364   2.724
   43        1.010   1.398   0.379   2.788
   44        1.007   1.391   0.376   2.775
   45        1.009   1.408   0.384   2.800
   46        1.004   1.379   0.371   2.753
   47        1.004   1.379   0.371   2.754
   48        1.005   1.385   0.373   2.763
   49        1.013   1.393   0.384   2.790
   50        1.007   1.393   0.378   2.777
   51        1.008   1.402   0.381   2.791
   52        1.012   1.420   0.400   2.832
   53        1.006   1.392   0.377   2.775
   54        1.007   1.393   0.376   2.777
   55        1.029   1.397   0.387   2.813
   56        1.003   1.390   0.384   2.777
   57        1.003   1.366   0.365   2.734
   58        1.004   1.386   0.375   2.766
   59        1.007   1.394   0.378   2.779
   60        1.008   1.405   0.383   2.797
   61        1.007   1.398   0.380   2.784
   62        1.004   1.377   0.370   2.750
   63        1.005   1.388   0.375   2.768
   64        1.011   1.412   0.385   2.807
   65        1.004   1.380   0.371   2.755
   66        1.006   1.395   0.378   2.779
   67        1.008   1.405   0.383   2.797
   68        1.004   1.382   0.372   2.758
   69        1.005   1.385   0.373   2.763
   70        1.013   1.425   0.390   2.828
   71        1.003   1.374   0.369   2.745
   72        1.005   1.387   0.375   2.767
   73        1.009   1.403   0.381   2.793
   74        1.006   1.393   0.378   2.777
   75        1.008   1.406   0.384   2.798
   76        1.005   1.385   0.374   2.765
   77        1.006   1.393   0.377   2.776
   78        1.006   1.394   0.377   2.777
   79        1.005   1.386   0.375   2.766
   80        1.009   1.404   0.383   2.795
   81        1.006   1.387   0.374   2.767
   82        1.007   1.401   0.381   2.789
   83        1.005   1.377   0.369   2.751
   84        1.005   1.382   0.372   2.760
   85        1.007   1.397   0.379   2.783
   86        1.010   1.402   0.381   2.793
   87        1.006   1.389   0.375   2.770
   88        1.002   1.369   0.366   2.737
   89        1.004   1.379   0.371   2.753
   90        1.006   1.392   0.377   2.774
   91        1.005   1.387   0.374   2.766
   92        1.006   1.388   0.375   2.770
   93        1.008   1.406   0.383   2.798
   94        1.012   1.401   0.389   2.801
   95        1.012   1.396   0.387   2.795
   96        1.005   1.383   0.372   2.760
   97        1.009   1.401   0.383   2.792
   98        1.017   1.260   0.369   2.646
   99        1.007   1.397   0.379   2.784
  100        1.006   1.387   0.376   2.769
  101        1.020   1.388   0.379   2.787
  102        1.008   1.406   0.384   2.798
  103        1.007   1.398   0.379   2.785
  104        1.006   1.387   0.375   2.768
  105        1.005   1.380   0.371   2.756
  106        1.004   1.375   0.369   2.748
  107        1.004   1.375   0.369   2.748
  108        1.006   1.391   0.376   2.773
  109        1.008   1.376   0.375   2.759
  110        1.008   1.399   0.387   2.794
  111        1.007   1.397   0.378   2.782
  112        1.005   1.376   0.379   2.761
  113        1.006   1.317   0.357   2.680
  114        1.008   1.398   0.379   2.784
  115        1.001   1.305   0.349   2.655
  116        1.036   1.436   0.427   2.899
  117        0.997   1.354   0.365   2.717
  118        1.006   1.391   0.378   2.776
  119        1.001   1.361   0.364   2.727
  120        1.009   1.405   0.383   2.797
  121        1.004   1.381   0.372   2.757
  122        1.004   1.380   0.372   2.756
  123        1.007   1.394   0.378   2.779
  124        1.003   1.372   0.368   2.743
  125        1.005   1.389   0.376   2.771
  126        1.006   1.388   0.375   2.768
  127        1.006   1.392   0.377   2.775
  128        1.006   1.391   0.377   2.775
  129        1.006   1.390   0.376   2.772
  130        1.008   1.401   0.382   2.790
  131        1.008   1.403   0.384   2.795
  132        1.003   1.372   0.368   2.742
  133        1.009   1.409   0.386   2.804
  134        1.007   1.402   0.383   2.792
  135        1.004   1.381   0.372   2.757
  136        1.004   1.377   0.369   2.750
  137        1.009   1.406   0.383   2.798
  138        1.006   1.391   0.376   2.773
  139        1.005   1.384   0.373   2.762
  140        1.005   1.384   0.373   2.761
  141        1.006   1.389   0.375   2.769
  142        1.007   1.400   0.381   2.788
  143        1.005   1.386   0.374   2.766
  144        1.006   1.391   0.375   2.772
  145        1.005   1.388   0.374   2.767
  146        1.010   1.412   0.385   2.807
  147        1.005   1.384   0.373   2.762
  148        1.003   1.375   0.369   2.747
  149        1.007   1.399   0.380   2.785
  150        1.006   1.394   0.378   2.779
  151        1.239   2.448   0.000   3.687
  152        1.239   2.457   0.000   3.696
  153        1.239   2.452   0.000   3.691
  154        1.239   2.456   0.000   3.695
  155        1.240   2.446   0.000   3.686
  156        1.240   2.450   0.000   3.690
  157        1.239   2.458   0.000   3.697
  158        1.240   2.451   0.000   3.691
  159        1.240   2.454   0.000   3.693
  160        1.239   2.450   0.000   3.690
  161        1.239   2.461   0.000   3.700
  162        1.240   2.448   0.000   3.688
  163        1.239   2.448   0.000   3.687
  164        1.239   2.457   0.000   3.696
  165        1.239   2.455   0.000   3.694
  166        1.240   2.454   0.000   3.695
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.240   2.456   0.000   3.696
  170        1.243   2.456   0.000   3.700
  171        1.241   2.442   0.000   3.683
  172        1.239   2.459   0.000   3.699
  173        1.245   2.440   0.000   3.685
  174        1.240   2.447   0.000   3.686
  175        1.240   2.452   0.000   3.692
  176        1.243   2.453   0.000   3.696
  177        1.241   2.443   0.000   3.684
  178        1.240   2.451   0.000   3.691
  179        1.239   2.449   0.000   3.689
  180        1.240   2.451   0.000   3.690
  181        1.241   2.450   0.000   3.690
  182        1.239   2.454   0.000   3.693
  183        1.240   2.456   0.000   3.696
  184        1.240   2.451   0.000   3.691
  185        1.256   2.416   0.000   3.672
  186        1.240   2.448   0.000   3.688
  187        1.243   2.441   0.000   3.683
  188        1.260   2.388   0.000   3.648
  189        1.241   2.460   0.000   3.701
  190        1.241   2.438   0.000   3.679
  191        1.257   2.403   0.000   3.660
  192        1.243   2.461   0.000   3.703
  193        1.239   2.454   0.000   3.694
  194        1.240   2.446   0.000   3.686
  195        1.240   2.451   0.000   3.691
  196        1.239   2.447   0.000   3.686
  197        1.239   2.448   0.000   3.687
  198        1.239   2.450   0.000   3.689
  199        1.240   2.450   0.000   3.690
  200        1.239   2.459   0.000   3.698
  201        1.240   2.449   0.000   3.689
  202        1.240   2.450   0.000   3.691
  203        1.240   2.449   0.000   3.689
  204        1.240   2.442   0.000   3.682
  205        1.241   2.444   0.000   3.685
  206        1.247   2.448   0.000   3.695
  207        1.240   2.444   0.000   3.684
  208        1.239   2.463   0.000   3.702
  209        1.240   2.449   0.000   3.688
  210        1.239   2.449   0.000   3.689
  211        1.239   2.444   0.000   3.684
  212        1.239   2.449   0.000   3.689
  213        1.239   2.448   0.000   3.688
  214        1.240   2.452   0.000   3.692
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.690
  217        1.240   2.453   0.000   3.693
  218        1.239   2.454   0.000   3.694
  219        1.239   2.452   0.000   3.691
  220        1.239   2.450   0.000   3.690
  221        1.239   2.456   0.000   3.695
  222        1.239   2.451   0.000   3.690
  223        1.239   2.455   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.454   0.000   3.693
  226        1.242   2.446   0.000   3.689
  227        1.239   2.450   0.000   3.689
  228        1.239   2.451   0.000   3.691
  229        1.242   2.456   0.000   3.698
  230        1.240   2.443   0.000   3.683
  231        1.240   2.448   0.000   3.687
  232        1.240   2.456   0.000   3.696
  233        1.240   2.448   0.000   3.688
  234        1.239   2.450   0.000   3.690
  235        1.239   2.466   0.000   3.706
  236        1.241   2.444   0.000   3.685
  237        1.239   2.452   0.000   3.691
  238        1.239   2.453   0.000   3.692
  239        1.240   2.448   0.000   3.688
  240        1.239   2.452   0.000   3.691
  241        1.239   2.450   0.000   3.689
  242        1.240   2.447   0.000   3.686
  243        1.239   2.456   0.000   3.695
  244        1.244   2.442   0.000   3.686
  245        1.244   2.443   0.000   3.687
  246        1.239   2.449   0.000   3.688
  247        1.242   2.458   0.000   3.700
  248        1.250   2.420   0.000   3.670
  249        1.240   2.448   0.000   3.688
  250        1.241   2.447   0.000   3.688
  251        1.254   2.401   0.000   3.655
  252        1.239   2.454   0.000   3.694
  253        1.240   2.454   0.000   3.693
  254        1.241   2.442   0.000   3.682
  255        1.239   2.453   0.000   3.693
  256        1.243   2.449   0.000   3.691
  257        1.240   2.451   0.000   3.690
  258        1.239   2.458   0.000   3.697
  259        1.253   2.415   0.000   3.668
  260        1.242   2.456   0.000   3.698
  261        1.239   2.451   0.000   3.690
  262        1.243   2.441   0.000   3.684
  263        1.246   2.442   0.000   3.688
  264        1.240   2.448   0.000   3.688
  265        1.256   2.408   0.000   3.663
  266        1.251   2.435   0.000   3.686
  267        1.240   2.444   0.000   3.684
  268        1.243   2.455   0.000   3.698
  269        1.240   2.455   0.000   3.696
  270        1.239   2.457   0.000   3.696
  271        1.240   2.453   0.000   3.693
  272        1.239   2.452   0.000   3.692
  273        1.239   2.455   0.000   3.694
  274        1.242   2.449   0.000   3.691
  275        1.239   2.454   0.000   3.693
  276        1.239   2.454   0.000   3.693
  277        1.239   2.453   0.000   3.691
  278        1.239   2.451   0.000   3.691
  279        1.240   2.448   0.000   3.687
  280        1.244   2.458   0.000   3.702
  281        1.239   2.447   0.000   3.686
  282        1.240   2.446   0.000   3.686
  283        1.242   2.463   0.000   3.705
  284        1.239   2.449   0.000   3.688
  285        1.240   2.451   0.000   3.691
  286        1.240   2.456   0.000   3.696
  287        1.240   2.448   0.000   3.687
  288        1.239   2.452   0.000   3.691
  289        1.240   2.458   0.000   3.698
  290        1.240   2.448   0.000   3.688
  291        1.239   2.455   0.000   3.694
  292        1.239   2.463   0.000   3.702
  293        1.239   2.451   0.000   3.690
  294        1.239   2.455   0.000   3.695
  295        1.239   2.460   0.000   3.699
  296        1.239   2.446   0.000   3.685
  297        1.239   2.452   0.000   3.691
  298        1.240   2.453   0.000   3.693
  299        1.240   2.450   0.000   3.690
  300        1.239   2.447   0.000   3.686
--------------------------------------------------
tot        337.246 575.460  56.469 969.175



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4        0.000   0.000  -0.000   0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000  -0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000  -0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000  -0.000   0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38       -0.000  -0.000  -0.000  -0.000
   39        0.000   0.000  -0.000   0.000
   40        0.000   0.000  -0.000   0.000
   41        0.000   0.000  -0.000   0.000
   42       -0.000  -0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48       -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000   0.000  -0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000  -0.000  -0.000
   53       -0.000  -0.000  -0.000  -0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61        0.000   0.000  -0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000
   65       -0.000  -0.000   0.000  -0.000
   66       -0.000  -0.000  -0.000  -0.000
   67       -0.000  -0.000  -0.000  -0.000
   68       -0.000  -0.000  -0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70       -0.000  -0.000  -0.000  -0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000  -0.000   0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000  -0.000   0.000   0.000
   88        0.000   0.000  -0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94       -0.000  -0.000  -0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000  -0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100       -0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104       -0.000  -0.000  -0.000  -0.000
  105       -0.000   0.000  -0.000   0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000  -0.000   0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000  -0.000   0.000   0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000   0.000   0.000
  114        0.000   0.000   0.000   0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000  -0.000  -0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000  -0.000  -0.000
  123        0.000   0.000  -0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000  -0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131       -0.000   0.000  -0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000  -0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000  -0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146       -0.000   0.000   0.000  -0.000
  147       -0.000   0.000  -0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149       -0.000  -0.000   0.000  -0.000
  150       -0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160       -0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000   0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000  -0.000   0.000  -0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000   0.000   0.000   0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195        0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210        0.000  -0.000   0.000  -0.000
  211       -0.000   0.000   0.000   0.000
  212       -0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000  -0.000   0.000  -0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000  -0.000   0.000  -0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234        0.000  -0.000   0.000  -0.000
  235       -0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240        0.000   0.000   0.000   0.000
  241        0.000   0.000   0.000   0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256       -0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267       -0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000  -0.000   0.000  -0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000   0.000   0.000   0.000
  274       -0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000   0.000   0.000   0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285       -0.000  -0.000   0.000  -0.000
  286        0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293       -0.000   0.000   0.000   0.000
  294       -0.000   0.000   0.000   0.000
  295        0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1352: real time      0.1386
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.7927: real time      1.8020
    FORCOR:  cpu time      1.1828: real time      1.1861
    FORHAR:  cpu time      0.0712: real time      0.0714
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.83522367 eV

  energy  without entropy=    -1810.83522361  energy(sigma->0) =    -1810.83522364
 
 d Force = 0.7880630E+00[-0.144E+00, 0.172E+01]  d Energy = 0.7816497E+00 0.641E-02
 d Force =-0.2579292E+01[-0.552E+01, 0.364E+00]  d Ewald  =-0.2587789E+01 0.850E-02


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


    POTLOK:  cpu time      1.1423: real time      1.1459


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


 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     1.263565    0.250345
  FORCE total and by dimension    4.336099    1.229356
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.781650  1 .order   -0.788063   -1.719819    0.143694
  (g-gl).g = 0.163E+01      g.g   = 0.165E+01  gl.gl    = 0.299E+01
 g(Force)  = 0.165E+01   g(Stress)= 0.000E+00 ortho     = 0.166E-01
 gamma     =   0.54603
 trial     =   1.03560
 opt step  =   0.95420  (harmonic =   0.95575) maximal distance =0.05263160
 next E    = -1810.840874   (d E  =  -0.78730)


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


    WAVPRE:  cpu time      0.0637: real time      0.0710
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135862.77 KBytes
  max/ min on nodes  :       7014.53       4289.36

    ORTHCH:  cpu time      0.7111: real time      0.7154
     LOOP+:  cpu time     46.6829: real time     47.0026


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


    POTLOK:  cpu time      0.1435: real time      0.1445
    SETDIJ:  cpu time      0.9873: real time      0.9897
     EDDAV:  cpu time      7.0167: real time      7.0714
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1369: real time      0.1375
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.2883: real time      8.3471

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.2724656E-02  (-0.2187781E+00)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8735707 magnetization       0.0000440

  free energy =  -0.181083785701E+04  energy without entropy=  -0.181083785696E+04


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




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


    POTLOK:  cpu time      0.1438: real time      0.1448
    SETDIJ:  cpu time      0.9867: real time      0.9894
    EDDIAG:  cpu time      0.7515: real time      0.7563
  RMM-DIIS:  cpu time      3.4392: real time      3.4686
    ORTHCH:  cpu time      0.1570: real time      0.1580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1349: real time      0.1355
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6172: real time      5.6565

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2574541E-02  (-0.3428875E-02)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8730721 magnetization       0.0000382

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0225
  1.0225

  free energy =  -0.181084043155E+04  energy without entropy=  -0.181084043150E+04


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




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


    POTLOK:  cpu time      0.1802: real time      0.1823
    SETDIJ:  cpu time      0.9940: real time      0.9965
    EDDIAG:  cpu time      0.7486: real time      0.7531
  RMM-DIIS:  cpu time      3.6271: real time      3.6509
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0244: real time      0.0244
    CHARGE:  cpu time      0.1317: real time      0.1323
    MIXING:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8670: real time      5.9015

 eigenvalue-minimisations  :  3501
 total energy-change (2. order) :-0.1517115E-03  (-0.4476668E-03)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8729477 magnetization       0.0000197

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2222
  1.2222  1.2222

  free energy =  -0.181084058326E+04  energy without entropy=  -0.181084058321E+04


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




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


    POTLOK:  cpu time      0.1679: real time      0.1688
    SETDIJ:  cpu time      0.9882: real time      0.9906
    EDDIAG:  cpu time      0.7931: real time      0.7982
  RMM-DIIS:  cpu time      2.7533: real time      2.7722
    ORTHCH:  cpu time      0.1574: real time      0.1582
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.8615: real time      4.8896

 eigenvalue-minimisations  :  2617
 total energy-change (2. order) : 0.1225073E-03  (-0.7344599E-04)
 number of electron    1199.9999937 magnetization       0.0000000
 augmentation part      -31.8729477 magnetization       0.0000197

  free energy =  -0.181084046075E+04  energy without entropy=  -0.181084046070E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.005   1.384   0.374   2.762
    2        1.004   1.380   0.371   2.755
    3        1.004   1.378   0.370   2.752
    4        1.010   1.401   0.379   2.790
    5        1.003   1.370   0.366   2.739
    6        1.006   1.391   0.376   2.772
    7        1.009   1.408   0.384   2.801
    8        1.004   1.379   0.370   2.753
    9        1.006   1.393   0.377   2.777
   10        1.010   1.412   0.386   2.807
   11        1.002   1.365   0.364   2.731
   12        1.004   1.377   0.369   2.750
   13        1.009   1.395   0.377   2.781
   14        1.006   1.393   0.377   2.776
   15        1.004   1.381   0.372   2.757
   16        1.012   1.403   0.391   2.806
   17        1.006   1.393   0.377   2.776
   18        1.008   1.402   0.381   2.792
   19        1.014   1.413   0.395   2.821
   20        1.006   1.348   0.362   2.715
   21        1.007   1.395   0.379   2.781
   22        1.007   1.392   0.379   2.778
   23        1.010   1.396   0.378   2.784
   24        1.008   1.400   0.381   2.788
   25        1.012   1.415   0.389   2.816
   26        1.003   1.312   0.348   2.663
   27        1.007   1.399   0.380   2.787
   28        1.007   1.388   0.376   2.771
   29        1.002   1.365   0.364   2.732
   30        1.006   1.389   0.375   2.770
   31        1.012   1.392   0.383   2.788
   32        1.007   1.396   0.378   2.782
   33        1.009   1.407   0.383   2.800
   34        1.016   1.390   0.382   2.789
   35        1.002   1.370   0.369   2.741
   36        1.007   1.385   0.372   2.763
   37        1.035   1.324   0.360   2.719
   38        1.021   1.410   0.386   2.816
   39        1.001   1.355   0.361   2.717
   40        1.023   1.354   0.368   2.745
   41        1.024   1.418   0.392   2.833
   42        1.001   1.360   0.364   2.725
   43        1.010   1.398   0.379   2.788
   44        1.007   1.391   0.376   2.774
   45        1.009   1.409   0.385   2.802
   46        1.004   1.378   0.371   2.753
   47        1.004   1.379   0.371   2.753
   48        1.005   1.385   0.373   2.763
   49        1.013   1.392   0.383   2.789
   50        1.006   1.392   0.377   2.776
   51        1.008   1.401   0.381   2.789
   52        1.011   1.417   0.399   2.827
   53        1.006   1.391   0.377   2.775
   54        1.007   1.395   0.377   2.779
   55        1.029   1.396   0.386   2.811
   56        1.002   1.388   0.382   2.772
   57        1.003   1.368   0.366   2.737
   58        1.004   1.387   0.376   2.767
   59        1.007   1.394   0.378   2.779
   60        1.008   1.404   0.382   2.794
   61        1.006   1.396   0.379   2.782
   62        1.004   1.378   0.370   2.751
   63        1.005   1.388   0.375   2.768
   64        1.011   1.413   0.385   2.809
   65        1.004   1.381   0.371   2.756
   66        1.006   1.394   0.377   2.778
   67        1.008   1.405   0.383   2.796
   68        1.004   1.382   0.372   2.758
   69        1.005   1.386   0.373   2.764
   70        1.013   1.424   0.389   2.826
   71        1.003   1.374   0.369   2.746
   72        1.005   1.386   0.374   2.766
   73        1.009   1.402   0.381   2.792
   74        1.006   1.393   0.377   2.776
   75        1.008   1.406   0.384   2.798
   76        1.005   1.385   0.374   2.764
   77        1.006   1.393   0.377   2.776
   78        1.006   1.392   0.377   2.775
   79        1.004   1.386   0.375   2.765
   80        1.008   1.403   0.382   2.793
   81        1.006   1.387   0.374   2.766
   82        1.008   1.401   0.381   2.790
   83        1.005   1.377   0.369   2.750
   84        1.005   1.383   0.373   2.762
   85        1.007   1.399   0.380   2.786
   86        1.010   1.403   0.381   2.794
   87        1.006   1.389   0.375   2.771
   88        1.002   1.368   0.366   2.736
   89        1.003   1.377   0.370   2.751
   90        1.006   1.393   0.377   2.776
   91        1.006   1.388   0.375   2.769
   92        1.006   1.388   0.375   2.769
   93        1.008   1.405   0.382   2.796
   94        1.011   1.400   0.389   2.800
   95        1.012   1.394   0.386   2.793
   96        1.006   1.384   0.372   2.761
   97        1.009   1.404   0.384   2.798
   98        1.018   1.265   0.371   2.654
   99        1.007   1.398   0.380   2.785
  100        1.006   1.386   0.375   2.768
  101        1.020   1.387   0.379   2.787
  102        1.008   1.406   0.383   2.798
  103        1.007   1.398   0.379   2.785
  104        1.006   1.386   0.375   2.767
  105        1.005   1.381   0.372   2.757
  106        1.004   1.375   0.369   2.747
  107        1.004   1.375   0.369   2.748
  108        1.006   1.390   0.376   2.772
  109        1.008   1.376   0.375   2.760
  110        1.009   1.400   0.388   2.796
  111        1.007   1.397   0.378   2.782
  112        1.005   1.375   0.379   2.760
  113        1.006   1.316   0.357   2.680
  114        1.008   1.398   0.379   2.785
  115        1.001   1.307   0.350   2.658
  116        1.036   1.434   0.426   2.896
  117        0.998   1.354   0.365   2.717
  118        1.006   1.391   0.378   2.776
  119        1.002   1.364   0.365   2.731
  120        1.009   1.406   0.383   2.798
  121        1.005   1.382   0.372   2.758
  122        1.004   1.380   0.372   2.756
  123        1.007   1.394   0.377   2.778
  124        1.003   1.372   0.368   2.743
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.769
  127        1.007   1.393   0.377   2.776
  128        1.006   1.390   0.377   2.774
  129        1.006   1.389   0.375   2.770
  130        1.008   1.401   0.382   2.791
  131        1.008   1.400   0.383   2.791
  132        1.003   1.371   0.367   2.741
  133        1.009   1.410   0.386   2.805
  134        1.007   1.401   0.383   2.790
  135        1.004   1.381   0.372   2.757
  136        1.004   1.376   0.369   2.748
  137        1.009   1.406   0.383   2.798
  138        1.006   1.391   0.376   2.774
  139        1.005   1.384   0.373   2.761
  140        1.005   1.383   0.373   2.760
  141        1.006   1.389   0.375   2.770
  142        1.007   1.400   0.380   2.787
  143        1.005   1.386   0.374   2.765
  144        1.006   1.391   0.376   2.773
  145        1.005   1.386   0.373   2.765
  146        1.010   1.412   0.385   2.806
  147        1.005   1.385   0.373   2.763
  148        1.003   1.374   0.368   2.745
  149        1.007   1.398   0.379   2.784
  150        1.006   1.394   0.378   2.779
  151        1.239   2.447   0.000   3.687
  152        1.239   2.457   0.000   3.696
  153        1.239   2.452   0.000   3.691
  154        1.239   2.455   0.000   3.695
  155        1.240   2.446   0.000   3.686
  156        1.240   2.450   0.000   3.689
  157        1.239   2.457   0.000   3.697
  158        1.240   2.450   0.000   3.690
  159        1.240   2.454   0.000   3.694
  160        1.239   2.450   0.000   3.690
  161        1.239   2.461   0.000   3.700
  162        1.240   2.448   0.000   3.688
  163        1.239   2.448   0.000   3.687
  164        1.239   2.456   0.000   3.695
  165        1.239   2.455   0.000   3.694
  166        1.240   2.454   0.000   3.695
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.240   2.456   0.000   3.696
  170        1.243   2.458   0.000   3.701
  171        1.241   2.442   0.000   3.683
  172        1.239   2.459   0.000   3.699
  173        1.245   2.439   0.000   3.684
  174        1.240   2.447   0.000   3.687
  175        1.240   2.452   0.000   3.692
  176        1.243   2.454   0.000   3.697
  177        1.241   2.443   0.000   3.684
  178        1.240   2.451   0.000   3.691
  179        1.239   2.449   0.000   3.688
  180        1.240   2.451   0.000   3.690
  181        1.241   2.450   0.000   3.691
  182        1.239   2.453   0.000   3.693
  183        1.240   2.456   0.000   3.695
  184        1.240   2.450   0.000   3.690
  185        1.256   2.414   0.000   3.670
  186        1.240   2.447   0.000   3.687
  187        1.243   2.440   0.000   3.683
  188        1.259   2.388   0.000   3.647
  189        1.241   2.460   0.000   3.701
  190        1.241   2.439   0.000   3.680
  191        1.256   2.402   0.000   3.659
  192        1.243   2.461   0.000   3.704
  193        1.239   2.454   0.000   3.694
  194        1.240   2.446   0.000   3.686
  195        1.240   2.451   0.000   3.690
  196        1.239   2.447   0.000   3.686
  197        1.239   2.448   0.000   3.688
  198        1.239   2.450   0.000   3.689
  199        1.240   2.450   0.000   3.690
  200        1.239   2.458   0.000   3.697
  201        1.240   2.449   0.000   3.689
  202        1.240   2.450   0.000   3.691
  203        1.240   2.449   0.000   3.689
  204        1.240   2.443   0.000   3.683
  205        1.241   2.444   0.000   3.685
  206        1.247   2.448   0.000   3.695
  207        1.240   2.444   0.000   3.684
  208        1.239   2.463   0.000   3.702
  209        1.240   2.448   0.000   3.688
  210        1.239   2.449   0.000   3.689
  211        1.239   2.444   0.000   3.684
  212        1.239   2.449   0.000   3.689
  213        1.239   2.449   0.000   3.688
  214        1.240   2.452   0.000   3.692
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.690
  217        1.240   2.453   0.000   3.693
  218        1.239   2.454   0.000   3.694
  219        1.239   2.451   0.000   3.691
  220        1.239   2.450   0.000   3.690
  221        1.239   2.456   0.000   3.695
  222        1.239   2.451   0.000   3.690
  223        1.239   2.455   0.000   3.695
  224        1.239   2.455   0.000   3.695
  225        1.239   2.454   0.000   3.693
  226        1.242   2.446   0.000   3.689
  227        1.240   2.450   0.000   3.689
  228        1.240   2.451   0.000   3.690
  229        1.242   2.456   0.000   3.698
  230        1.240   2.443   0.000   3.683
  231        1.240   2.448   0.000   3.688
  232        1.240   2.456   0.000   3.696
  233        1.240   2.448   0.000   3.688
  234        1.239   2.451   0.000   3.690
  235        1.239   2.467   0.000   3.706
  236        1.241   2.443   0.000   3.684
  237        1.239   2.452   0.000   3.691
  238        1.239   2.452   0.000   3.692
  239        1.240   2.448   0.000   3.688
  240        1.239   2.452   0.000   3.691
  241        1.239   2.450   0.000   3.689
  242        1.240   2.447   0.000   3.686
  243        1.239   2.456   0.000   3.695
  244        1.244   2.443   0.000   3.687
  245        1.244   2.442   0.000   3.687
  246        1.239   2.449   0.000   3.689
  247        1.242   2.458   0.000   3.699
  248        1.250   2.420   0.000   3.670
  249        1.240   2.449   0.000   3.689
  250        1.241   2.447   0.000   3.688
  251        1.254   2.401   0.000   3.655
  252        1.239   2.454   0.000   3.693
  253        1.240   2.454   0.000   3.693
  254        1.241   2.441   0.000   3.682
  255        1.239   2.453   0.000   3.693
  256        1.243   2.449   0.000   3.691
  257        1.240   2.450   0.000   3.690
  258        1.239   2.458   0.000   3.697
  259        1.253   2.415   0.000   3.668
  260        1.243   2.455   0.000   3.698
  261        1.239   2.451   0.000   3.690
  262        1.243   2.441   0.000   3.684
  263        1.246   2.442   0.000   3.688
  264        1.240   2.449   0.000   3.688
  265        1.256   2.407   0.000   3.663
  266        1.251   2.436   0.000   3.687
  267        1.240   2.444   0.000   3.684
  268        1.243   2.455   0.000   3.698
  269        1.240   2.455   0.000   3.696
  270        1.239   2.457   0.000   3.697
  271        1.240   2.453   0.000   3.693
  272        1.239   2.452   0.000   3.691
  273        1.239   2.455   0.000   3.694
  274        1.242   2.449   0.000   3.691
  275        1.239   2.453   0.000   3.693
  276        1.239   2.453   0.000   3.693
  277        1.239   2.453   0.000   3.692
  278        1.239   2.451   0.000   3.691
  279        1.240   2.449   0.000   3.688
  280        1.244   2.458   0.000   3.702
  281        1.239   2.447   0.000   3.686
  282        1.240   2.446   0.000   3.686
  283        1.242   2.462   0.000   3.704
  284        1.239   2.449   0.000   3.688
  285        1.240   2.451   0.000   3.690
  286        1.240   2.456   0.000   3.696
  287        1.240   2.448   0.000   3.687
  288        1.239   2.452   0.000   3.691
  289        1.240   2.459   0.000   3.699
  290        1.240   2.448   0.000   3.688
  291        1.239   2.455   0.000   3.694
  292        1.239   2.462   0.000   3.701
  293        1.239   2.451   0.000   3.690
  294        1.239   2.455   0.000   3.695
  295        1.239   2.460   0.000   3.699
  296        1.239   2.446   0.000   3.685
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.450   0.000   3.690
  300        1.239   2.447   0.000   3.687
--------------------------------------------------
tot        337.246 575.450  56.468 969.163



 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
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   77       -0.000   0.000  -0.000  -0.000
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   82       -0.000   0.000  -0.000  -0.000
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   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
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  102       -0.000  -0.000   0.000  -0.000
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  106        0.000  -0.000   0.000   0.000
  107       -0.000  -0.000  -0.000  -0.000
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  111        0.000   0.000  -0.000   0.000
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  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
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  125       -0.000   0.000  -0.000   0.000
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  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000  -0.000  -0.000
  129        0.000   0.000  -0.000   0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000  -0.000   0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000   0.000
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  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
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  159       -0.000  -0.000   0.000  -0.000
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  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
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  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
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  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
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  210       -0.000  -0.000   0.000  -0.000
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  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      0.1309: real time      0.1315
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.7929: real time      1.8096
    FORCOR:  cpu time      1.1914: real time      1.1946
    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  =     -1810.84046075 eV

  energy  without entropy=    -1810.84046070  energy(sigma->0) =    -1810.84046073
 
 d Force = 0.5547341E-02[-0.200E-03, 0.113E-01]  d Energy = 0.5237083E-02 0.310E-03
 d Force = 0.4160457E+00[ 0.398E+00, 0.434E+00]  d Ewald  = 0.4160522E+00-0.645E-05


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


    POTLOK:  cpu time      1.1499: real time      1.1533


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


 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     1.139518    0.230310
  FORCE total and by dimension    3.989078    1.102756
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0607: real time      0.0674
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135843.72 KBytes
  max/ min on nodes  :       7016.63       4293.40

    ORTHCH:  cpu time      0.7139: real time      0.7180
     LOOP+:  cpu time     29.8429: real time     30.0435


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


    POTLOK:  cpu time      0.1451: real time      0.1462
    SETDIJ:  cpu time      0.9861: real time      0.9884
     EDDAV:  cpu time      5.9843: real time      6.0231
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1379: real time      0.1384
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.2580: real time      7.3008

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2421579E+00  (-0.1301767E+02)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.8443053 magnetization      -0.0000750

  free energy =  -0.181108274114E+04  energy without entropy=  -0.181108274112E+04


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




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


    POTLOK:  cpu time      0.1698: real time      0.1708
    SETDIJ:  cpu time      0.9848: real time      0.9874
    EDDIAG:  cpu time      0.7477: real time      0.7524
  RMM-DIIS:  cpu time      3.4921: real time      3.5287
    ORTHCH:  cpu time      0.1575: real time      0.1585
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1365: real time      0.1371
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6922: real time      5.7387

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1574784E+00  (-0.2107278E+00)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.8401420 magnetization      -0.0000577

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0522
  1.0522

  free energy =  -0.181124021959E+04  energy without entropy=  -0.181124021953E+04


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




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


    POTLOK:  cpu time      0.1430: real time      0.1440
    SETDIJ:  cpu time      0.9841: real time      0.9864
    EDDIAG:  cpu time      0.7420: real time      0.7465
  RMM-DIIS:  cpu time      3.5825: real time      3.6110
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1365: real time      0.1370
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7502: real time      5.7878

 eigenvalue-minimisations  :  3506
 total energy-change (2. order) :-0.9855861E-02  (-0.2745891E-01)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.8419839 magnetization      -0.0000616

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2727
  1.2727  1.2727

  free energy =  -0.181125007545E+04  energy without entropy=  -0.181125007539E+04


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




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


    POTLOK:  cpu time      0.1645: real time      0.1664
    SETDIJ:  cpu time      0.9889: real time      0.9912
    EDDIAG:  cpu time      0.7381: real time      0.7425
  RMM-DIIS:  cpu time      4.0098: real time      4.0418
    ORTHCH:  cpu time      0.1573: real time      0.1582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1340: real time      0.1345
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      6.1965: real time      6.2386

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.6706897E-02  (-0.4392935E-02)
 number of electron    1199.9999892 magnetization       0.0000000
 augmentation part      -31.8513580 magnetization      -0.0000489

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4585
  2.1864  0.9128  1.2764

  free energy =  -0.181124336855E+04  energy without entropy=  -0.181124336851E+04


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




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


    POTLOK:  cpu time      0.1440: real time      0.1450
    SETDIJ:  cpu time      0.9980: real time      1.0004
    EDDIAG:  cpu time      0.7419: real time      0.7462
  RMM-DIIS:  cpu time      3.5862: real time      3.6114
    ORTHCH:  cpu time      0.1567: real time      0.1576
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1362: real time      0.1368
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7674: real time      5.8017

 eigenvalue-minimisations  :  3518
 total energy-change (2. order) :-0.2973739E-03  (-0.1366967E-02)
 number of electron    1199.9999892 magnetization      -0.0000000
 augmentation part      -31.8549524 magnetization      -0.0000272

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4652
  2.1675  1.4099  1.4099  0.8733

  free energy =  -0.181124366593E+04  energy without entropy=  -0.181124366588E+04


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




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


    POTLOK:  cpu time      0.1533: real time      0.1581
    SETDIJ:  cpu time      0.9867: real time      0.9890
    EDDIAG:  cpu time      0.7330: real time      0.7373
  RMM-DIIS:  cpu time      3.6504: real time      3.6778
    ORTHCH:  cpu time      0.1831: real time      0.1841
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1348: real time      0.1354
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.8458: real time      5.8862

 eigenvalue-minimisations  :  3463
 total energy-change (2. order) :-0.1970359E-03  (-0.2794566E-03)
 number of electron    1199.9999892 magnetization      -0.0000000
 augmentation part      -31.8516766 magnetization      -0.0000185

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4701
  2.5928  1.6910  1.2422  0.9715  0.8528

  free energy =  -0.181124386296E+04  energy without entropy=  -0.181124386292E+04


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




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


    POTLOK:  cpu time      0.1437: real time      0.1447
    SETDIJ:  cpu time      0.9960: real time      0.9985
    EDDIAG:  cpu time      0.7484: real time      0.7529
  RMM-DIIS:  cpu time      2.4814: real time      2.4982
    ORTHCH:  cpu time      0.1609: real time      0.1618
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5316: real time      4.5572

 eigenvalue-minimisations  :  2279
 total energy-change (2. order) :-0.3394802E-04  (-0.3762460E-04)
 number of electron    1199.9999892 magnetization      -0.0000000
 augmentation part      -31.8516766 magnetization      -0.0000185

  free energy =  -0.181124389691E+04  energy without entropy=  -0.181124389687E+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        1.006   1.388   0.375   2.768
    3        1.004   1.380   0.371   2.755
    4        1.010   1.400   0.379   2.789
    5        1.005   1.382   0.372   2.759
    6        1.005   1.386   0.374   2.765
    7        1.009   1.407   0.384   2.799
    8        1.006   1.389   0.375   2.770
    9        1.005   1.382   0.372   2.759
   10        1.010   1.412   0.386   2.807
   11        1.003   1.375   0.369   2.748
   12        1.006   1.393   0.377   2.776
   13        1.009   1.398   0.378   2.785
   14        1.006   1.394   0.378   2.778
   15        1.004   1.382   0.372   2.759
   16        1.008   1.390   0.384   2.781
   17        1.006   1.388   0.375   2.768
   18        1.008   1.398   0.379   2.785
   19        1.019   1.422   0.400   2.840
   20        1.004   1.339   0.358   2.702
   21        1.007   1.395   0.378   2.781
   22        1.009   1.404   0.384   2.796
   23        1.008   1.376   0.369   2.753
   24        1.008   1.405   0.383   2.796
   25        1.010   1.403   0.383   2.795
   26        1.002   1.313   0.349   2.664
   27        1.008   1.400   0.381   2.788
   28        1.006   1.384   0.373   2.763
   29        1.005   1.382   0.372   2.759
   30        1.006   1.395   0.378   2.779
   31        1.012   1.394   0.384   2.791
   32        1.008   1.400   0.381   2.789
   33        1.007   1.394   0.377   2.778
   34        1.017   1.382   0.379   2.778
   35        1.002   1.376   0.373   2.751
   36        1.007   1.390   0.375   2.772
   37        1.040   1.357   0.376   2.774
   38        1.023   1.421   0.392   2.836
   39        1.003   1.367   0.366   2.736
   40        1.022   1.364   0.373   2.760
   41        1.023   1.411   0.388   2.822
   42        1.000   1.356   0.362   2.719
   43        1.010   1.404   0.382   2.797
   44        1.008   1.399   0.380   2.786
   45        1.006   1.392   0.376   2.775
   46        1.004   1.382   0.373   2.759
   47        1.005   1.389   0.376   2.770
   48        1.005   1.389   0.375   2.769
   49        1.013   1.397   0.386   2.796
   50        1.007   1.398   0.380   2.786
   51        1.008   1.400   0.380   2.788
   52        1.005   1.394   0.386   2.785
   53        1.005   1.382   0.372   2.759
   54        1.006   1.388   0.374   2.769
   55        1.029   1.402   0.389   2.820
   56        1.000   1.370   0.374   2.744
   57        1.003   1.364   0.364   2.731
   58        1.004   1.384   0.374   2.762
   59        1.006   1.389   0.375   2.770
   60        1.009   1.412   0.386   2.808
   61        1.007   1.397   0.379   2.783
   62        1.005   1.383   0.372   2.760
   63        1.005   1.386   0.374   2.764
   64        1.010   1.405   0.382   2.797
   65        1.004   1.381   0.371   2.756
   66        1.007   1.398   0.379   2.784
   67        1.008   1.402   0.382   2.791
   68        1.005   1.387   0.374   2.767
   69        1.004   1.382   0.372   2.758
   70        1.013   1.424   0.389   2.827
   71        1.003   1.376   0.369   2.748
   72        1.006   1.389   0.375   2.770
   73        1.009   1.403   0.381   2.792
   74        1.005   1.386   0.374   2.765
   75        1.006   1.388   0.375   2.769
   76        1.004   1.380   0.371   2.755
   77        1.006   1.394   0.378   2.779
   78        1.007   1.399   0.380   2.785
   79        1.005   1.388   0.376   2.768
   80        1.008   1.404   0.383   2.795
   81        1.006   1.389   0.375   2.770
   82        1.006   1.394   0.378   2.779
   83        1.008   1.393   0.377   2.777
   84        1.005   1.379   0.371   2.754
   85        1.006   1.389   0.375   2.771
   86        1.009   1.401   0.381   2.790
   87        1.005   1.380   0.371   2.756
   88        1.004   1.383   0.372   2.760
   89        1.006   1.396   0.379   2.782
   90        1.004   1.380   0.371   2.755
   91        1.004   1.381   0.371   2.757
   92        1.007   1.395   0.378   2.780
   93        1.008   1.402   0.381   2.791
   94        1.011   1.403   0.390   2.804
   95        1.013   1.403   0.391   2.806
   96        1.004   1.377   0.369   2.751
   97        1.005   1.380   0.373   2.757
   98        1.016   1.267   0.376   2.659
   99        1.007   1.394   0.378   2.779
  100        1.006   1.387   0.376   2.769
  101        1.021   1.393   0.383   2.796
  102        1.008   1.407   0.384   2.800
  103        1.007   1.397   0.379   2.783
  104        1.006   1.388   0.376   2.770
  105        1.004   1.378   0.370   2.753
  106        1.005   1.383   0.373   2.760
  107        1.005   1.382   0.373   2.760
  108        1.008   1.401   0.381   2.789
  109        1.011   1.391   0.383   2.785
  110        1.007   1.384   0.380   2.771
  111        1.007   1.395   0.378   2.780
  112        1.006   1.387   0.385   2.778
  113        1.005   1.322   0.358   2.685
  114        1.007   1.393   0.376   2.776
  115        0.999   1.298   0.346   2.643
  116        1.040   1.453   0.436   2.929
  117        0.998   1.353   0.363   2.715
  118        1.006   1.385   0.375   2.766
  119        1.000   1.349   0.358   2.707
  120        1.008   1.399   0.380   2.787
  121        1.005   1.383   0.373   2.760
  122        1.004   1.376   0.370   2.750
  123        1.006   1.393   0.377   2.777
  124        1.004   1.376   0.369   2.749
  125        1.006   1.389   0.376   2.771
  126        1.005   1.383   0.372   2.760
  127        1.006   1.388   0.375   2.769
  128        1.006   1.387   0.375   2.768
  129        1.006   1.389   0.375   2.770
  130        1.006   1.392   0.378   2.776
  131        1.008   1.408   0.386   2.802
  132        1.004   1.378   0.370   2.752
  133        1.009   1.405   0.384   2.797
  134        1.007   1.406   0.385   2.798
  135        1.005   1.384   0.373   2.762
  136        1.005   1.388   0.374   2.767
  137        1.008   1.402   0.381   2.792
  138        1.005   1.387   0.374   2.766
  139        1.006   1.390   0.376   2.771
  140        1.006   1.391   0.376   2.773
  141        1.005   1.383   0.372   2.760
  142        1.006   1.396   0.378   2.781
  143        1.006   1.392   0.377   2.775
  144        1.006   1.388   0.375   2.768
  145        1.007   1.396   0.378   2.781
  146        1.009   1.405   0.381   2.795
  147        1.005   1.384   0.373   2.761
  148        1.005   1.391   0.376   2.772
  149        1.006   1.394   0.377   2.777
  150        1.005   1.387   0.374   2.766
  151        1.239   2.452   0.000   3.691
  152        1.239   2.456   0.000   3.695
  153        1.239   2.455   0.000   3.694
  154        1.239   2.454   0.000   3.693
  155        1.240   2.447   0.000   3.686
  156        1.240   2.452   0.000   3.691
  157        1.239   2.457   0.000   3.697
  158        1.240   2.453   0.000   3.693
  159        1.240   2.449   0.000   3.689
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.240   2.449   0.000   3.688
  163        1.239   2.449   0.000   3.689
  164        1.239   2.458   0.000   3.697
  165        1.239   2.453   0.000   3.692
  166        1.240   2.450   0.000   3.690
  167        1.239   2.459   0.000   3.698
  168        1.240   2.450   0.000   3.690
  169        1.241   2.453   0.000   3.693
  170        1.243   2.454   0.000   3.697
  171        1.241   2.443   0.000   3.684
  172        1.239   2.458   0.000   3.697
  173        1.245   2.442   0.000   3.687
  174        1.240   2.445   0.000   3.685
  175        1.240   2.455   0.000   3.694
  176        1.243   2.453   0.000   3.696
  177        1.241   2.440   0.000   3.681
  178        1.239   2.451   0.000   3.691
  179        1.239   2.452   0.000   3.692
  180        1.239   2.450   0.000   3.689
  181        1.241   2.449   0.000   3.690
  182        1.239   2.452   0.000   3.691
  183        1.240   2.456   0.000   3.695
  184        1.240   2.451   0.000   3.691
  185        1.254   2.419   0.000   3.673
  186        1.240   2.447   0.000   3.688
  187        1.243   2.439   0.000   3.682
  188        1.259   2.385   0.000   3.644
  189        1.241   2.464   0.000   3.705
  190        1.241   2.436   0.000   3.677
  191        1.256   2.402   0.000   3.658
  192        1.242   2.464   0.000   3.706
  193        1.240   2.454   0.000   3.694
  194        1.240   2.443   0.000   3.683
  195        1.240   2.451   0.000   3.690
  196        1.239   2.449   0.000   3.688
  197        1.239   2.448   0.000   3.688
  198        1.239   2.451   0.000   3.690
  199        1.240   2.447   0.000   3.688
  200        1.239   2.458   0.000   3.697
  201        1.240   2.451   0.000   3.691
  202        1.240   2.450   0.000   3.690
  203        1.240   2.450   0.000   3.690
  204        1.240   2.445   0.000   3.685
  205        1.241   2.442   0.000   3.682
  206        1.246   2.462   0.000   3.708
  207        1.240   2.447   0.000   3.686
  208        1.239   2.461   0.000   3.700
  209        1.240   2.445   0.000   3.685
  210        1.240   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.689
  212        1.239   2.450   0.000   3.690
  213        1.239   2.448   0.000   3.688
  214        1.239   2.450   0.000   3.689
  215        1.239   2.452   0.000   3.691
  216        1.239   2.449   0.000   3.689
  217        1.239   2.452   0.000   3.692
  218        1.239   2.453   0.000   3.693
  219        1.239   2.454   0.000   3.694
  220        1.239   2.453   0.000   3.693
  221        1.239   2.460   0.000   3.699
  222        1.239   2.450   0.000   3.690
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.452   0.000   3.691
  226        1.242   2.451   0.000   3.693
  227        1.239   2.451   0.000   3.691
  228        1.239   2.451   0.000   3.691
  229        1.242   2.457   0.000   3.700
  230        1.240   2.446   0.000   3.686
  231        1.239   2.448   0.000   3.687
  232        1.239   2.456   0.000   3.695
  233        1.240   2.448   0.000   3.688
  234        1.239   2.450   0.000   3.689
  235        1.239   2.458   0.000   3.697
  236        1.240   2.446   0.000   3.686
  237        1.239   2.452   0.000   3.691
  238        1.239   2.455   0.000   3.694
  239        1.239   2.451   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.451   0.000   3.690
  242        1.239   2.448   0.000   3.687
  243        1.239   2.455   0.000   3.694
  244        1.245   2.438   0.000   3.683
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.687
  247        1.242   2.450   0.000   3.691
  248        1.250   2.412   0.000   3.662
  249        1.240   2.447   0.000   3.687
  250        1.241   2.451   0.000   3.692
  251        1.253   2.397   0.000   3.650
  252        1.239   2.457   0.000   3.696
  253        1.239   2.453   0.000   3.692
  254        1.240   2.446   0.000   3.686
  255        1.239   2.451   0.000   3.690
  256        1.242   2.450   0.000   3.692
  257        1.239   2.455   0.000   3.694
  258        1.239   2.454   0.000   3.693
  259        1.251   2.424   0.000   3.675
  260        1.242   2.453   0.000   3.695
  261        1.239   2.450   0.000   3.689
  262        1.241   2.450   0.000   3.691
  263        1.246   2.444   0.000   3.689
  264        1.240   2.450   0.000   3.690
  265        1.255   2.410   0.000   3.665
  266        1.249   2.451   0.000   3.700
  267        1.240   2.447   0.000   3.687
  268        1.243   2.451   0.000   3.694
  269        1.240   2.452   0.000   3.693
  270        1.239   2.455   0.000   3.695
  271        1.240   2.455   0.000   3.695
  272        1.239   2.452   0.000   3.692
  273        1.239   2.453   0.000   3.692
  274        1.242   2.452   0.000   3.695
  275        1.239   2.454   0.000   3.693
  276        1.239   2.454   0.000   3.693
  277        1.239   2.454   0.000   3.693
  278        1.239   2.451   0.000   3.691
  279        1.240   2.447   0.000   3.687
  280        1.244   2.463   0.000   3.707
  281        1.239   2.449   0.000   3.689
  282        1.240   2.443   0.000   3.683
  283        1.242   2.462   0.000   3.703
  284        1.239   2.450   0.000   3.689
  285        1.240   2.450   0.000   3.690
  286        1.240   2.456   0.000   3.696
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.240   2.454   0.000   3.694
  290        1.240   2.449   0.000   3.688
  291        1.239   2.451   0.000   3.691
  292        1.239   2.462   0.000   3.701
  293        1.239   2.449   0.000   3.688
  294        1.239   2.452   0.000   3.692
  295        1.239   2.459   0.000   3.698
  296        1.239   2.449   0.000   3.689
  297        1.239   2.453   0.000   3.692
  298        1.240   2.454   0.000   3.694
  299        1.240   2.451   0.000   3.690
  300        1.239   2.453   0.000   3.692
--------------------------------------------------
tot        337.219 575.572  56.500 969.291



 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      0.0571: real time      0.0573
    FORNL :  cpu time      1.8002: real time      1.8111
    FORCOR:  cpu time      1.1839: real time      1.1871
    FORHAR:  cpu time      0.0701: real time      0.0704
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.24389691 eV

  energy  without entropy=    -1811.24389687  energy(sigma->0) =    -1811.24389689
 
 d Force = 0.4016100E+00[ 0.195E-01, 0.784E+00]  d Energy = 0.4034362E+00-0.183E-02
 d Force =-0.3320954E+01[-0.461E+01,-0.203E+01]  d Ewald  =-0.3322817E+01 0.186E-02


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


    POTLOK:  cpu time      1.1447: real time      1.1482


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


 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     0.690677    0.159026
  FORCE total and by dimension    2.754410    0.656666
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.403436  1 .order   -0.401610   -0.783685   -0.019535
  (g-gl).g = 0.777E+00      g.g   = 0.768E+00  gl.gl    = 0.165E+01
 g(Force)  = 0.768E+00   g(Stress)= 0.000E+00 ortho     = 0.246E-02
 gamma     =   0.47071
 trial     =   1.01932
 opt step  =   1.04500  (harmonic =   1.04538) maximal distance =0.03786474
 next E    = -1811.244143   (d E  =  -0.40368)


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


    WAVPRE:  cpu time      0.0679: real time      0.0749
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135843.59 KBytes
  max/ min on nodes  :       7016.82       4293.89

    ORTHCH:  cpu time      0.7094: real time      0.7135
     LOOP+:  cpu time     46.2475: real time     46.5523


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


    POTLOK:  cpu time      0.1439: real time      0.1450
    SETDIJ:  cpu time      0.9871: real time      0.9895
     EDDAV:  cpu time      7.2391: real time      7.2866
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1376: real time      0.1381
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.5116: real time      8.5631

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) :-0.2521112E-03  (-0.8394401E-02)
 number of electron    1199.9999891 magnetization      -0.0000000
 augmentation part      -31.8515382 magnetization      -0.0000038

  free energy =  -0.181124411508E+04  energy without entropy=  -0.181124411503E+04


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




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


    POTLOK:  cpu time      0.1455: real time      0.1465
    SETDIJ:  cpu time      0.9865: real time      0.9890
    EDDIAG:  cpu time      0.7492: real time      0.7536
  RMM-DIIS:  cpu time      3.3034: real time      3.3256
    ORTHCH:  cpu time      0.1560: real time      0.1569
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      5.3424: real time      5.3733

 eigenvalue-minimisations  :  3199
 total energy-change (2. order) :-0.1132583E-03  (-0.1490947E-03)
 number of electron    1199.9999891 magnetization      -0.0000000
 augmentation part      -31.8515382 magnetization      -0.0000038

  free energy =  -0.181124422833E+04  energy without entropy=  -0.181124422829E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.391   0.377   2.774
    2        1.006   1.388   0.375   2.769
    3        1.004   1.380   0.371   2.755
    4        1.010   1.400   0.379   2.789
    5        1.005   1.383   0.372   2.760
    6        1.005   1.386   0.373   2.765
    7        1.009   1.407   0.384   2.799
    8        1.006   1.389   0.375   2.770
    9        1.005   1.382   0.372   2.758
   10        1.010   1.412   0.386   2.807
   11        1.003   1.376   0.369   2.748
   12        1.006   1.393   0.377   2.776
   13        1.009   1.398   0.378   2.785
   14        1.006   1.394   0.378   2.778
   15        1.004   1.382   0.372   2.759
   16        1.008   1.389   0.383   2.781
   17        1.005   1.387   0.374   2.767
   18        1.008   1.398   0.379   2.785
   19        1.019   1.422   0.400   2.841
   20        1.004   1.339   0.358   2.702
   21        1.007   1.395   0.378   2.781
   22        1.009   1.404   0.384   2.797
   23        1.008   1.376   0.368   2.752
   24        1.008   1.405   0.383   2.796
   25        1.010   1.402   0.383   2.795
   26        1.002   1.313   0.349   2.664
   27        1.008   1.400   0.381   2.789
   28        1.006   1.383   0.373   2.762
   29        1.005   1.383   0.372   2.760
   30        1.007   1.395   0.378   2.780
   31        1.012   1.394   0.384   2.791
   32        1.008   1.400   0.381   2.789
   33        1.007   1.394   0.377   2.777
   34        1.017   1.381   0.379   2.778
   35        1.002   1.376   0.373   2.751
   36        1.007   1.390   0.375   2.772
   37        1.041   1.358   0.377   2.776
   38        1.023   1.421   0.392   2.836
   39        1.003   1.367   0.366   2.736
   40        1.022   1.365   0.373   2.760
   41        1.023   1.411   0.388   2.822
   42        1.000   1.356   0.362   2.719
   43        1.010   1.404   0.382   2.797
   44        1.008   1.399   0.380   2.787
   45        1.006   1.391   0.376   2.774
   46        1.004   1.382   0.373   2.759
   47        1.005   1.390   0.376   2.771
   48        1.005   1.389   0.375   2.769
   49        1.013   1.397   0.386   2.796
   50        1.007   1.399   0.380   2.786
   51        1.008   1.400   0.380   2.788
   52        1.004   1.394   0.386   2.784
   53        1.005   1.381   0.372   2.758
   54        1.006   1.388   0.374   2.768
   55        1.029   1.402   0.389   2.820
   56        1.000   1.370   0.374   2.743
   57        1.003   1.364   0.364   2.730
   58        1.004   1.384   0.374   2.762
   59        1.006   1.389   0.375   2.769
   60        1.010   1.412   0.386   2.808
   61        1.007   1.397   0.379   2.783
   62        1.005   1.383   0.372   2.760
   63        1.005   1.386   0.374   2.764
   64        1.010   1.405   0.381   2.796
   65        1.004   1.381   0.371   2.756
   66        1.007   1.398   0.379   2.784
   67        1.008   1.402   0.382   2.791
   68        1.005   1.387   0.374   2.767
   69        1.004   1.382   0.372   2.758
   70        1.013   1.424   0.389   2.827
   71        1.003   1.376   0.369   2.748
   72        1.006   1.389   0.375   2.770
   73        1.009   1.403   0.381   2.792
   74        1.005   1.386   0.374   2.765
   75        1.006   1.388   0.375   2.768
   76        1.004   1.380   0.371   2.755
   77        1.006   1.394   0.378   2.779
   78        1.007   1.399   0.380   2.785
   79        1.005   1.388   0.376   2.769
   80        1.008   1.404   0.383   2.795
   81        1.006   1.389   0.375   2.771
   82        1.006   1.394   0.378   2.779
   83        1.008   1.394   0.377   2.778
   84        1.005   1.379   0.371   2.754
   85        1.006   1.389   0.375   2.770
   86        1.009   1.401   0.381   2.790
   87        1.005   1.380   0.371   2.756
   88        1.005   1.384   0.373   2.761
   89        1.007   1.397   0.379   2.782
   90        1.004   1.379   0.371   2.754
   91        1.004   1.381   0.371   2.756
   92        1.007   1.395   0.378   2.780
   93        1.008   1.402   0.381   2.791
   94        1.011   1.403   0.390   2.804
   95        1.013   1.403   0.391   2.806
   96        1.004   1.377   0.369   2.750
   97        1.005   1.379   0.372   2.756
   98        1.016   1.267   0.376   2.659
   99        1.007   1.394   0.378   2.779
  100        1.006   1.387   0.376   2.769
  101        1.021   1.393   0.383   2.797
  102        1.008   1.407   0.384   2.800
  103        1.007   1.397   0.379   2.783
  104        1.006   1.388   0.376   2.770
  105        1.004   1.378   0.370   2.752
  106        1.005   1.383   0.373   2.760
  107        1.005   1.382   0.373   2.760
  108        1.008   1.401   0.381   2.789
  109        1.011   1.391   0.383   2.786
  110        1.007   1.383   0.380   2.770
  111        1.007   1.395   0.378   2.780
  112        1.006   1.387   0.385   2.779
  113        1.005   1.322   0.358   2.685
  114        1.007   1.392   0.376   2.776
  115        0.999   1.298   0.345   2.642
  116        1.040   1.453   0.436   2.930
  117        0.998   1.353   0.363   2.714
  118        1.006   1.385   0.375   2.766
  119        1.000   1.348   0.358   2.706
  120        1.008   1.399   0.380   2.787
  121        1.005   1.383   0.373   2.760
  122        1.004   1.376   0.370   2.750
  123        1.006   1.393   0.377   2.777
  124        1.004   1.376   0.369   2.749
  125        1.006   1.390   0.376   2.771
  126        1.005   1.383   0.372   2.760
  127        1.006   1.388   0.375   2.768
  128        1.006   1.387   0.375   2.768
  129        1.006   1.389   0.375   2.770
  130        1.006   1.392   0.378   2.776
  131        1.008   1.408   0.386   2.803
  132        1.004   1.378   0.370   2.753
  133        1.009   1.405   0.384   2.797
  134        1.007   1.406   0.385   2.799
  135        1.005   1.384   0.373   2.762
  136        1.005   1.388   0.375   2.768
  137        1.008   1.402   0.381   2.791
  138        1.005   1.387   0.374   2.766
  139        1.006   1.390   0.376   2.772
  140        1.006   1.391   0.376   2.773
  141        1.005   1.383   0.372   2.760
  142        1.006   1.396   0.378   2.781
  143        1.006   1.392   0.377   2.775
  144        1.006   1.388   0.374   2.768
  145        1.007   1.396   0.378   2.781
  146        1.009   1.404   0.381   2.794
  147        1.005   1.383   0.373   2.761
  148        1.005   1.391   0.376   2.773
  149        1.006   1.394   0.377   2.777
  150        1.005   1.386   0.374   2.765
  151        1.239   2.452   0.000   3.691
  152        1.239   2.456   0.000   3.695
  153        1.239   2.455   0.000   3.694
  154        1.239   2.454   0.000   3.693
  155        1.240   2.447   0.000   3.686
  156        1.240   2.452   0.000   3.691
  157        1.239   2.457   0.000   3.697
  158        1.240   2.453   0.000   3.693
  159        1.240   2.449   0.000   3.688
  160        1.239   2.452   0.000   3.692
  161        1.239   2.456   0.000   3.696
  162        1.240   2.449   0.000   3.688
  163        1.239   2.449   0.000   3.689
  164        1.239   2.458   0.000   3.697
  165        1.239   2.453   0.000   3.692
  166        1.240   2.450   0.000   3.690
  167        1.239   2.459   0.000   3.698
  168        1.240   2.450   0.000   3.690
  169        1.241   2.453   0.000   3.693
  170        1.243   2.453   0.000   3.697
  171        1.241   2.443   0.000   3.684
  172        1.239   2.458   0.000   3.697
  173        1.245   2.442   0.000   3.687
  174        1.240   2.445   0.000   3.685
  175        1.240   2.455   0.000   3.695
  176        1.243   2.453   0.000   3.696
  177        1.241   2.440   0.000   3.681
  178        1.239   2.451   0.000   3.691
  179        1.239   2.452   0.000   3.692
  180        1.239   2.450   0.000   3.689
  181        1.241   2.449   0.000   3.690
  182        1.239   2.452   0.000   3.691
  183        1.240   2.456   0.000   3.695
  184        1.240   2.451   0.000   3.691
  185        1.253   2.419   0.000   3.673
  186        1.240   2.447   0.000   3.688
  187        1.243   2.439   0.000   3.682
  188        1.259   2.385   0.000   3.644
  189        1.241   2.465   0.000   3.706
  190        1.241   2.436   0.000   3.677
  191        1.256   2.402   0.000   3.658
  192        1.242   2.464   0.000   3.706
  193        1.240   2.454   0.000   3.694
  194        1.240   2.443   0.000   3.683
  195        1.240   2.451   0.000   3.690
  196        1.239   2.449   0.000   3.688
  197        1.239   2.448   0.000   3.688
  198        1.239   2.451   0.000   3.690
  199        1.240   2.447   0.000   3.687
  200        1.239   2.458   0.000   3.697
  201        1.240   2.451   0.000   3.691
  202        1.240   2.450   0.000   3.690
  203        1.240   2.450   0.000   3.690
  204        1.240   2.445   0.000   3.685
  205        1.241   2.442   0.000   3.682
  206        1.246   2.462   0.000   3.708
  207        1.240   2.447   0.000   3.686
  208        1.239   2.461   0.000   3.700
  209        1.240   2.445   0.000   3.685
  210        1.240   2.450   0.000   3.690
  211        1.239   2.450   0.000   3.689
  212        1.239   2.450   0.000   3.690
  213        1.239   2.448   0.000   3.688
  214        1.239   2.450   0.000   3.689
  215        1.239   2.452   0.000   3.691
  216        1.239   2.449   0.000   3.688
  217        1.239   2.452   0.000   3.692
  218        1.239   2.453   0.000   3.693
  219        1.239   2.454   0.000   3.694
  220        1.239   2.453   0.000   3.693
  221        1.239   2.460   0.000   3.699
  222        1.239   2.450   0.000   3.690
  223        1.239   2.453   0.000   3.692
  224        1.239   2.458   0.000   3.697
  225        1.239   2.451   0.000   3.691
  226        1.242   2.451   0.000   3.693
  227        1.239   2.451   0.000   3.691
  228        1.239   2.451   0.000   3.691
  229        1.242   2.457   0.000   3.700
  230        1.240   2.446   0.000   3.686
  231        1.239   2.448   0.000   3.687
  232        1.239   2.456   0.000   3.695
  233        1.240   2.448   0.000   3.688
  234        1.239   2.450   0.000   3.689
  235        1.239   2.458   0.000   3.697
  236        1.240   2.446   0.000   3.686
  237        1.239   2.452   0.000   3.691
  238        1.239   2.455   0.000   3.694
  239        1.239   2.451   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.451   0.000   3.690
  242        1.239   2.448   0.000   3.687
  243        1.239   2.455   0.000   3.694
  244        1.245   2.438   0.000   3.682
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.687
  247        1.242   2.449   0.000   3.691
  248        1.250   2.411   0.000   3.662
  249        1.240   2.447   0.000   3.687
  250        1.241   2.451   0.000   3.692
  251        1.253   2.397   0.000   3.650
  252        1.239   2.457   0.000   3.697
  253        1.239   2.453   0.000   3.692
  254        1.240   2.446   0.000   3.687
  255        1.239   2.451   0.000   3.690
  256        1.242   2.450   0.000   3.692
  257        1.239   2.455   0.000   3.694
  258        1.239   2.453   0.000   3.693
  259        1.251   2.424   0.000   3.675
  260        1.242   2.453   0.000   3.695
  261        1.239   2.450   0.000   3.689
  262        1.241   2.450   0.000   3.691
  263        1.246   2.444   0.000   3.689
  264        1.240   2.450   0.000   3.690
  265        1.255   2.411   0.000   3.666
  266        1.249   2.452   0.000   3.701
  267        1.240   2.447   0.000   3.687
  268        1.243   2.451   0.000   3.693
  269        1.240   2.452   0.000   3.692
  270        1.239   2.455   0.000   3.695
  271        1.240   2.455   0.000   3.695
  272        1.239   2.452   0.000   3.692
  273        1.239   2.453   0.000   3.692
  274        1.242   2.452   0.000   3.695
  275        1.239   2.454   0.000   3.693
  276        1.239   2.454   0.000   3.693
  277        1.239   2.454   0.000   3.693
  278        1.239   2.451   0.000   3.691
  279        1.240   2.447   0.000   3.687
  280        1.244   2.463   0.000   3.708
  281        1.239   2.449   0.000   3.689
  282        1.240   2.443   0.000   3.683
  283        1.242   2.462   0.000   3.703
  284        1.239   2.450   0.000   3.689
  285        1.240   2.450   0.000   3.690
  286        1.240   2.456   0.000   3.696
  287        1.239   2.450   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.240   2.454   0.000   3.694
  290        1.240   2.449   0.000   3.688
  291        1.239   2.451   0.000   3.691
  292        1.239   2.462   0.000   3.701
  293        1.239   2.449   0.000   3.688
  294        1.239   2.452   0.000   3.692
  295        1.239   2.459   0.000   3.698
  296        1.239   2.449   0.000   3.689
  297        1.239   2.453   0.000   3.692
  298        1.240   2.454   0.000   3.694
  299        1.240   2.451   0.000   3.690
  300        1.239   2.453   0.000   3.692
--------------------------------------------------
tot        337.218 575.575  56.502 969.295



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000  -0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20        0.000   0.000  -0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000  -0.000   0.000   0.000
   23        0.000  -0.000  -0.000   0.000
   24       -0.000  -0.000  -0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000  -0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33       -0.000  -0.000   0.000  -0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000  -0.000  -0.000  -0.000
   42       -0.000   0.000  -0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000   0.000  -0.000  -0.000
   45       -0.000  -0.000  -0.000  -0.000
   46       -0.000  -0.000  -0.000  -0.000
   47        0.000   0.000  -0.000   0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000  -0.000   0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000  -0.000  -0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000   0.000  -0.000  -0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000   0.000  -0.000   0.000
   66       -0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000   0.000  -0.000   0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000  -0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000  -0.000  -0.000
   79       -0.000   0.000  -0.000  -0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000   0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88       -0.000  -0.000  -0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000  -0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000  -0.000  -0.000  -0.000
   93        0.000   0.000  -0.000   0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000  -0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110        0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000   0.000  -0.000   0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000  -0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131        0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000  -0.000  -0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000   0.000   0.000
  137       -0.000   0.000  -0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000   0.000   0.000
  141        0.000   0.000   0.000   0.000
  142        0.000   0.000  -0.000   0.000
  143        0.000  -0.000  -0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145        0.000   0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000   0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.000   0.000   0.000
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000  -0.000   0.000  -0.000
  157        0.000  -0.000   0.000  -0.000
  158       -0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174       -0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206        0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219       -0.000  -0.000   0.000  -0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000   0.000   0.000   0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244       -0.000   0.000   0.000   0.000
  245       -0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252       -0.000   0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259        0.000   0.000   0.000   0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000   0.000   0.000   0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000   0.000   0.000   0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273        0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297       -0.000  -0.000   0.000  -0.000
  298       -0.000  -0.000   0.000  -0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000  -0.000
 
    CHARGE:  cpu time      0.1313: real time      0.1319
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.7929: real time      1.8027
    FORCOR:  cpu time      1.1850: real time      1.1881
    FORHAR:  cpu time      0.0696: real time      0.0698
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.24422833 eV

  energy  without entropy=    -1811.24422829  energy(sigma->0) =    -1811.24422831
 
 d Force = 0.2479100E-03[ 0.364E-05, 0.492E-03]  d Energy = 0.3314215E-03-0.835E-04
 d Force =-0.1169878E+00[-0.118E+00,-0.116E+00]  d Ewald  =-0.1169881E+00 0.279E-06


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


    POTLOK:  cpu time      1.1452: real time      1.1484


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


 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     0.729335    0.162487
  FORCE total and by dimension    2.814357    0.691366
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5698: real time     10.9381
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135824.32 KBytes
  max/ min on nodes  :       7014.46       4293.42

    ORTHCH:  cpu time      0.7140: real time      0.7182
     LOOP+:  cpu time     29.5606: real time     30.0368


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


    POTLOK:  cpu time      0.1443: real time      0.1453
    SETDIJ:  cpu time      0.9948: real time      0.9972
     EDDAV:  cpu time      6.0803: real time      6.1172
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1373: real time      0.1379
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      7.3606: real time      7.4016

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1430865E+00  (-0.6482916E+01)
 number of electron    1199.9999881 magnetization      -0.0000000
 augmentation part      -31.8365267 magnetization      -0.0000741

  free energy =  -0.181138720153E+04  energy without entropy=  -0.181138720151E+04


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




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


    POTLOK:  cpu time      0.1641: real time      0.1658
    SETDIJ:  cpu time      0.9951: real time      0.9975
    EDDIAG:  cpu time      0.7507: real time      0.7552
  RMM-DIIS:  cpu time      3.4599: real time      3.4841
    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      0.1353
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      5.6651: real time      5.6994

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7744111E-01  (-0.1049903E+00)
 number of electron    1199.9999881 magnetization       0.0000000
 augmentation part      -31.8336096 magnetization      -0.0000329

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0206
  1.0206

  free energy =  -0.181146464264E+04  energy without entropy=  -0.181146464261E+04


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




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


    POTLOK:  cpu time      0.1442: real time      0.1454
    SETDIJ:  cpu time      0.9852: real time      0.9876
    EDDIAG:  cpu time      0.7395: real time      0.7440
  RMM-DIIS:  cpu time      3.6138: real time      3.6451
    ORTHCH:  cpu time      0.1561: real time      0.1570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1781: real time      0.1788
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8213: real time      5.8620

 eigenvalue-minimisations  :  3532
 total energy-change (2. order) :-0.5686135E-02  (-0.1496335E-01)
 number of electron    1199.9999881 magnetization       0.0000000
 augmentation part      -31.8348025 magnetization      -0.0000155

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

  free energy =  -0.181147032878E+04  energy without entropy=  -0.181147032875E+04


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




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


    POTLOK:  cpu time      0.1488: real time      0.1682
    SETDIJ:  cpu time      0.9937: real time      0.9960
    EDDIAG:  cpu time      0.7415: real time      0.7459
  RMM-DIIS:  cpu time      3.4755: real time      3.4980
    ORTHCH:  cpu time      0.1570: real time      0.1579
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6561: real time      5.7062

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.4045099E-02  (-0.2301312E-02)
 number of electron    1199.9999881 magnetization       0.0000000
 augmentation part      -31.8404533 magnetization      -0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4499
  2.1680  0.9309  1.2508

  free energy =  -0.181146628368E+04  energy without entropy=  -0.181146628366E+04


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




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


    POTLOK:  cpu time      0.1439: real time      0.1448
    SETDIJ:  cpu time      0.9944: real time      0.9969
    EDDIAG:  cpu time      0.7495: real time      0.7542
  RMM-DIIS:  cpu time      3.5311: real time      3.5551
    ORTHCH:  cpu time      0.1580: real time      0.1591
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1350: real time      0.1356
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.7160: real time      5.7498

 eigenvalue-minimisations  :  3485
 total energy-change (2. order) :-0.8342215E-04  (-0.7357105E-03)
 number of electron    1199.9999881 magnetization       0.0000000
 augmentation part      -31.8422253 magnetization       0.0000083

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4659
  2.2399  1.3694  1.3694  0.8850

  free energy =  -0.181146636710E+04  energy without entropy=  -0.181146636708E+04


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




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


    POTLOK:  cpu time      0.1438: real time      0.1697
    SETDIJ:  cpu time      0.9907: real time      0.9932
    EDDIAG:  cpu time      0.7355: real time      0.7399
  RMM-DIIS:  cpu time      3.2061: real time      3.2304
    ORTHCH:  cpu time      0.1645: real time      0.1656
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      5.2421: real time      5.3003

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1196775E-03  (-0.1631320E-03)
 number of electron    1199.9999881 magnetization       0.0000000
 augmentation part      -31.8422253 magnetization       0.0000083

  free energy =  -0.181146648678E+04  energy without entropy=  -0.181146648676E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.377   2.775
    2        1.006   1.389   0.375   2.770
    3        1.005   1.386   0.374   2.765
    4        1.010   1.405   0.382   2.797
    5        1.006   1.392   0.377   2.776
    6        1.005   1.385   0.373   2.763
    7        1.008   1.403   0.382   2.792
    8        1.006   1.391   0.376   2.773
    9        1.005   1.384   0.373   2.762
   10        1.009   1.404   0.382   2.795
   11        1.004   1.380   0.371   2.756
   12        1.007   1.397   0.379   2.783
   13        1.011   1.410   0.384   2.805
   14        1.005   1.388   0.375   2.768
   15        1.005   1.384   0.373   2.762
   16        1.011   1.397   0.387   2.795
   17        1.005   1.386   0.374   2.764
   18        1.007   1.392   0.376   2.774
   19        1.016   1.408   0.393   2.817
   20        1.005   1.337   0.358   2.700
   21        1.007   1.392   0.377   2.775
   22        1.009   1.404   0.383   2.796
   23        1.007   1.369   0.366   2.742
   24        1.006   1.394   0.378   2.778
   25        1.009   1.400   0.381   2.790
   26        1.002   1.314   0.350   2.666
   27        1.007   1.398   0.379   2.784
   28        1.006   1.389   0.376   2.772
   29        1.006   1.390   0.376   2.771
   30        1.006   1.392   0.376   2.774
   31        1.014   1.400   0.387   2.801
   32        1.007   1.398   0.379   2.784
   33        1.006   1.388   0.375   2.769
   34        1.018   1.383   0.380   2.781
   35        1.001   1.372   0.372   2.745
   36        1.008   1.398   0.378   2.784
   37        1.035   1.345   0.369   2.749
   38        1.023   1.420   0.392   2.835
   39        1.003   1.373   0.370   2.746
   40        1.022   1.366   0.373   2.762
   41        1.023   1.412   0.388   2.824
   42        1.000   1.359   0.363   2.723
   43        1.010   1.402   0.381   2.793
   44        1.008   1.400   0.380   2.788
   45        1.006   1.389   0.375   2.770
   46        1.005   1.384   0.373   2.762
   47        1.006   1.393   0.377   2.777
   48        1.006   1.388   0.375   2.769
   49        1.014   1.407   0.391   2.812
   50        1.006   1.396   0.379   2.781
   51        1.006   1.387   0.374   2.767
   52        1.008   1.408   0.393   2.809
   53        1.005   1.382   0.372   2.759
   54        1.006   1.389   0.375   2.771
   55        1.027   1.397   0.387   2.811
   56        0.999   1.369   0.374   2.742
   57        1.004   1.372   0.368   2.744
   58        1.004   1.383   0.374   2.760
   59        1.006   1.389   0.375   2.770
   60        1.008   1.405   0.383   2.796
   61        1.006   1.390   0.375   2.771
   62        1.006   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.767
   64        1.010   1.405   0.382   2.797
   65        1.004   1.383   0.372   2.760
   66        1.005   1.388   0.374   2.767
   67        1.007   1.397   0.379   2.783
   68        1.006   1.392   0.376   2.774
   69        1.005   1.383   0.372   2.760
   70        1.013   1.425   0.390   2.828
   71        1.004   1.382   0.372   2.759
   72        1.006   1.391   0.376   2.773
   73        1.009   1.402   0.381   2.792
   74        1.004   1.380   0.371   2.755
   75        1.005   1.385   0.373   2.764
   76        1.004   1.379   0.371   2.754
   77        1.007   1.398   0.380   2.784
   78        1.006   1.395   0.378   2.779
   79        1.005   1.387   0.375   2.767
   80        1.007   1.398   0.380   2.785
   81        1.006   1.389   0.375   2.770
   82        1.006   1.392   0.377   2.776
   83        1.008   1.397   0.379   2.784
   84        1.005   1.382   0.372   2.759
   85        1.006   1.391   0.377   2.773
   86        1.009   1.402   0.381   2.792
   87        1.004   1.374   0.368   2.746
   88        1.006   1.392   0.377   2.775
   89        1.007   1.400   0.380   2.787
   90        1.004   1.381   0.371   2.756
   91        1.005   1.384   0.373   2.762
   92        1.008   1.401   0.381   2.790
   93        1.006   1.392   0.376   2.775
   94        1.010   1.398   0.387   2.795
   95        1.010   1.394   0.386   2.790
   96        1.005   1.380   0.371   2.756
   97        1.005   1.378   0.372   2.755
   98        1.012   1.264   0.378   2.655
   99        1.008   1.399   0.380   2.787
  100        1.006   1.387   0.376   2.769
  101        1.020   1.392   0.383   2.795
  102        1.008   1.405   0.383   2.797
  103        1.007   1.396   0.379   2.782
  104        1.007   1.390   0.377   2.774
  105        1.004   1.378   0.370   2.753
  106        1.005   1.384   0.373   2.762
  107        1.005   1.382   0.373   2.760
  108        1.007   1.399   0.380   2.786
  109        1.011   1.392   0.383   2.785
  110        1.006   1.380   0.379   2.766
  111        1.006   1.392   0.376   2.774
  112        1.006   1.389   0.386   2.781
  113        1.006   1.332   0.361   2.699
  114        1.008   1.395   0.378   2.781
  115        0.998   1.299   0.346   2.642
  116        1.039   1.448   0.434   2.921
  117        1.001   1.367   0.369   2.736
  118        1.005   1.380   0.372   2.757
  119        0.999   1.345   0.357   2.701
  120        1.009   1.401   0.380   2.790
  121        1.006   1.390   0.376   2.772
  122        1.004   1.376   0.370   2.749
  123        1.005   1.385   0.373   2.764
  124        1.005   1.382   0.372   2.758
  125        1.005   1.389   0.375   2.769
  126        1.005   1.386   0.373   2.765
  127        1.006   1.389   0.375   2.769
  128        1.005   1.385   0.375   2.765
  129        1.005   1.385   0.373   2.764
  130        1.007   1.394   0.379   2.779
  131        1.009   1.415   0.390   2.814
  132        1.004   1.381   0.372   2.757
  133        1.008   1.403   0.383   2.795
  134        1.008   1.410   0.387   2.804
  135        1.005   1.386   0.374   2.766
  136        1.006   1.393   0.377   2.777
  137        1.008   1.401   0.380   2.789
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.375   2.767
  140        1.006   1.391   0.376   2.773
  141        1.005   1.381   0.371   2.757
  142        1.006   1.389   0.375   2.770
  143        1.006   1.390   0.376   2.772
  144        1.005   1.387   0.374   2.766
  145        1.006   1.394   0.377   2.778
  146        1.009   1.403   0.381   2.793
  147        1.005   1.386   0.374   2.765
  148        1.006   1.391   0.376   2.773
  149        1.007   1.398   0.379   2.784
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   0.000   3.695
  153        1.239   2.454   0.000   3.694
  154        1.239   2.452   0.000   3.691
  155        1.240   2.451   0.000   3.690
  156        1.239   2.450   0.000   3.689
  157        1.239   2.452   0.000   3.692
  158        1.240   2.453   0.000   3.692
  159        1.240   2.449   0.000   3.688
  160        1.239   2.456   0.000   3.696
  161        1.239   2.457   0.000   3.696
  162        1.239   2.449   0.000   3.689
  163        1.239   2.452   0.000   3.692
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.691
  166        1.240   2.450   0.000   3.690
  167        1.239   2.458   0.000   3.697
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.243   2.458   0.000   3.701
  171        1.241   2.442   0.000   3.683
  172        1.239   2.456   0.000   3.695
  173        1.245   2.440   0.000   3.685
  174        1.240   2.444   0.000   3.684
  175        1.240   2.454   0.000   3.693
  176        1.243   2.460   0.000   3.703
  177        1.241   2.440   0.000   3.681
  178        1.239   2.451   0.000   3.691
  179        1.239   2.456   0.000   3.695
  180        1.239   2.452   0.000   3.691
  181        1.241   2.449   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.454   0.000   3.694
  184        1.240   2.451   0.000   3.691
  185        1.252   2.416   0.000   3.668
  186        1.240   2.446   0.000   3.686
  187        1.242   2.437   0.000   3.679
  188        1.258   2.395   0.000   3.653
  189        1.241   2.464   0.000   3.705
  190        1.241   2.436   0.000   3.677
  191        1.256   2.405   0.000   3.661
  192        1.242   2.461   0.000   3.703
  193        1.240   2.452   0.000   3.692
  194        1.240   2.444   0.000   3.684
  195        1.240   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.452   0.000   3.691
  198        1.239   2.454   0.000   3.693
  199        1.241   2.448   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.449   0.000   3.689
  204        1.240   2.449   0.000   3.689
  205        1.241   2.437   0.000   3.678
  206        1.246   2.460   0.000   3.707
  207        1.240   2.447   0.000   3.686
  208        1.239   2.457   0.000   3.696
  209        1.240   2.443   0.000   3.683
  210        1.240   2.449   0.000   3.689
  211        1.239   2.453   0.000   3.692
  212        1.239   2.450   0.000   3.690
  213        1.239   2.452   0.000   3.691
  214        1.239   2.451   0.000   3.690
  215        1.239   2.454   0.000   3.693
  216        1.239   2.449   0.000   3.688
  217        1.239   2.451   0.000   3.691
  218        1.239   2.452   0.000   3.691
  219        1.239   2.454   0.000   3.694
  220        1.239   2.455   0.000   3.694
  221        1.239   2.459   0.000   3.698
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.457   0.000   3.696
  225        1.239   2.449   0.000   3.688
  226        1.242   2.451   0.000   3.694
  227        1.239   2.452   0.000   3.692
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.449   0.000   3.689
  231        1.239   2.449   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.451   0.000   3.690
  234        1.239   2.452   0.000   3.692
  235        1.239   2.454   0.000   3.694
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.453   0.000   3.692
  240        1.239   2.453   0.000   3.692
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.690
  243        1.239   2.452   0.000   3.692
  244        1.245   2.439   0.000   3.684
  245        1.244   2.445   0.000   3.689
  246        1.239   2.447   0.000   3.687
  247        1.242   2.453   0.000   3.694
  248        1.251   2.403   0.000   3.654
  249        1.240   2.452   0.000   3.692
  250        1.241   2.455   0.000   3.696
  251        1.253   2.394   0.000   3.647
  252        1.239   2.457   0.000   3.697
  253        1.239   2.453   0.000   3.692
  254        1.240   2.448   0.000   3.688
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.456   0.000   3.695
  258        1.239   2.452   0.000   3.691
  259        1.250   2.428   0.000   3.678
  260        1.243   2.449   0.000   3.691
  261        1.239   2.450   0.000   3.690
  262        1.240   2.451   0.000   3.691
  263        1.245   2.445   0.000   3.690
  264        1.239   2.452   0.000   3.692
  265        1.255   2.409   0.000   3.664
  266        1.249   2.453   0.000   3.702
  267        1.240   2.449   0.000   3.689
  268        1.242   2.452   0.000   3.694
  269        1.240   2.451   0.000   3.691
  270        1.239   2.455   0.000   3.694
  271        1.240   2.454   0.000   3.694
  272        1.239   2.452   0.000   3.692
  273        1.239   2.453   0.000   3.692
  274        1.242   2.452   0.000   3.695
  275        1.239   2.453   0.000   3.693
  276        1.239   2.454   0.000   3.693
  277        1.239   2.453   0.000   3.692
  278        1.239   2.451   0.000   3.690
  279        1.240   2.451   0.000   3.691
  280        1.244   2.463   0.000   3.707
  281        1.239   2.448   0.000   3.688
  282        1.240   2.443   0.000   3.683
  283        1.241   2.462   0.000   3.704
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.687
  286        1.240   2.457   0.000   3.696
  287        1.239   2.449   0.000   3.689
  288        1.239   2.450   0.000   3.690
  289        1.240   2.455   0.000   3.695
  290        1.239   2.452   0.000   3.692
  291        1.239   2.449   0.000   3.688
  292        1.239   2.457   0.000   3.696
  293        1.239   2.451   0.000   3.691
  294        1.239   2.451   0.000   3.690
  295        1.239   2.460   0.000   3.699
  296        1.239   2.451   0.000   3.691
  297        1.239   2.453   0.000   3.692
  298        1.240   2.454   0.000   3.694
  299        1.239   2.452   0.000   3.691
  300        1.239   2.453   0.000   3.693
--------------------------------------------------
tot        337.198 575.607  56.508 969.313



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000  -0.000   0.000   0.000
    2       -0.000   0.000   0.000  -0.000
    3       -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000  -0.000   0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000   0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000   0.000   0.000  -0.000
   27       -0.000   0.000   0.000  -0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000  -0.000
   34        0.000  -0.000  -0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000  -0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000   0.000  -0.000   0.000
   41       -0.000  -0.000  -0.000  -0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000  -0.000  -0.000
   46       -0.000   0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000  -0.000
   54       -0.000  -0.000  -0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56        0.000  -0.000  -0.000  -0.000
   57       -0.000   0.000  -0.000  -0.000
   58       -0.000  -0.000  -0.000  -0.000
   59       -0.000  -0.000  -0.000  -0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000  -0.000  -0.000   0.000
   65       -0.000  -0.000  -0.000  -0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000  -0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000   0.000  -0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000  -0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000  -0.000   0.000
   82        0.000  -0.000  -0.000   0.000
   83       -0.000  -0.000  -0.000  -0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87        0.000  -0.000  -0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000  -0.000   0.000
  101       -0.000   0.000  -0.000   0.000
  102        0.000   0.000  -0.000   0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
  108        0.000   0.000  -0.000   0.000
  109        0.000  -0.000   0.000   0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113       -0.000  -0.000   0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000  -0.000  -0.000
  120       -0.000  -0.000  -0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000   0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129        0.000  -0.000   0.000  -0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135       -0.000  -0.000  -0.000  -0.000
  136        0.000   0.000   0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000   0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144       -0.000  -0.000  -0.000  -0.000
  145        0.000  -0.000   0.000   0.000
  146        0.000   0.000   0.000   0.000
  147       -0.000  -0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149       -0.000   0.000  -0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000  -0.000   0.000   0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000  -0.000   0.000  -0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000   0.000   0.000   0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000  -0.000   0.000  -0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209        0.000   0.000   0.000   0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000   0.000   0.000   0.000
  214       -0.000  -0.000   0.000  -0.000
  215        0.000  -0.000   0.000  -0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220        0.000   0.000   0.000   0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000   0.000   0.000   0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000   0.000   0.000   0.000
  227       -0.000  -0.000   0.000  -0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236       -0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240        0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000  -0.000   0.000  -0.000
  246        0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251       -0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259        0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263       -0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266        0.000   0.000   0.000   0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000   0.000   0.000   0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278        0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000   0.000   0.000   0.000
  282        0.000  -0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000   0.000   0.000   0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000   0.000   0.000   0.000
  294        0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000  -0.000   0.000  -0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000
 
    CHARGE:  cpu time      0.1297: real time      0.1303
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8041: real time      1.8144
    FORCOR:  cpu time      1.1946: real time      1.1979
    FORHAR:  cpu time      0.0705: real time      0.0707
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.46648678 eV

  energy  without entropy=    -1811.46648676  energy(sigma->0) =    -1811.46648677
 
 d Force = 0.2205889E+00[ 0.497E-01, 0.392E+00]  d Energy = 0.2222584E+00-0.167E-02
 d Force =-0.1306648E+01[-0.171E+01,-0.905E+00]  d Ewald  =-0.1305714E+01-0.934E-03


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


    POTLOK:  cpu time      1.1398: real time      1.1428


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


 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     0.427877    0.110336
  FORCE total and by dimension    1.911068    0.427609
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.222258  1 .order   -0.220589   -0.391527   -0.049651
  (g-gl).g = 0.373E+00      g.g   = 0.382E+00  gl.gl    = 0.768E+00
 g(Force)  = 0.382E+00   g(Stress)= 0.000E+00 ortho     = 0.142E-03
 gamma     =   0.48586
 trial     =   1.02446
 opt step  =   1.16843  (harmonic =   1.17324) maximal distance =0.03875367
 next E    = -1811.469980   (d E  =  -0.22575)


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


    WAVPRE:  cpu time      0.0607: real time      0.0956
    FEWALD:  cpu time      0.0087: real time      0.0088

 real space projection operators:
  total allocation   :     135820.46 KBytes
  max/ min on nodes  :       7014.20       4294.13

    ORTHCH:  cpu time      0.7124: real time      0.7169
     LOOP+:  cpu time     40.6728: real time     41.0116


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


    POTLOK:  cpu time      0.1442: real time      0.1452
    SETDIJ:  cpu time      0.9889: real time      0.9913
     EDDAV:  cpu time      6.8056: real time      6.8500
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1376: real time      0.1382
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      8.0798: real time      8.1283

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.2227924E-02  (-0.1280866E+00)
 number of electron    1199.9999880 magnetization       0.0000000
 augmentation part      -31.8387992 magnetization      -0.0000038

  free energy =  -0.181146859502E+04  energy without entropy=  -0.181146859501E+04


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




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


    POTLOK:  cpu time      0.1430: real time      0.1440
    SETDIJ:  cpu time      0.9886: real time      0.9911
    EDDIAG:  cpu time      0.7611: real time      0.7656
  RMM-DIIS:  cpu time      3.4554: real time      3.4892
    ORTHCH:  cpu time      0.1589: real time      0.1597
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1355: real time      0.1360
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6465: real time      5.6898

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1613267E-02  (-0.2114884E-02)
 number of electron    1199.9999880 magnetization      -0.0000000
 augmentation part      -31.8392989 magnetization      -0.0000022

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0204
  1.0204

  free energy =  -0.181147020829E+04  energy without entropy=  -0.181147020827E+04


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




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


    POTLOK:  cpu time      0.1439: real time      0.1448
    SETDIJ:  cpu time      0.9915: real time      0.9939
    EDDIAG:  cpu time      0.7358: real time      0.7403
  RMM-DIIS:  cpu time      3.5398: real time      3.5710
    ORTHCH:  cpu time      0.1567: real time      0.1576
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1363: real time      0.1368
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7085: real time      5.7490

 eigenvalue-minimisations  :  3462
 total energy-change (2. order) :-0.1670856E-03  (-0.3241827E-03)
 number of electron    1199.9999880 magnetization      -0.0000000
 augmentation part      -31.8396681 magnetization      -0.0000019

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2597
  1.2597  1.2597

  free energy =  -0.181147037538E+04  energy without entropy=  -0.181147037536E+04


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




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


    POTLOK:  cpu time      0.1437: real time      0.1445
    SETDIJ:  cpu time      0.9869: real time      0.9894
    EDDIAG:  cpu time      0.7364: real time      0.7409
  RMM-DIIS:  cpu time      2.4662: real time      2.4826
    ORTHCH:  cpu time      0.2073: real time      0.2100
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5415: real time      4.5685

 eigenvalue-minimisations  :  2273
 total energy-change (2. order) : 0.7380659E-04  (-0.4379599E-04)
 number of electron    1199.9999880 magnetization      -0.0000000
 augmentation part      -31.8396681 magnetization      -0.0000019

  free energy =  -0.181147030157E+04  energy without entropy=  -0.181147030155E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.377   2.775
    2        1.006   1.389   0.375   2.770
    3        1.005   1.387   0.374   2.767
    4        1.010   1.406   0.382   2.799
    5        1.007   1.394   0.378   2.778
    6        1.005   1.385   0.373   2.763
    7        1.008   1.402   0.381   2.792
    8        1.006   1.391   0.376   2.773
    9        1.005   1.385   0.373   2.763
   10        1.008   1.403   0.381   2.793
   11        1.004   1.381   0.372   2.757
   12        1.007   1.398   0.379   2.784
   13        1.011   1.411   0.385   2.808
   14        1.005   1.387   0.374   2.766
   15        1.005   1.384   0.373   2.762
   16        1.011   1.398   0.388   2.797
   17        1.005   1.385   0.374   2.764
   18        1.006   1.391   0.376   2.773
   19        1.015   1.406   0.392   2.813
   20        1.005   1.337   0.358   2.699
   21        1.007   1.391   0.376   2.774
   22        1.009   1.404   0.383   2.795
   23        1.007   1.368   0.365   2.741
   24        1.006   1.392   0.377   2.775
   25        1.009   1.399   0.381   2.789
   26        1.002   1.315   0.350   2.666
   27        1.007   1.398   0.379   2.784
   28        1.007   1.390   0.377   2.773
   29        1.006   1.391   0.376   2.773
   30        1.006   1.391   0.376   2.773
   31        1.014   1.401   0.388   2.802
   32        1.007   1.397   0.379   2.784
   33        1.006   1.388   0.374   2.768
   34        1.018   1.383   0.380   2.781
   35        1.001   1.372   0.372   2.744
   36        1.008   1.399   0.379   2.785
   37        1.034   1.343   0.368   2.746
   38        1.023   1.420   0.392   2.835
   39        1.003   1.374   0.370   2.747
   40        1.022   1.366   0.373   2.762
   41        1.023   1.413   0.388   2.824
   42        1.000   1.359   0.364   2.723
   43        1.010   1.401   0.381   2.792
   44        1.008   1.400   0.380   2.788
   45        1.006   1.389   0.375   2.770
   46        1.005   1.384   0.374   2.763
   47        1.006   1.394   0.378   2.777
   48        1.006   1.388   0.375   2.769
   49        1.014   1.408   0.391   2.814
   50        1.006   1.395   0.379   2.780
   51        1.006   1.386   0.373   2.764
   52        1.009   1.410   0.394   2.813
   53        1.005   1.382   0.372   2.759
   54        1.007   1.390   0.375   2.771
   55        1.027   1.396   0.387   2.810
   56        0.999   1.369   0.374   2.742
   57        1.004   1.374   0.369   2.746
   58        1.004   1.382   0.374   2.760
   59        1.006   1.389   0.375   2.770
   60        1.008   1.404   0.382   2.794
   61        1.006   1.389   0.375   2.769
   62        1.006   1.391   0.376   2.773
   63        1.005   1.387   0.374   2.767
   64        1.010   1.406   0.382   2.797
   65        1.004   1.383   0.373   2.760
   66        1.005   1.386   0.374   2.765
   67        1.007   1.396   0.379   2.782
   68        1.006   1.392   0.377   2.775
   69        1.005   1.383   0.372   2.760
   70        1.013   1.425   0.390   2.828
   71        1.004   1.383   0.373   2.761
   72        1.006   1.391   0.376   2.774
   73        1.009   1.402   0.381   2.792
   74        1.004   1.379   0.371   2.754
   75        1.005   1.385   0.373   2.763
   76        1.004   1.379   0.371   2.754
   77        1.007   1.398   0.380   2.785
   78        1.006   1.394   0.378   2.778
   79        1.005   1.387   0.375   2.767
   80        1.007   1.397   0.379   2.784
   81        1.006   1.389   0.375   2.770
   82        1.006   1.392   0.377   2.775
   83        1.009   1.397   0.379   2.785
   84        1.005   1.383   0.372   2.760
   85        1.006   1.391   0.377   2.774
   86        1.009   1.402   0.381   2.792
   87        1.004   1.373   0.368   2.745
   88        1.006   1.393   0.377   2.777
   89        1.007   1.400   0.381   2.788
   90        1.004   1.381   0.371   2.757
   91        1.005   1.385   0.373   2.763
   92        1.008   1.401   0.382   2.791
   93        1.006   1.390   0.376   2.772
   94        1.010   1.397   0.387   2.794
   95        1.010   1.393   0.385   2.788
   96        1.005   1.381   0.371   2.756
   97        1.005   1.378   0.372   2.754
   98        1.012   1.264   0.379   2.654
   99        1.008   1.400   0.381   2.789
  100        1.006   1.387   0.376   2.769
  101        1.020   1.392   0.383   2.795
  102        1.008   1.405   0.383   2.797
  103        1.007   1.396   0.379   2.782
  104        1.007   1.391   0.377   2.774
  105        1.004   1.378   0.370   2.753
  106        1.005   1.384   0.374   2.762
  107        1.005   1.382   0.373   2.760
  108        1.007   1.399   0.380   2.786
  109        1.010   1.392   0.383   2.785
  110        1.006   1.380   0.379   2.765
  111        1.006   1.391   0.376   2.773
  112        1.006   1.389   0.386   2.782
  113        1.006   1.334   0.362   2.701
  114        1.008   1.396   0.378   2.782
  115        0.998   1.299   0.346   2.643
  116        1.038   1.448   0.434   2.920
  117        1.001   1.369   0.369   2.739
  118        1.004   1.379   0.372   2.755
  119        0.999   1.345   0.357   2.701
  120        1.009   1.401   0.381   2.790
  121        1.006   1.391   0.376   2.774
  122        1.004   1.376   0.370   2.749
  123        1.005   1.384   0.373   2.762
  124        1.005   1.383   0.372   2.760
  125        1.005   1.388   0.375   2.769
  126        1.005   1.386   0.374   2.765
  127        1.006   1.389   0.375   2.769
  128        1.005   1.385   0.375   2.764
  129        1.005   1.384   0.373   2.763
  130        1.007   1.394   0.379   2.780
  131        1.009   1.416   0.390   2.815
  132        1.004   1.381   0.372   2.757
  133        1.008   1.403   0.383   2.794
  134        1.008   1.410   0.387   2.805
  135        1.005   1.387   0.374   2.766
  136        1.006   1.394   0.378   2.778
  137        1.008   1.401   0.380   2.789
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.766
  140        1.006   1.391   0.376   2.772
  141        1.005   1.381   0.371   2.757
  142        1.005   1.388   0.375   2.768
  143        1.006   1.390   0.376   2.771
  144        1.005   1.386   0.374   2.765
  145        1.006   1.394   0.377   2.778
  146        1.008   1.403   0.381   2.793
  147        1.005   1.387   0.374   2.766
  148        1.006   1.391   0.376   2.773
  149        1.007   1.399   0.379   2.785
  150        1.005   1.387   0.374   2.766
  151        1.239   2.453   0.000   3.692
  152        1.239   2.456   0.000   3.695
  153        1.239   2.454   0.000   3.693
  154        1.239   2.452   0.000   3.691
  155        1.240   2.451   0.000   3.691
  156        1.239   2.450   0.000   3.689
  157        1.239   2.452   0.000   3.691
  158        1.240   2.452   0.000   3.692
  159        1.240   2.448   0.000   3.688
  160        1.239   2.457   0.000   3.696
  161        1.239   2.457   0.000   3.696
  162        1.239   2.450   0.000   3.689
  163        1.239   2.453   0.000   3.692
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.691
  166        1.240   2.450   0.000   3.690
  167        1.239   2.458   0.000   3.697
  168        1.240   2.451   0.000   3.691
  169        1.241   2.450   0.000   3.691
  170        1.243   2.458   0.000   3.702
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.695
  173        1.245   2.439   0.000   3.684
  174        1.240   2.444   0.000   3.684
  175        1.240   2.453   0.000   3.693
  176        1.243   2.461   0.000   3.704
  177        1.241   2.440   0.000   3.681
  178        1.239   2.451   0.000   3.691
  179        1.239   2.456   0.000   3.695
  180        1.239   2.452   0.000   3.691
  181        1.241   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.454   0.000   3.694
  184        1.240   2.451   0.000   3.691
  185        1.252   2.416   0.000   3.668
  186        1.240   2.446   0.000   3.686
  187        1.242   2.437   0.000   3.679
  188        1.258   2.397   0.000   3.655
  189        1.241   2.464   0.000   3.705
  190        1.241   2.436   0.000   3.677
  191        1.255   2.406   0.000   3.661
  192        1.242   2.461   0.000   3.703
  193        1.240   2.452   0.000   3.692
  194        1.240   2.444   0.000   3.684
  195        1.240   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.691
  197        1.239   2.452   0.000   3.691
  198        1.239   2.454   0.000   3.693
  199        1.241   2.448   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.451   0.000   3.691
  203        1.239   2.449   0.000   3.688
  204        1.240   2.450   0.000   3.690
  205        1.241   2.436   0.000   3.677
  206        1.246   2.460   0.000   3.706
  207        1.240   2.447   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.240   2.443   0.000   3.683
  210        1.240   2.449   0.000   3.689
  211        1.239   2.453   0.000   3.693
  212        1.239   2.450   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   2.454   0.000   3.693
  216        1.239   2.449   0.000   3.688
  217        1.239   2.451   0.000   3.691
  218        1.239   2.452   0.000   3.691
  219        1.239   2.454   0.000   3.693
  220        1.239   2.455   0.000   3.695
  221        1.239   2.458   0.000   3.697
  222        1.239   2.449   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.696
  225        1.239   2.449   0.000   3.688
  226        1.242   2.451   0.000   3.694
  227        1.239   2.453   0.000   3.692
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.450   0.000   3.690
  231        1.239   2.450   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.451   0.000   3.691
  234        1.239   2.453   0.000   3.692
  235        1.239   2.454   0.000   3.693
  236        1.240   2.446   0.000   3.686
  237        1.239   2.448   0.000   3.688
  238        1.239   2.452   0.000   3.691
  239        1.239   2.453   0.000   3.693
  240        1.239   2.453   0.000   3.692
  241        1.239   2.451   0.000   3.690
  242        1.239   2.451   0.000   3.691
  243        1.240   2.452   0.000   3.691
  244        1.245   2.439   0.000   3.684
  245        1.244   2.445   0.000   3.689
  246        1.239   2.447   0.000   3.686
  247        1.242   2.453   0.000   3.695
  248        1.251   2.402   0.000   3.653
  249        1.240   2.453   0.000   3.692
  250        1.241   2.455   0.000   3.696
  251        1.253   2.393   0.000   3.646
  252        1.239   2.457   0.000   3.696
  253        1.239   2.453   0.000   3.692
  254        1.240   2.448   0.000   3.688
  255        1.239   2.448   0.000   3.688
  256        1.243   2.452   0.000   3.695
  257        1.239   2.456   0.000   3.696
  258        1.239   2.451   0.000   3.691
  259        1.250   2.429   0.000   3.678
  260        1.243   2.448   0.000   3.691
  261        1.239   2.450   0.000   3.690
  262        1.240   2.451   0.000   3.691
  263        1.245   2.445   0.000   3.690
  264        1.239   2.453   0.000   3.692
  265        1.255   2.409   0.000   3.664
  266        1.248   2.453   0.000   3.702
  267        1.240   2.450   0.000   3.689
  268        1.242   2.452   0.000   3.694
  269        1.240   2.451   0.000   3.691
  270        1.239   2.455   0.000   3.694
  271        1.240   2.454   0.000   3.694
  272        1.239   2.452   0.000   3.692
  273        1.239   2.453   0.000   3.692
  274        1.242   2.452   0.000   3.695
  275        1.239   2.453   0.000   3.693
  276        1.239   2.454   0.000   3.693
  277        1.239   2.453   0.000   3.692
  278        1.239   2.451   0.000   3.690
  279        1.240   2.452   0.000   3.691
  280        1.244   2.463   0.000   3.707
  281        1.239   2.448   0.000   3.687
  282        1.240   2.443   0.000   3.683
  283        1.241   2.463   0.000   3.704
  284        1.239   2.447   0.000   3.686
  285        1.240   2.447   0.000   3.686
  286        1.240   2.457   0.000   3.697
  287        1.239   2.449   0.000   3.689
  288        1.239   2.450   0.000   3.690
  289        1.240   2.455   0.000   3.695
  290        1.239   2.453   0.000   3.692
  291        1.239   2.449   0.000   3.688
  292        1.239   2.456   0.000   3.695
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.690
  295        1.239   2.460   0.000   3.699
  296        1.239   2.452   0.000   3.691
  297        1.239   2.453   0.000   3.692
  298        1.240   2.454   0.000   3.694
  299        1.239   2.452   0.000   3.691
  300        1.239   2.454   0.000   3.693
--------------------------------------------------
tot        337.196 575.611  56.509 969.317



 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      0.1395: real time      0.1402
    FORLOC:  cpu time      0.0589: real time      0.0624
    FORNL :  cpu time      1.7953: real time      1.8050
    FORCOR:  cpu time      1.1848: real time      1.1881
    FORHAR:  cpu time      0.0708: real time      0.0710
    MIXING:  cpu time      0.0025: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.47030157 eV

  energy  without entropy=    -1811.47030155  energy(sigma->0) =    -1811.47030156
 
 d Force = 0.3745905E-02[ 0.514E-03, 0.698E-02]  d Energy = 0.3814793E-02-0.689E-04
 d Force =-0.2480796E+00[-0.256E+00,-0.240E+00]  d Ewald  =-0.2480758E+00-0.380E-05


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


    POTLOK:  cpu time      1.1376: real time      1.1410


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


 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     0.508046    0.123380
  FORCE total and by dimension    2.137000    0.505299
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0614: real time      0.0667
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135802.98 KBytes
  max/ min on nodes  :       7012.09       4295.84

    ORTHCH:  cpu time      0.7162: real time      0.7203
     LOOP+:  cpu time     29.1842: real time     29.3990


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


    POTLOK:  cpu time      0.1421: real time      0.1432
    SETDIJ:  cpu time      0.9853: real time      0.9876
     EDDAV:  cpu time      5.8815: real time      5.9262
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1362: real time      0.1369
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.1487: real time      7.1974

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.7133559E-01  (-0.4700717E+01)
 number of electron    1199.9999874 magnetization       0.0000000
 augmentation part      -31.8291760 magnetization      -0.0000238

  free energy =  -0.181154171097E+04  energy without entropy=  -0.181154171093E+04


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




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


    POTLOK:  cpu time      0.1950: real time      0.1961
    SETDIJ:  cpu time      0.9985: real time      1.0012
    EDDIAG:  cpu time      0.8117: real time      0.8164
  RMM-DIIS:  cpu time      3.5139: real time      3.5438
    ORTHCH:  cpu time      0.1573: real time      0.1583
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1369: real time      0.1375
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.8175: real time      5.8573

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5693307E-01  (-0.7390876E-01)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8257108 magnetization      -0.0000355

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0336
  1.0336

  free energy =  -0.181159864404E+04  energy without entropy=  -0.181159864398E+04


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




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


    POTLOK:  cpu time      0.1533: real time      0.1571
    SETDIJ:  cpu time      0.9927: real time      0.9951
    EDDIAG:  cpu time      0.7465: real time      0.7509
  RMM-DIIS:  cpu time      3.6082: real time      3.6325
    ORTHCH:  cpu time      0.1660: real time      0.1669
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1359: real time      0.1365
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8068: real time      5.8432

 eigenvalue-minimisations  :  3518
 total energy-change (2. order) :-0.4632820E-02  (-0.1014318E-01)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8260818 magnetization      -0.0000382

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

  free energy =  -0.181160327686E+04  energy without entropy=  -0.181160327682E+04


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




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


    POTLOK:  cpu time      0.1432: real time      0.1441
    SETDIJ:  cpu time      0.9877: real time      0.9901
    EDDIAG:  cpu time      0.7411: real time      0.7456
  RMM-DIIS:  cpu time      3.5067: real time      3.5360
    ORTHCH:  cpu time      0.1581: real time      0.1590
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1482: real time      0.1510
    MIXING:  cpu time      0.0131: real time      0.0132
    --------------------------------------------
      LOOP:  cpu time      5.6996: real time      5.7405

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.2414108E-02  (-0.1517993E-02)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8293635 magnetization      -0.0000293

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4438
  2.1617  0.9174  1.2523

  free energy =  -0.181160086275E+04  energy without entropy=  -0.181160086273E+04


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




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


    POTLOK:  cpu time      0.1720: real time      0.1750
    SETDIJ:  cpu time      0.9850: real time      0.9874
    EDDIAG:  cpu time      0.7394: real time      0.7437
  RMM-DIIS:  cpu time      3.5832: real time      3.6077
    ORTHCH:  cpu time      0.1579: real time      0.1587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1360: real time      0.1365
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.7777: real time      5.8134

 eigenvalue-minimisations  :  3514
 total energy-change (2. order) :-0.8806023E-04  (-0.4724855E-03)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8306871 magnetization      -0.0000239

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4434
  2.1779  1.3618  1.3618  0.8722

  free energy =  -0.181160095081E+04  energy without entropy=  -0.181160095079E+04


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




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


    POTLOK:  cpu time      0.1456: real time      0.1466
    SETDIJ:  cpu time      0.9973: real time      0.9997
    EDDIAG:  cpu time      0.7381: real time      0.7426
  RMM-DIIS:  cpu time      2.9115: real time      2.9314
    ORTHCH:  cpu time      0.1596: real time      0.1642
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.9531: real time      4.9854

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6616627E-04  (-0.9330000E-04)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8306871 magnetization      -0.0000239

  free energy =  -0.181160101698E+04  energy without entropy=  -0.181160101695E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.377   2.775
    2        1.005   1.385   0.374   2.764
    3        1.006   1.390   0.376   2.771
    4        1.011   1.411   0.385   2.807
    5        1.007   1.396   0.379   2.782
    6        1.005   1.386   0.374   2.765
    7        1.007   1.395   0.378   2.779
    8        1.006   1.389   0.375   2.769
    9        1.005   1.386   0.374   2.765
   10        1.008   1.400   0.380   2.788
   11        1.004   1.381   0.372   2.757
   12        1.006   1.392   0.377   2.775
   13        1.011   1.410   0.384   2.805
   14        1.005   1.386   0.374   2.765
   15        1.006   1.390   0.375   2.771
   16        1.011   1.397   0.387   2.795
   17        1.005   1.390   0.376   2.771
   18        1.006   1.387   0.374   2.766
   19        1.018   1.416   0.397   2.831
   20        1.005   1.332   0.356   2.693
   21        1.007   1.393   0.377   2.777
   22        1.009   1.404   0.384   2.797
   23        1.007   1.368   0.365   2.740
   24        1.006   1.390   0.376   2.771
   25        1.011   1.410   0.386   2.807
   26        1.002   1.316   0.350   2.667
   27        1.006   1.393   0.377   2.776
   28        1.007   1.393   0.378   2.777
   29        1.006   1.391   0.376   2.773
   30        1.005   1.384   0.373   2.762
   31        1.013   1.400   0.387   2.800
   32        1.007   1.395   0.378   2.781
   33        1.006   1.388   0.375   2.769
   34        1.018   1.388   0.382   2.788
   35        0.999   1.361   0.367   2.727
   36        1.008   1.398   0.378   2.785
   37        1.037   1.356   0.375   2.767
   38        1.022   1.410   0.387   2.819
   39        1.003   1.374   0.370   2.747
   40        1.022   1.368   0.374   2.764
   41        1.022   1.409   0.386   2.817
   42        1.001   1.363   0.365   2.729
   43        1.010   1.402   0.381   2.793
   44        1.007   1.396   0.378   2.782
   45        1.006   1.391   0.376   2.774
   46        1.005   1.387   0.375   2.767
   47        1.006   1.393   0.377   2.776
   48        1.005   1.387   0.374   2.767
   49        1.013   1.403   0.389   2.805
   50        1.005   1.387   0.375   2.767
   51        1.005   1.384   0.372   2.761
   52        1.008   1.406   0.392   2.805
   53        1.006   1.391   0.376   2.773
   54        1.007   1.397   0.379   2.784
   55        1.027   1.397   0.387   2.811
   56        1.000   1.375   0.377   2.752
   57        1.004   1.374   0.369   2.746
   58        1.003   1.381   0.373   2.758
   59        1.006   1.387   0.374   2.767
   60        1.007   1.393   0.377   2.777
   61        1.005   1.388   0.375   2.767
   62        1.006   1.394   0.378   2.778
   63        1.006   1.389   0.375   2.770
   64        1.011   1.409   0.383   2.803
   65        1.005   1.389   0.375   2.770
   66        1.004   1.381   0.371   2.756
   67        1.006   1.392   0.377   2.775
   68        1.006   1.394   0.378   2.779
   69        1.005   1.387   0.374   2.766
   70        1.013   1.422   0.389   2.823
   71        1.005   1.385   0.374   2.763
   72        1.006   1.393   0.377   2.776
   73        1.008   1.400   0.380   2.788
   74        1.004   1.376   0.369   2.748
   75        1.006   1.390   0.376   2.772
   76        1.004   1.383   0.373   2.761
   77        1.007   1.398   0.380   2.785
   78        1.005   1.389   0.375   2.770
   79        1.005   1.385   0.374   2.764
   80        1.008   1.405   0.383   2.797
   81        1.005   1.385   0.373   2.764
   82        1.006   1.390   0.376   2.772
   83        1.007   1.391   0.376   2.775
   84        1.006   1.387   0.374   2.768
   85        1.006   1.390   0.376   2.772
   86        1.010   1.407   0.384   2.800
   87        1.004   1.373   0.368   2.745
   88        1.006   1.394   0.377   2.777
   89        1.006   1.396   0.378   2.780
   90        1.005   1.389   0.375   2.770
   91        1.006   1.389   0.375   2.770
   92        1.008   1.402   0.382   2.793
   93        1.005   1.387   0.374   2.766
   94        1.010   1.394   0.385   2.789
   95        1.011   1.395   0.387   2.792
   96        1.004   1.381   0.372   2.757
   97        1.006   1.389   0.376   2.771
   98        1.006   1.257   0.378   2.641
   99        1.009   1.406   0.383   2.797
  100        1.006   1.388   0.376   2.770
  101        1.018   1.390   0.381   2.789
  102        1.007   1.400   0.381   2.787
  103        1.006   1.393   0.377   2.776
  104        1.008   1.401   0.382   2.791
  105        1.004   1.379   0.371   2.754
  106        1.005   1.381   0.372   2.758
  107        1.005   1.381   0.372   2.758
  108        1.006   1.392   0.377   2.776
  109        1.011   1.394   0.384   2.789
  110        1.003   1.372   0.376   2.750
  111        1.005   1.388   0.375   2.768
  112        1.004   1.381   0.382   2.768
  113        1.007   1.344   0.366   2.717
  114        1.009   1.402   0.381   2.792
  115        0.997   1.301   0.347   2.645
  116        1.039   1.446   0.434   2.919
  117        1.002   1.378   0.373   2.754
  118        1.004   1.378   0.371   2.753
  119        1.000   1.351   0.360   2.710
  120        1.009   1.402   0.381   2.791
  121        1.006   1.393   0.377   2.777
  122        1.004   1.379   0.371   2.754
  123        1.005   1.385   0.373   2.763
  124        1.006   1.388   0.375   2.769
  125        1.006   1.390   0.376   2.772
  126        1.006   1.392   0.377   2.775
  127        1.006   1.390   0.376   2.771
  128        1.004   1.379   0.372   2.755
  129        1.006   1.389   0.375   2.771
  130        1.007   1.396   0.380   2.783
  131        1.008   1.407   0.386   2.801
  132        1.005   1.382   0.372   2.758
  133        1.008   1.399   0.381   2.788
  134        1.006   1.398   0.382   2.785
  135        1.005   1.382   0.372   2.758
  136        1.006   1.394   0.378   2.778
  137        1.008   1.402   0.381   2.791
  138        1.005   1.387   0.374   2.766
  139        1.005   1.385   0.373   2.764
  140        1.007   1.395   0.378   2.780
  141        1.005   1.384   0.372   2.761
  142        1.005   1.383   0.372   2.760
  143        1.006   1.388   0.375   2.768
  144        1.005   1.384   0.373   2.762
  145        1.006   1.391   0.376   2.774
  146        1.009   1.407   0.383   2.798
  147        1.005   1.387   0.374   2.766
  148        1.005   1.387   0.374   2.767
  149        1.007   1.399   0.380   2.786
  150        1.005   1.388   0.375   2.768
  151        1.239   2.452   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.452   0.000   3.692
  154        1.239   2.450   0.000   3.690
  155        1.240   2.452   0.000   3.692
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.240   2.452   0.000   3.691
  159        1.240   2.451   0.000   3.690
  160        1.239   2.457   0.000   3.696
  161        1.239   2.459   0.000   3.698
  162        1.239   2.451   0.000   3.691
  163        1.239   2.453   0.000   3.692
  164        1.239   2.456   0.000   3.695
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.240   2.450   0.000   3.691
  170        1.243   2.457   0.000   3.700
  171        1.241   2.442   0.000   3.683
  172        1.239   2.453   0.000   3.693
  173        1.246   2.437   0.000   3.683
  174        1.240   2.443   0.000   3.683
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.441   0.000   3.682
  178        1.239   2.454   0.000   3.693
  179        1.239   2.457   0.000   3.696
  180        1.239   2.453   0.000   3.692
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.692
  184        1.240   2.450   0.000   3.690
  185        1.250   2.421   0.000   3.671
  186        1.240   2.445   0.000   3.685
  187        1.242   2.440   0.000   3.682
  188        1.258   2.403   0.000   3.660
  189        1.241   2.464   0.000   3.705
  190        1.241   2.437   0.000   3.678
  191        1.255   2.405   0.000   3.660
  192        1.242   2.462   0.000   3.703
  193        1.240   2.451   0.000   3.690
  194        1.240   2.445   0.000   3.685
  195        1.240   2.451   0.000   3.691
  196        1.239   2.452   0.000   3.691
  197        1.239   2.452   0.000   3.692
  198        1.239   2.454   0.000   3.693
  199        1.241   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.690
  202        1.240   2.455   0.000   3.694
  203        1.239   2.451   0.000   3.690
  204        1.240   2.449   0.000   3.689
  205        1.241   2.437   0.000   3.678
  206        1.246   2.460   0.000   3.706
  207        1.240   2.447   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.240   2.446   0.000   3.685
  210        1.240   2.448   0.000   3.687
  211        1.239   2.452   0.000   3.692
  212        1.239   2.450   0.000   3.689
  213        1.239   2.454   0.000   3.693
  214        1.240   2.450   0.000   3.690
  215        1.239   2.454   0.000   3.693
  216        1.239   2.450   0.000   3.689
  217        1.239   2.450   0.000   3.689
  218        1.239   2.451   0.000   3.691
  219        1.239   2.453   0.000   3.693
  220        1.239   2.455   0.000   3.694
  221        1.239   2.458   0.000   3.697
  222        1.239   2.450   0.000   3.690
  223        1.239   2.455   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.451   0.000   3.693
  227        1.239   2.452   0.000   3.692
  228        1.239   2.452   0.000   3.692
  229        1.242   2.456   0.000   3.698
  230        1.240   2.449   0.000   3.689
  231        1.239   2.450   0.000   3.690
  232        1.239   2.457   0.000   3.697
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.691
  235        1.239   2.457   0.000   3.696
  236        1.240   2.445   0.000   3.685
  237        1.239   2.447   0.000   3.687
  238        1.239   2.453   0.000   3.692
  239        1.239   2.452   0.000   3.692
  240        1.239   2.452   0.000   3.691
  241        1.239   2.454   0.000   3.693
  242        1.239   2.451   0.000   3.691
  243        1.240   2.450   0.000   3.689
  244        1.245   2.439   0.000   3.684
  245        1.244   2.444   0.000   3.688
  246        1.239   2.447   0.000   3.687
  247        1.241   2.450   0.000   3.692
  248        1.252   2.402   0.000   3.653
  249        1.240   2.454   0.000   3.694
  250        1.241   2.453   0.000   3.694
  251        1.253   2.397   0.000   3.650
  252        1.239   2.454   0.000   3.693
  253        1.239   2.454   0.000   3.693
  254        1.240   2.447   0.000   3.688
  255        1.239   2.449   0.000   3.688
  256        1.243   2.454   0.000   3.696
  257        1.239   2.455   0.000   3.694
  258        1.239   2.452   0.000   3.691
  259        1.248   2.429   0.000   3.677
  260        1.243   2.449   0.000   3.692
  261        1.239   2.451   0.000   3.690
  262        1.240   2.456   0.000   3.696
  263        1.245   2.447   0.000   3.692
  264        1.239   2.455   0.000   3.694
  265        1.255   2.406   0.000   3.661
  266        1.248   2.449   0.000   3.697
  267        1.240   2.452   0.000   3.692
  268        1.242   2.455   0.000   3.697
  269        1.240   2.452   0.000   3.692
  270        1.239   2.454   0.000   3.694
  271        1.240   2.451   0.000   3.691
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.453   0.000   3.695
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.456   0.000   3.695
  278        1.239   2.451   0.000   3.690
  279        1.239   2.452   0.000   3.691
  280        1.244   2.463   0.000   3.707
  281        1.239   2.448   0.000   3.687
  282        1.240   2.447   0.000   3.686
  283        1.241   2.462   0.000   3.704
  284        1.239   2.446   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.457   0.000   3.696
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.697
  290        1.239   2.455   0.000   3.694
  291        1.239   2.449   0.000   3.688
  292        1.239   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.692
  294        1.239   2.451   0.000   3.691
  295        1.239   2.459   0.000   3.698
  296        1.239   2.451   0.000   3.691
  297        1.239   2.452   0.000   3.691
  298        1.240   2.454   0.000   3.694
  299        1.239   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.691
--------------------------------------------------
tot        337.178 575.634  56.515 969.328



 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      0.1291: real time      0.1296
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.7990: real time      1.8100
    FORCOR:  cpu time      1.1833: real time      1.1866
    FORHAR:  cpu time      0.0698: real time      0.0701
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.60101698 eV

  energy  without entropy=    -1811.60101695  energy(sigma->0) =    -1811.60101697
 
 d Force = 0.1300165E+00[ 0.258E-01, 0.234E+00]  d Energy = 0.1307154E+00-0.699E-03
 d Force =-0.1128203E+01[-0.144E+01,-0.817E+00]  d Ewald  =-0.1127979E+01-0.223E-03


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


    POTLOK:  cpu time      1.1384: real time      1.1416


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


 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     0.383673    0.086325
  FORCE total and by dimension    1.495184    0.360639
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.130715  1 .order   -0.130017   -0.234196   -0.025837
  (g-gl).g = 0.219E+00      g.g   = 0.220E+00  gl.gl    = 0.382E+00
 g(Force)  = 0.220E+00   g(Stress)= 0.000E+00 ortho     = 0.357E-02
 gamma     =   0.57218
 trial     =   1.05325
 opt step  =   1.18385  (harmonic =   1.18385) maximal distance =0.02944040
 next E    = -1811.601920   (d E  =  -0.13162)


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


    WAVPRE:  cpu time      0.0615: real time      0.0915
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135807.58 KBytes
  max/ min on nodes  :       7012.79       4296.70

    ORTHCH:  cpu time      0.7203: real time      0.7249
     LOOP+:  cpu time     40.4051: real time     40.6965


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


    POTLOK:  cpu time      0.1457: real time      0.1467
    SETDIJ:  cpu time      0.9853: real time      0.9876
     EDDAV:  cpu time      6.8369: real time      6.9175
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.1367: real time      0.1375
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      8.1080: real time      8.1928

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.8160909E-03  (-0.7229604E-01)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8284357 magnetization      -0.0000131

  free energy =  -0.181160176690E+04  energy without entropy=  -0.181160176688E+04


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




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


    POTLOK:  cpu time      0.1429: real time      0.1439
    SETDIJ:  cpu time      0.9922: real time      0.9947
    EDDIAG:  cpu time      0.7569: real time      0.7614
  RMM-DIIS:  cpu time      3.4684: real time      3.4966
    ORTHCH:  cpu time      0.1646: real time      0.1655
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1480: real time      0.1487
    MIXING:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      5.6824: real time      5.7202

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9293222E-03  (-0.1173608E-02)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8286855 magnetization      -0.0000120

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0233
  1.0233

  free energy =  -0.181160269622E+04  energy without entropy=  -0.181160269620E+04


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




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


    POTLOK:  cpu time      0.1623: real time      0.1633
    SETDIJ:  cpu time      0.9824: real time      0.9867
    EDDIAG:  cpu time      0.7457: real time      0.7504
  RMM-DIIS:  cpu time      3.1044: real time      3.1260
    ORTHCH:  cpu time      0.1582: real time      0.1591
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1538: real time      5.1862

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) :-0.9866457E-04  (-0.1730945E-03)
 number of electron    1199.9999874 magnetization      -0.0000000
 augmentation part      -31.8286855 magnetization      -0.0000120

  free energy =  -0.181160279489E+04  energy without entropy=  -0.181160279486E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.392   0.377   2.775
    2        1.005   1.385   0.374   2.763
    3        1.006   1.390   0.376   2.772
    4        1.011   1.412   0.385   2.808
    5        1.007   1.397   0.379   2.783
    6        1.005   1.386   0.374   2.765
    7        1.006   1.394   0.377   2.777
    8        1.006   1.388   0.375   2.769
    9        1.005   1.386   0.374   2.765
   10        1.008   1.400   0.380   2.788
   11        1.004   1.381   0.372   2.757
   12        1.006   1.392   0.376   2.774
   13        1.011   1.410   0.384   2.805
   14        1.005   1.386   0.374   2.764
   15        1.006   1.390   0.376   2.772
   16        1.011   1.397   0.387   2.794
   17        1.006   1.390   0.376   2.772
   18        1.006   1.386   0.374   2.766
   19        1.018   1.418   0.397   2.833
   20        1.005   1.331   0.356   2.692
   21        1.007   1.393   0.377   2.778
   22        1.009   1.405   0.384   2.797
   23        1.007   1.368   0.365   2.740
   24        1.006   1.389   0.376   2.771
   25        1.011   1.411   0.387   2.809
   26        1.002   1.316   0.350   2.668
   27        1.006   1.392   0.376   2.775
   28        1.007   1.393   0.378   2.778
   29        1.006   1.391   0.376   2.773
   30        1.005   1.384   0.372   2.761
   31        1.013   1.400   0.387   2.800
   32        1.007   1.395   0.378   2.780
   33        1.006   1.389   0.375   2.769
   34        1.018   1.389   0.383   2.789
   35        0.999   1.359   0.367   2.725
   36        1.008   1.398   0.378   2.784
   37        1.038   1.357   0.375   2.770
   38        1.022   1.409   0.386   2.817
   39        1.003   1.374   0.370   2.746
   40        1.023   1.368   0.374   2.765
   41        1.022   1.409   0.386   2.816
   42        1.001   1.364   0.365   2.730
   43        1.010   1.402   0.381   2.793
   44        1.007   1.396   0.378   2.781
   45        1.006   1.392   0.377   2.775
   46        1.005   1.387   0.375   2.767
   47        1.006   1.393   0.377   2.776
   48        1.005   1.387   0.374   2.767
   49        1.013   1.402   0.388   2.804
   50        1.005   1.386   0.374   2.766
   51        1.005   1.384   0.372   2.761
   52        1.007   1.405   0.391   2.804
   53        1.006   1.392   0.377   2.774
   54        1.008   1.398   0.379   2.785
   55        1.027   1.397   0.387   2.811
   56        1.000   1.376   0.377   2.753
   57        1.004   1.374   0.369   2.746
   58        1.003   1.381   0.373   2.758
   59        1.006   1.387   0.374   2.767
   60        1.007   1.392   0.376   2.775
   61        1.005   1.388   0.375   2.767
   62        1.006   1.394   0.378   2.778
   63        1.006   1.389   0.375   2.770
   64        1.011   1.409   0.384   2.804
   65        1.006   1.390   0.376   2.771
   66        1.004   1.380   0.371   2.755
   67        1.006   1.391   0.377   2.774
   68        1.006   1.395   0.378   2.779
   69        1.005   1.387   0.374   2.766
   70        1.013   1.422   0.388   2.823
   71        1.005   1.385   0.374   2.764
   72        1.006   1.393   0.377   2.776
   73        1.008   1.400   0.380   2.788
   74        1.004   1.375   0.369   2.748
   75        1.006   1.391   0.376   2.773
   76        1.005   1.384   0.373   2.762
   77        1.007   1.398   0.380   2.785
   78        1.005   1.389   0.375   2.769
   79        1.005   1.385   0.374   2.764
   80        1.009   1.406   0.384   2.799
   81        1.005   1.385   0.373   2.763
   82        1.006   1.390   0.376   2.772
   83        1.007   1.390   0.376   2.773
   84        1.006   1.388   0.375   2.769
   85        1.006   1.390   0.376   2.772
   86        1.010   1.408   0.384   2.801
   87        1.004   1.373   0.368   2.745
   88        1.006   1.394   0.377   2.777
   89        1.006   1.395   0.378   2.779
   90        1.006   1.390   0.376   2.772
   91        1.006   1.390   0.375   2.771
   92        1.008   1.402   0.382   2.793
   93        1.005   1.386   0.374   2.766
   94        1.010   1.394   0.385   2.788
   95        1.011   1.395   0.387   2.793
   96        1.004   1.381   0.372   2.757
   97        1.006   1.390   0.377   2.773
   98        1.006   1.256   0.378   2.639
   99        1.009   1.406   0.383   2.799
  100        1.006   1.388   0.376   2.770
  101        1.018   1.389   0.381   2.788
  102        1.007   1.399   0.380   2.786
  103        1.006   1.392   0.377   2.775
  104        1.009   1.403   0.382   2.794
  105        1.004   1.379   0.371   2.754
  106        1.004   1.381   0.372   2.758
  107        1.005   1.381   0.372   2.758
  108        1.006   1.392   0.376   2.774
  109        1.011   1.394   0.384   2.790
  110        1.003   1.371   0.375   2.748
  111        1.005   1.387   0.374   2.767
  112        1.004   1.380   0.382   2.766
  113        1.007   1.345   0.367   2.719
  114        1.009   1.403   0.381   2.793
  115        0.997   1.301   0.347   2.645
  116        1.039   1.446   0.434   2.919
  117        1.003   1.379   0.374   2.756
  118        1.004   1.377   0.371   2.753
  119        1.000   1.352   0.360   2.712
  120        1.009   1.402   0.381   2.792
  121        1.006   1.394   0.378   2.778
  122        1.004   1.379   0.371   2.755
  123        1.005   1.385   0.373   2.764
  124        1.006   1.389   0.375   2.770
  125        1.006   1.391   0.376   2.773
  126        1.006   1.393   0.377   2.776
  127        1.006   1.390   0.376   2.772
  128        1.004   1.378   0.371   2.754
  129        1.006   1.390   0.376   2.772
  130        1.007   1.396   0.380   2.783
  131        1.008   1.406   0.386   2.799
  132        1.005   1.382   0.372   2.758
  133        1.008   1.399   0.381   2.787
  134        1.005   1.396   0.381   2.783
  135        1.004   1.381   0.372   2.757
  136        1.006   1.394   0.378   2.778
  137        1.008   1.402   0.381   2.791
  138        1.005   1.387   0.374   2.766
  139        1.005   1.385   0.373   2.763
  140        1.007   1.396   0.378   2.781
  141        1.005   1.384   0.373   2.762
  142        1.005   1.382   0.372   2.759
  143        1.006   1.387   0.374   2.767
  144        1.005   1.384   0.373   2.761
  145        1.006   1.391   0.376   2.773
  146        1.009   1.407   0.383   2.799
  147        1.005   1.387   0.374   2.766
  148        1.005   1.387   0.374   2.766
  149        1.007   1.399   0.380   2.786
  150        1.005   1.388   0.375   2.768
  151        1.239   2.452   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.452   0.000   3.691
  154        1.239   2.450   0.000   3.689
  155        1.240   2.453   0.000   3.692
  156        1.239   2.451   0.000   3.690
  157        1.239   2.450   0.000   3.690
  158        1.240   2.451   0.000   3.691
  159        1.240   2.451   0.000   3.690
  160        1.239   2.457   0.000   3.696
  161        1.239   2.459   0.000   3.698
  162        1.239   2.452   0.000   3.691
  163        1.239   2.453   0.000   3.692
  164        1.239   2.456   0.000   3.695
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.694
  168        1.240   2.451   0.000   3.690
  169        1.240   2.450   0.000   3.691
  170        1.243   2.456   0.000   3.700
  171        1.241   2.443   0.000   3.683
  172        1.239   2.453   0.000   3.692
  173        1.246   2.437   0.000   3.683
  174        1.240   2.443   0.000   3.683
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.454   0.000   3.693
  179        1.239   2.457   0.000   3.696
  180        1.239   2.453   0.000   3.692
  181        1.240   2.450   0.000   3.690
  182        1.239   2.451   0.000   3.690
  183        1.240   2.452   0.000   3.691
  184        1.240   2.450   0.000   3.690
  185        1.250   2.422   0.000   3.671
  186        1.240   2.445   0.000   3.685
  187        1.242   2.440   0.000   3.682
  188        1.258   2.403   0.000   3.661
  189        1.241   2.464   0.000   3.705
  190        1.241   2.437   0.000   3.678
  191        1.255   2.405   0.000   3.660
  192        1.242   2.462   0.000   3.703
  193        1.240   2.450   0.000   3.690
  194        1.240   2.445   0.000   3.685
  195        1.240   2.452   0.000   3.691
  196        1.239   2.452   0.000   3.691
  197        1.239   2.452   0.000   3.692
  198        1.239   2.453   0.000   3.693
  199        1.241   2.449   0.000   3.689
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.690
  202        1.240   2.455   0.000   3.695
  203        1.239   2.451   0.000   3.691
  204        1.240   2.449   0.000   3.689
  205        1.241   2.437   0.000   3.678
  206        1.246   2.460   0.000   3.706
  207        1.240   2.447   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.240   2.446   0.000   3.685
  210        1.240   2.447   0.000   3.687
  211        1.239   2.452   0.000   3.691
  212        1.239   2.450   0.000   3.689
  213        1.239   2.454   0.000   3.693
  214        1.240   2.450   0.000   3.690
  215        1.239   2.454   0.000   3.693
  216        1.239   2.450   0.000   3.689
  217        1.239   2.450   0.000   3.689
  218        1.239   2.451   0.000   3.691
  219        1.239   2.453   0.000   3.692
  220        1.239   2.455   0.000   3.694
  221        1.239   2.458   0.000   3.697
  222        1.239   2.450   0.000   3.690
  223        1.239   2.455   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.451   0.000   3.693
  227        1.239   2.452   0.000   3.691
  228        1.239   2.452   0.000   3.692
  229        1.242   2.456   0.000   3.697
  230        1.240   2.448   0.000   3.689
  231        1.239   2.451   0.000   3.690
  232        1.239   2.458   0.000   3.697
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.691
  235        1.239   2.457   0.000   3.696
  236        1.240   2.445   0.000   3.685
  237        1.239   2.447   0.000   3.687
  238        1.239   2.453   0.000   3.692
  239        1.239   2.452   0.000   3.692
  240        1.239   2.452   0.000   3.691
  241        1.239   2.454   0.000   3.693
  242        1.239   2.451   0.000   3.691
  243        1.240   2.449   0.000   3.689
  244        1.245   2.439   0.000   3.684
  245        1.244   2.443   0.000   3.687
  246        1.239   2.447   0.000   3.686
  247        1.241   2.450   0.000   3.692
  248        1.252   2.402   0.000   3.653
  249        1.240   2.454   0.000   3.694
  250        1.241   2.453   0.000   3.694
  251        1.253   2.397   0.000   3.650
  252        1.239   2.453   0.000   3.693
  253        1.239   2.454   0.000   3.693
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.454   0.000   3.696
  257        1.239   2.454   0.000   3.694
  258        1.239   2.452   0.000   3.691
  259        1.248   2.429   0.000   3.677
  260        1.243   2.450   0.000   3.692
  261        1.239   2.451   0.000   3.690
  262        1.240   2.456   0.000   3.696
  263        1.245   2.447   0.000   3.692
  264        1.239   2.455   0.000   3.694
  265        1.255   2.406   0.000   3.660
  266        1.248   2.448   0.000   3.696
  267        1.240   2.453   0.000   3.692
  268        1.242   2.455   0.000   3.697
  269        1.240   2.452   0.000   3.693
  270        1.239   2.454   0.000   3.694
  271        1.240   2.451   0.000   3.691
  272        1.239   2.452   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.453   0.000   3.695
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.456   0.000   3.695
  278        1.239   2.451   0.000   3.690
  279        1.239   2.452   0.000   3.691
  280        1.244   2.463   0.000   3.707
  281        1.239   2.448   0.000   3.687
  282        1.240   2.447   0.000   3.687
  283        1.241   2.462   0.000   3.704
  284        1.239   2.446   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.457   0.000   3.696
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.697
  290        1.239   2.455   0.000   3.694
  291        1.239   2.449   0.000   3.689
  292        1.239   2.454   0.000   3.693
  293        1.239   2.453   0.000   3.692
  294        1.239   2.452   0.000   3.691
  295        1.239   2.459   0.000   3.698
  296        1.239   2.451   0.000   3.691
  297        1.239   2.452   0.000   3.691
  298        1.240   2.454   0.000   3.694
  299        1.239   2.453   0.000   3.692
  300        1.239   2.451   0.000   3.690
--------------------------------------------------
tot        337.176 575.637  56.517 969.330



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000  -0.000
    8       -0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000   0.000  -0.000   0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000  -0.000  -0.000   0.000
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000  -0.000   0.000
   37       -0.000   0.000   0.000  -0.000
   38       -0.000   0.000  -0.000   0.000
   39        0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43       -0.000  -0.000  -0.000  -0.000
   44       -0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000  -0.000   0.000  -0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000  -0.000  -0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62        0.000   0.000  -0.000   0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000   0.000   0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000   0.000  -0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000  -0.000  -0.000  -0.000
   71        0.000  -0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000  -0.000   0.000   0.000
   74        0.000  -0.000  -0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000   0.000  -0.000   0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000   0.000  -0.000   0.000
   85        0.000  -0.000  -0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000  -0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000   0.000  -0.000  -0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98       -0.000   0.000   0.000   0.000
   99        0.000   0.000  -0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000  -0.000   0.000
  102        0.000  -0.000   0.000   0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107       -0.000   0.000  -0.000  -0.000
  108       -0.000   0.000  -0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000  -0.000
  113        0.000  -0.000  -0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000  -0.000   0.000
  123        0.000   0.000  -0.000   0.000
  124        0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127        0.000   0.000  -0.000   0.000
  128       -0.000   0.000   0.000   0.000
  129        0.000  -0.000   0.000   0.000
  130       -0.000   0.000  -0.000  -0.000
  131       -0.000   0.000   0.000  -0.000
  132       -0.000   0.000  -0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000   0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000   0.000  -0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158       -0.000  -0.000   0.000  -0.000
  159        0.000   0.000   0.000   0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178       -0.000   0.000   0.000   0.000
  179       -0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184        0.000   0.000   0.000   0.000
  185       -0.000  -0.000   0.000  -0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000   0.000   0.000   0.000
  192        0.000  -0.000   0.000  -0.000
  193       -0.000  -0.000   0.000  -0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000  -0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000  -0.000   0.000  -0.000
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208       -0.000  -0.000   0.000  -0.000
  209       -0.000  -0.000   0.000  -0.000
  210       -0.000  -0.000   0.000  -0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217        0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000   0.000   0.000   0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226        0.000  -0.000   0.000  -0.000
  227       -0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231       -0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000  -0.000   0.000  -0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236       -0.000  -0.000   0.000  -0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239        0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249        0.000  -0.000   0.000  -0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252       -0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257        0.000   0.000   0.000   0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000   0.000   0.000   0.000
  263        0.000  -0.000   0.000  -0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000   0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271       -0.000  -0.000   0.000  -0.000
  272       -0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284       -0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287        0.000   0.000   0.000   0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000   0.000   0.000   0.000
  291        0.000  -0.000   0.000  -0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000  -0.000   0.000  -0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1303: real time      0.1309
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8015: real time      1.8117
    FORCOR:  cpu time      1.1756: real time      1.1787
    FORHAR:  cpu time      0.0700: real time      0.0702
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.60279489 eV

  energy  without entropy=    -1811.60279486  energy(sigma->0) =    -1811.60279488
 
 d Force = 0.1567527E-02[-0.687E-04, 0.320E-02]  d Energy = 0.1777911E-02-0.210E-03
 d Force =-0.1833415E+00[-0.188E+00,-0.179E+00]  d Ewald  =-0.1833400E+00-0.148E-05


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


    POTLOK:  cpu time      1.1367: real time      1.1399


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.455212    0.095530
  FORCE total and by dimension    1.654627    0.431090
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.0674
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135804.79 KBytes
  max/ min on nodes  :       7010.20       4299.05

    ORTHCH:  cpu time      0.7153: real time      0.7195
     LOOP+:  cpu time     24.1445: real time     24.3326


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


    POTLOK:  cpu time      0.1440: real time      0.1455
    SETDIJ:  cpu time      0.9925: real time      0.9949
     EDDAV:  cpu time      6.1015: real time      6.1420
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1371: real time      0.1376
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.3788: real time      7.4237

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.3578990E-01  (-0.3374369E+01)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8225445 magnetization      -0.0000497

  free energy =  -0.181163848612E+04  energy without entropy=  -0.181163848610E+04


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




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


    POTLOK:  cpu time      0.1684: real time      0.1700
    SETDIJ:  cpu time      0.9959: real time      0.9984
    EDDIAG:  cpu time      0.7527: real time      0.7571
  RMM-DIIS:  cpu time      3.4505: real time      3.4796
    ORTHCH:  cpu time      0.1568: real time      0.1577
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1354: real time      0.1360
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6635: real time      5.7027

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4079418E-01  (-0.5309514E-01)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8199393 magnetization      -0.0000388

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0306
  1.0306

  free energy =  -0.181167928030E+04  energy without entropy=  -0.181167928027E+04


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




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


    POTLOK:  cpu time      0.1733: real time      0.1761
    SETDIJ:  cpu time      0.9956: real time      0.9980
    EDDIAG:  cpu time      0.7354: real time      0.7398
  RMM-DIIS:  cpu time      3.6474: real time      3.6726
    ORTHCH:  cpu time      0.1639: real time      0.1648
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1362: real time      0.1368
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8563: real time      5.8925

 eigenvalue-minimisations  :  3537
 total energy-change (2. order) :-0.3433288E-02  (-0.7536610E-02)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8206134 magnetization      -0.0000435

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2377
  1.2377  1.2377

  free energy =  -0.181168271359E+04  energy without entropy=  -0.181168271356E+04


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




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


    POTLOK:  cpu time      0.1437: real time      0.1446
    SETDIJ:  cpu time      1.0104: real time      1.0134
    EDDIAG:  cpu time      0.7558: real time      0.7602
  RMM-DIIS:  cpu time      3.4424: real time      3.4712
    ORTHCH:  cpu time      0.1649: real time      0.1658
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1368: real time      0.1374
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6579: real time      5.6965

 eigenvalue-minimisations  :  3377
 total energy-change (2. order) : 0.1748077E-02  (-0.1030524E-02)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8235323 magnetization      -0.0000361

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4564
  2.1650  0.9359  1.2682

  free energy =  -0.181168096551E+04  energy without entropy=  -0.181168096549E+04


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




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


    POTLOK:  cpu time      0.1609: real time      0.1635
    SETDIJ:  cpu time      0.9908: real time      0.9932
    EDDIAG:  cpu time      0.7503: real time      0.7546
  RMM-DIIS:  cpu time      3.5304: real time      3.5538
    ORTHCH:  cpu time      0.1566: real time      0.1576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1352: real time      0.1358
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      5.7287: real time      5.7629

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) : 0.1121187E-04  (-0.3500932E-03)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8245464 magnetization      -0.0000134

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4431
  2.1657  0.8793  1.3637  1.3637

  free energy =  -0.181168095430E+04  energy without entropy=  -0.181168095427E+04


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




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


    POTLOK:  cpu time      0.1430: real time      0.1439
    SETDIJ:  cpu time      0.9917: real time      0.9941
    EDDIAG:  cpu time      0.7449: real time      0.7492
  RMM-DIIS:  cpu time      2.7837: real time      2.8022
    ORTHCH:  cpu time      0.1638: real time      0.1649
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.8290: real time      4.8562

 eigenvalue-minimisations  :  2569
 total energy-change (2. order) :-0.5653322E-04  (-0.7769326E-04)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8245464 magnetization      -0.0000134

  free energy =  -0.181168101083E+04  energy without entropy=  -0.181168101081E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.376   2.770
    2        1.004   1.379   0.371   2.754
    3        1.006   1.388   0.374   2.768
    4        1.011   1.411   0.385   2.806
    5        1.007   1.395   0.378   2.780
    6        1.005   1.386   0.374   2.765
    7        1.007   1.395   0.378   2.779
    8        1.006   1.390   0.376   2.771
    9        1.005   1.383   0.373   2.761
   10        1.009   1.408   0.383   2.800
   11        1.004   1.380   0.371   2.756
   12        1.005   1.386   0.374   2.765
   13        1.010   1.405   0.382   2.797
   14        1.005   1.389   0.375   2.769
   15        1.006   1.389   0.375   2.770
   16        1.011   1.400   0.387   2.798
   17        1.005   1.390   0.376   2.772
   18        1.006   1.387   0.374   2.767
   19        1.019   1.419   0.398   2.836
   20        1.005   1.327   0.355   2.686
   21        1.008   1.399   0.380   2.787
   22        1.008   1.399   0.381   2.788
   23        1.008   1.374   0.368   2.750
   24        1.006   1.393   0.377   2.776
   25        1.011   1.415   0.389   2.815
   26        1.002   1.320   0.352   2.674
   27        1.006   1.389   0.375   2.770
   28        1.008   1.396   0.379   2.782
   29        1.005   1.385   0.374   2.764
   30        1.005   1.383   0.372   2.760
   31        1.013   1.401   0.388   2.802
   32        1.007   1.395   0.378   2.780
   33        1.006   1.390   0.376   2.772
   34        1.021   1.395   0.387   2.802
   35        0.998   1.355   0.365   2.719
   36        1.007   1.395   0.377   2.779
   37        1.035   1.348   0.371   2.753
   38        1.023   1.408   0.386   2.817
   39        1.003   1.375   0.370   2.749
   40        1.022   1.367   0.372   2.761
   41        1.021   1.409   0.386   2.817
   42        1.002   1.365   0.366   2.732
   43        1.011   1.407   0.383   2.802
   44        1.007   1.393   0.377   2.777
   45        1.006   1.392   0.377   2.775
   46        1.005   1.387   0.375   2.768
   47        1.005   1.389   0.375   2.769
   48        1.005   1.384   0.373   2.762
   49        1.013   1.400   0.387   2.799
   50        1.005   1.385   0.373   2.763
   51        1.005   1.386   0.374   2.766
   52        1.009   1.413   0.395   2.817
   53        1.007   1.395   0.378   2.780
   54        1.008   1.404   0.382   2.795
   55        1.026   1.392   0.385   2.804
   56        0.998   1.368   0.374   2.740
   57        1.004   1.373   0.369   2.746
   58        1.003   1.384   0.374   2.762
   59        1.006   1.386   0.373   2.765
   60        1.006   1.392   0.376   2.775
   61        1.005   1.389   0.375   2.769
   62        1.006   1.392   0.377   2.775
   63        1.005   1.387   0.374   2.767
   64        1.011   1.410   0.384   2.804
   65        1.006   1.394   0.378   2.778
   66        1.004   1.382   0.372   2.759
   67        1.006   1.392   0.377   2.776
   68        1.006   1.394   0.377   2.778
   69        1.005   1.387   0.374   2.767
   70        1.012   1.418   0.387   2.816
   71        1.005   1.384   0.373   2.761
   72        1.006   1.394   0.377   2.777
   73        1.008   1.399   0.380   2.787
   74        1.004   1.378   0.370   2.752
   75        1.006   1.393   0.377   2.777
   76        1.005   1.385   0.374   2.763
   77        1.006   1.394   0.378   2.779
   78        1.005   1.387   0.374   2.766
   79        1.004   1.382   0.372   2.759
   80        1.009   1.411   0.386   2.806
   81        1.005   1.381   0.372   2.758
   82        1.006   1.388   0.375   2.769
   83        1.007   1.387   0.374   2.768
   84        1.006   1.389   0.375   2.771
   85        1.006   1.390   0.376   2.772
   86        1.010   1.407   0.384   2.800
   87        1.004   1.380   0.371   2.755
   88        1.006   1.392   0.377   2.775
   89        1.006   1.394   0.378   2.778
   90        1.006   1.393   0.377   2.776
   91        1.006   1.394   0.377   2.777
   92        1.008   1.400   0.381   2.789
   93        1.005   1.387   0.374   2.767
   94        1.010   1.396   0.386   2.792
   95        1.010   1.391   0.385   2.786
   96        1.004   1.375   0.369   2.748
   97        1.006   1.390   0.377   2.774
   98        1.005   1.269   0.387   2.661
   99        1.009   1.407   0.384   2.800
  100        1.006   1.383   0.374   2.762
  101        1.018   1.392   0.383   2.793
  102        1.007   1.396   0.379   2.782
  103        1.006   1.390   0.376   2.772
  104        1.009   1.405   0.383   2.797
  105        1.005   1.381   0.371   2.757
  106        1.004   1.380   0.372   2.756
  107        1.004   1.380   0.372   2.756
  108        1.006   1.389   0.375   2.769
  109        1.011   1.391   0.383   2.785
  110        1.003   1.375   0.378   2.757
  111        1.005   1.385   0.373   2.763
  112        1.005   1.386   0.384   2.776
  113        1.008   1.357   0.372   2.737
  114        1.009   1.402   0.381   2.792
  115        0.998   1.303   0.348   2.649
  116        1.037   1.439   0.431   2.907
  117        1.002   1.378   0.373   2.754
  118        1.005   1.381   0.373   2.758
  119        1.000   1.355   0.362   2.718
  120        1.008   1.401   0.380   2.790
  121        1.005   1.387   0.375   2.767
  122        1.005   1.382   0.373   2.759
  123        1.006   1.390   0.376   2.771
  124        1.005   1.388   0.375   2.768
  125        1.006   1.392   0.377   2.774
  126        1.006   1.391   0.376   2.773
  127        1.006   1.391   0.376   2.773
  128        1.004   1.378   0.372   2.754
  129        1.006   1.393   0.377   2.776
  130        1.008   1.399   0.381   2.788
  131        1.006   1.397   0.381   2.785
  132        1.005   1.383   0.373   2.761
  133        1.008   1.400   0.382   2.790
  134        1.005   1.391   0.379   2.775
  135        1.004   1.378   0.370   2.752
  136        1.006   1.391   0.376   2.772
  137        1.008   1.402   0.381   2.791
  138        1.005   1.386   0.374   2.766
  139        1.005   1.386   0.374   2.765
  140        1.007   1.399   0.380   2.786
  141        1.006   1.389   0.375   2.769
  142        1.005   1.383   0.372   2.760
  143        1.006   1.389   0.375   2.770
  144        1.005   1.385   0.373   2.763
  145        1.006   1.389   0.375   2.770
  146        1.009   1.408   0.383   2.801
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.007   1.397   0.379   2.783
  150        1.006   1.388   0.374   2.768
  151        1.239   2.452   0.000   3.691
  152        1.239   2.458   0.000   3.697
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.689
  155        1.240   2.453   0.000   3.692
  156        1.239   2.453   0.000   3.692
  157        1.239   2.451   0.000   3.690
  158        1.240   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   2.458   0.000   3.698
  162        1.239   2.453   0.000   3.692
  163        1.239   2.451   0.000   3.691
  164        1.239   2.457   0.000   3.696
  165        1.239   2.451   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.452   0.000   3.692
  170        1.243   2.462   0.000   3.706
  171        1.241   2.443   0.000   3.684
  172        1.240   2.454   0.000   3.693
  173        1.245   2.435   0.000   3.680
  174        1.240   2.445   0.000   3.685
  175        1.240   2.452   0.000   3.691
  176        1.243   2.461   0.000   3.704
  177        1.241   2.441   0.000   3.681
  178        1.239   2.453   0.000   3.693
  179        1.239   2.456   0.000   3.695
  180        1.239   2.452   0.000   3.692
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.450   0.000   3.690
  184        1.240   2.449   0.000   3.689
  185        1.248   2.427   0.000   3.675
  186        1.240   2.444   0.000   3.684
  187        1.242   2.444   0.000   3.686
  188        1.257   2.405   0.000   3.662
  189        1.241   2.465   0.000   3.706
  190        1.241   2.439   0.000   3.679
  191        1.255   2.404   0.000   3.659
  192        1.241   2.464   0.000   3.705
  193        1.240   2.451   0.000   3.691
  194        1.240   2.447   0.000   3.686
  195        1.240   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.449   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.690
  202        1.240   2.456   0.000   3.696
  203        1.239   2.450   0.000   3.689
  204        1.240   2.449   0.000   3.688
  205        1.241   2.439   0.000   3.680
  206        1.246   2.455   0.000   3.701
  207        1.240   2.447   0.000   3.687
  208        1.239   2.456   0.000   3.695
  209        1.240   2.448   0.000   3.688
  210        1.240   2.446   0.000   3.686
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.453   0.000   3.692
  214        1.240   2.449   0.000   3.688
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.450   0.000   3.689
  218        1.239   2.451   0.000   3.690
  219        1.239   2.453   0.000   3.693
  220        1.239   2.454   0.000   3.693
  221        1.239   2.458   0.000   3.697
  222        1.239   2.451   0.000   3.690
  223        1.239   2.455   0.000   3.694
  224        1.239   2.455   0.000   3.694
  225        1.239   2.449   0.000   3.688
  226        1.243   2.450   0.000   3.693
  227        1.239   2.452   0.000   3.691
  228        1.239   2.453   0.000   3.692
  229        1.242   2.457   0.000   3.699
  230        1.240   2.447   0.000   3.687
  231        1.239   2.450   0.000   3.690
  232        1.239   2.457   0.000   3.696
  233        1.240   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.448   0.000   3.687
  238        1.239   2.454   0.000   3.693
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.455   0.000   3.693
  242        1.239   2.450   0.000   3.689
  243        1.240   2.450   0.000   3.690
  244        1.246   2.435   0.000   3.681
  245        1.244   2.442   0.000   3.686
  246        1.239   2.447   0.000   3.686
  247        1.241   2.455   0.000   3.696
  248        1.252   2.402   0.000   3.654
  249        1.240   2.453   0.000   3.693
  250        1.241   2.454   0.000   3.695
  251        1.253   2.400   0.000   3.652
  252        1.239   2.451   0.000   3.691
  253        1.239   2.456   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.453   0.000   3.693
  258        1.239   2.452   0.000   3.692
  259        1.248   2.430   0.000   3.678
  260        1.243   2.449   0.000   3.692
  261        1.239   2.451   0.000   3.691
  262        1.241   2.450   0.000   3.691
  263        1.245   2.449   0.000   3.694
  264        1.239   2.456   0.000   3.695
  265        1.255   2.405   0.000   3.660
  266        1.247   2.455   0.000   3.702
  267        1.240   2.453   0.000   3.692
  268        1.242   2.454   0.000   3.696
  269        1.240   2.454   0.000   3.694
  270        1.239   2.453   0.000   3.693
  271        1.240   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        1.242   2.453   0.000   3.695
  275        1.239   2.453   0.000   3.692
  276        1.239   2.450   0.000   3.689
  277        1.239   2.455   0.000   3.693
  278        1.239   2.451   0.000   3.690
  279        1.239   2.453   0.000   3.692
  280        1.245   2.461   0.000   3.706
  281        1.239   2.450   0.000   3.689
  282        1.240   2.450   0.000   3.689
  283        1.241   2.462   0.000   3.703
  284        1.239   2.446   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.456   0.000   3.696
  287        1.239   2.449   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.240   2.458   0.000   3.698
  290        1.239   2.455   0.000   3.694
  291        1.239   2.451   0.000   3.690
  292        1.239   2.454   0.000   3.693
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.457   0.000   3.696
  296        1.239   2.450   0.000   3.689
  297        1.239   2.452   0.000   3.691
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.692
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.169 575.647  56.522 969.338



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000   0.000  -0.000   0.000
    3        0.000  -0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000  -0.000   0.000  -0.000
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000   0.000  -0.000
    9        0.000  -0.000   0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000   0.000   0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15        0.000   0.000  -0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000  -0.000  -0.000   0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000  -0.000   0.000
   31        0.000  -0.000  -0.000   0.000
   32       -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34       -0.000  -0.000   0.000  -0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000  -0.000   0.000
   39       -0.000   0.000  -0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000  -0.000   0.000
   42        0.000   0.000  -0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.000   0.000  -0.000   0.000
   45        0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000  -0.000   0.000
   49       -0.000  -0.000  -0.000  -0.000
   50        0.000   0.000  -0.000   0.000
   51        0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000  -0.000  -0.000
   53       -0.000   0.000  -0.000   0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59        0.000   0.000  -0.000   0.000
   60        0.000   0.000  -0.000   0.000
   61       -0.000  -0.000  -0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000  -0.000  -0.000  -0.000
   64        0.000  -0.000  -0.000   0.000
   65        0.000  -0.000   0.000   0.000
   66        0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68        0.000  -0.000   0.000  -0.000
   69        0.000  -0.000  -0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000   0.000  -0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77        0.000  -0.000   0.000   0.000
   78        0.000  -0.000   0.000   0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.000  -0.000   0.000
   82       -0.000   0.000   0.000  -0.000
   83        0.000  -0.000   0.000   0.000
   84       -0.000  -0.000  -0.000  -0.000
   85        0.000   0.000  -0.000   0.000
   86        0.000  -0.000   0.000   0.000
   87       -0.000   0.000  -0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000  -0.000   0.000
   90       -0.000   0.000  -0.000  -0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000  -0.000   0.000
   95        0.000   0.000  -0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000  -0.000   0.000
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000  -0.000  -0.000
  101       -0.000   0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000   0.000  -0.000   0.000
  108       -0.000  -0.000   0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110        0.000   0.000  -0.000   0.000
  111        0.000  -0.000  -0.000  -0.000
  112       -0.000  -0.000  -0.000  -0.000
  113        0.000   0.000  -0.000   0.000
  114        0.000  -0.000   0.000   0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000  -0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000  -0.000   0.000   0.000
  119        0.000   0.000  -0.000   0.000
  120       -0.000   0.000  -0.000   0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123       -0.000  -0.000   0.000   0.000
  124        0.000   0.000   0.000   0.000
  125       -0.000  -0.000  -0.000  -0.000
  126        0.000   0.000  -0.000   0.000
  127       -0.000  -0.000  -0.000  -0.000
  128        0.000  -0.000   0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000  -0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133        0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000  -0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138       -0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000   0.000   0.000  -0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000   0.000  -0.000   0.000
  143       -0.000  -0.000  -0.000  -0.000
  144        0.000   0.000  -0.000   0.000
  145       -0.000   0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150        0.000   0.000  -0.000   0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155       -0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157       -0.000  -0.000   0.000  -0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000  -0.000   0.000  -0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168        0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172       -0.000  -0.000   0.000  -0.000
  173        0.000   0.000   0.000   0.000
  174        0.000  -0.000   0.000  -0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000   0.000   0.000   0.000
  181        0.000  -0.000   0.000  -0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000  -0.000   0.000  -0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201        0.000   0.000   0.000   0.000
  202        0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204       -0.000  -0.000   0.000  -0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207        0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209       -0.000  -0.000   0.000  -0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213        0.000  -0.000   0.000  -0.000
  214        0.000  -0.000   0.000  -0.000
  215        0.000   0.000   0.000   0.000
  216       -0.000  -0.000   0.000  -0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223       -0.000  -0.000   0.000  -0.000
  224        0.000   0.000   0.000   0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000   0.000   0.000   0.000
  227        0.000  -0.000   0.000  -0.000
  228        0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000   0.000   0.000   0.000
  231        0.000  -0.000   0.000  -0.000
  232        0.000   0.000   0.000   0.000
  233       -0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235       -0.000  -0.000   0.000  -0.000
  236        0.000   0.000   0.000   0.000
  237        0.000   0.000   0.000   0.000
  238        0.000   0.000   0.000   0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241       -0.000  -0.000   0.000  -0.000
  242        0.000  -0.000   0.000  -0.000
  243       -0.000  -0.000   0.000  -0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000  -0.000   0.000  -0.000
  247        0.000  -0.000   0.000  -0.000
  248       -0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250       -0.000   0.000   0.000   0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000  -0.000   0.000  -0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000  -0.000   0.000  -0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000   0.000   0.000   0.000
  259       -0.000   0.000   0.000   0.000
  260        0.000  -0.000   0.000  -0.000
  261        0.000   0.000   0.000   0.000
  262        0.000  -0.000   0.000  -0.000
  263        0.000  -0.000   0.000  -0.000
  264        0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266        0.000   0.000   0.000   0.000
  267        0.000  -0.000   0.000  -0.000
  268       -0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000  -0.000   0.000  -0.000
  273       -0.000  -0.000   0.000  -0.000
  274        0.000   0.000   0.000   0.000
  275       -0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000   0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282       -0.000  -0.000   0.000  -0.000
  283        0.000   0.000   0.000   0.000
  284        0.000  -0.000   0.000  -0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000   0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293       -0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297       -0.000  -0.000   0.000  -0.000
  298        0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1375: real time      0.1393
    FORLOC:  cpu time      0.0575: real time      0.0577
    FORNL :  cpu time      1.8045: real time      1.8141
    FORCOR:  cpu time      1.1661: real time      1.1870
    FORHAR:  cpu time      0.0714: real time      0.0716
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.68101083 eV

  energy  without entropy=    -1811.68101081  energy(sigma->0) =    -1811.68101082
 
 d Force = 0.7698652E-01[ 0.118E-01, 0.142E+00]  d Energy = 0.7821594E-01-0.123E-02
 d Force =-0.8743668E+00[-0.109E+01,-0.663E+00]  d Ewald  =-0.8744586E+00 0.918E-04


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


    POTLOK:  cpu time      1.1429: real time      1.1465


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.388467    0.072492
  FORCE total and by dimension    1.255600    0.350549
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.078216  1 .order   -0.076987   -0.142219   -0.011754
  (g-gl).g = 0.133E+00      g.g   = 0.132E+00  gl.gl    = 0.220E+00
 g(Force)  = 0.132E+00   g(Stress)= 0.000E+00 ortho     =-0.526E-03
 gamma     =   0.60306
 trial     =   1.07937
 opt step  =   1.17099  (harmonic =   1.17661) maximal distance =0.02558557
 next E    = -1811.681510   (d E  =  -0.07872)


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


    WAVPRE:  cpu time      0.0609: real time      0.0667
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135805.80 KBytes
  max/ min on nodes  :       7010.15       4298.51

    ORTHCH:  cpu time      0.7086: real time      0.7128
     LOOP+:  cpu time     40.3081: real time     40.5876


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


    POTLOK:  cpu time      0.1428: real time      0.1438
    SETDIJ:  cpu time      0.9908: real time      0.9933
     EDDAV:  cpu time      7.0104: real time      7.0611
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1371: real time      0.1378
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      8.2852: real time      8.3400

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.3104620E-03  (-0.2435643E-01)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8230537 magnetization      -0.0000076

  free energy =  -0.181168126476E+04  energy without entropy=  -0.181168126473E+04


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




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


    POTLOK:  cpu time      0.1433: real time      0.1442
    SETDIJ:  cpu time      1.0081: real time      1.0138
    EDDIAG:  cpu time      0.7484: real time      0.7528
  RMM-DIIS:  cpu time      3.4552: real time      3.4809
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1359: real time      0.1364
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.6520: real time      5.6901

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3242188E-03  (-0.4023348E-03)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8232248 magnetization      -0.0000060

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0147
  1.0147

  free energy =  -0.181168158898E+04  energy without entropy=  -0.181168158895E+04


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      0.9967: real time      0.9990
    EDDIAG:  cpu time      0.7471: real time      0.7514
  RMM-DIIS:  cpu time      2.6515: real time      2.6690
    ORTHCH:  cpu time      0.1566: real time      0.1575
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6976: real time      4.7237

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.3594582E-04  (-0.5977245E-04)
 number of electron    1199.9999873 magnetization      -0.0000000
 augmentation part      -31.8232248 magnetization      -0.0000060

  free energy =  -0.181168162493E+04  energy without entropy=  -0.181168162490E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.769
    2        1.004   1.378   0.370   2.753
    3        1.005   1.387   0.374   2.767
    4        1.011   1.411   0.384   2.806
    5        1.007   1.395   0.378   2.780
    6        1.005   1.386   0.374   2.765
    7        1.007   1.395   0.378   2.779
    8        1.006   1.390   0.376   2.772
    9        1.005   1.383   0.373   2.760
   10        1.009   1.408   0.384   2.801
   11        1.004   1.380   0.371   2.756
   12        1.005   1.386   0.374   2.764
   13        1.010   1.404   0.381   2.796
   14        1.005   1.389   0.375   2.770
   15        1.006   1.389   0.375   2.770
   16        1.011   1.400   0.387   2.798
   17        1.005   1.390   0.376   2.772
   18        1.006   1.387   0.374   2.767
   19        1.019   1.419   0.398   2.836
   20        1.005   1.327   0.354   2.686
   21        1.008   1.400   0.380   2.788
   22        1.008   1.398   0.381   2.788
   23        1.008   1.375   0.368   2.751
   24        1.006   1.393   0.377   2.777
   25        1.011   1.415   0.389   2.815
   26        1.002   1.320   0.352   2.674
   27        1.006   1.389   0.375   2.770
   28        1.008   1.396   0.379   2.782
   29        1.005   1.385   0.373   2.763
   30        1.005   1.383   0.372   2.759
   31        1.013   1.401   0.388   2.802
   32        1.007   1.395   0.378   2.780
   33        1.006   1.390   0.376   2.772
   34        1.021   1.395   0.387   2.803
   35        0.998   1.355   0.365   2.718
   36        1.007   1.395   0.377   2.779
   37        1.035   1.347   0.370   2.752
   38        1.023   1.408   0.386   2.817
   39        1.003   1.376   0.370   2.749
   40        1.022   1.367   0.372   2.761
   41        1.021   1.409   0.386   2.817
   42        1.002   1.365   0.366   2.732
   43        1.011   1.408   0.384   2.803
   44        1.007   1.393   0.377   2.776
   45        1.006   1.392   0.377   2.775
   46        1.005   1.387   0.375   2.768
   47        1.005   1.389   0.375   2.769
   48        1.005   1.384   0.373   2.762
   49        1.012   1.399   0.387   2.799
   50        1.005   1.385   0.373   2.763
   51        1.005   1.387   0.374   2.766
   52        1.009   1.414   0.395   2.819
   53        1.007   1.395   0.378   2.781
   54        1.008   1.405   0.383   2.796
   55        1.026   1.392   0.385   2.803
   56        0.998   1.367   0.374   2.739
   57        1.004   1.373   0.369   2.745
   58        1.003   1.384   0.375   2.762
   59        1.006   1.386   0.373   2.765
   60        1.006   1.392   0.376   2.775
   61        1.005   1.389   0.375   2.770
   62        1.006   1.392   0.377   2.775
   63        1.005   1.387   0.374   2.766
   64        1.011   1.410   0.384   2.804
   65        1.006   1.395   0.378   2.779
   66        1.004   1.383   0.372   2.759
   67        1.006   1.392   0.377   2.776
   68        1.006   1.394   0.377   2.778
   69        1.005   1.387   0.374   2.767
   70        1.012   1.417   0.387   2.816
   71        1.005   1.383   0.373   2.761
   72        1.006   1.394   0.377   2.777
   73        1.008   1.399   0.380   2.787
   74        1.004   1.378   0.370   2.752
   75        1.006   1.393   0.377   2.777
   76        1.005   1.385   0.374   2.763
   77        1.006   1.394   0.378   2.778
   78        1.005   1.387   0.374   2.766
   79        1.004   1.382   0.372   2.758
   80        1.009   1.411   0.386   2.807
   81        1.005   1.381   0.372   2.757
   82        1.006   1.388   0.375   2.769
   83        1.007   1.387   0.374   2.768
   84        1.006   1.389   0.375   2.771
   85        1.006   1.390   0.376   2.772
   86        1.009   1.407   0.383   2.799
   87        1.005   1.380   0.371   2.756
   88        1.006   1.392   0.376   2.775
   89        1.006   1.394   0.378   2.778
   90        1.006   1.393   0.377   2.776
   91        1.006   1.394   0.377   2.778
   92        1.008   1.400   0.381   2.789
   93        1.005   1.387   0.374   2.767
   94        1.010   1.396   0.386   2.792
   95        1.010   1.390   0.385   2.785
   96        1.003   1.375   0.369   2.748
   97        1.006   1.390   0.377   2.774
   98        1.005   1.270   0.388   2.663
   99        1.009   1.407   0.384   2.800
  100        1.006   1.382   0.373   2.762
  101        1.018   1.393   0.383   2.794
  102        1.007   1.396   0.379   2.782
  103        1.006   1.390   0.376   2.772
  104        1.009   1.405   0.383   2.797
  105        1.005   1.381   0.371   2.757
  106        1.004   1.380   0.371   2.755
  107        1.004   1.380   0.372   2.756
  108        1.006   1.388   0.375   2.769
  109        1.011   1.391   0.383   2.784
  110        1.004   1.376   0.378   2.757
  111        1.005   1.385   0.373   2.763
  112        1.006   1.387   0.384   2.777
  113        1.008   1.358   0.372   2.738
  114        1.009   1.402   0.381   2.792
  115        0.998   1.303   0.348   2.649
  116        1.036   1.439   0.431   2.906
  117        1.002   1.378   0.373   2.753
  118        1.005   1.381   0.373   2.758
  119        1.001   1.356   0.362   2.718
  120        1.008   1.401   0.380   2.789
  121        1.005   1.387   0.374   2.766
  122        1.005   1.382   0.373   2.760
  123        1.006   1.390   0.376   2.772
  124        1.005   1.388   0.375   2.768
  125        1.006   1.392   0.377   2.774
  126        1.006   1.391   0.376   2.772
  127        1.006   1.391   0.376   2.774
  128        1.004   1.378   0.372   2.754
  129        1.006   1.393   0.377   2.776
  130        1.008   1.399   0.381   2.788
  131        1.006   1.396   0.381   2.783
  132        1.005   1.383   0.373   2.761
  133        1.008   1.400   0.382   2.790
  134        1.005   1.391   0.378   2.774
  135        1.004   1.377   0.370   2.751
  136        1.006   1.390   0.376   2.772
  137        1.008   1.403   0.381   2.791
  138        1.005   1.386   0.374   2.765
  139        1.005   1.386   0.374   2.765
  140        1.007   1.399   0.380   2.786
  141        1.006   1.389   0.375   2.770
  142        1.005   1.383   0.372   2.761
  143        1.006   1.389   0.375   2.770
  144        1.005   1.385   0.373   2.763
  145        1.006   1.389   0.375   2.770
  146        1.009   1.408   0.383   2.801
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.007   1.397   0.379   2.783
  150        1.006   1.388   0.374   2.767
  151        1.239   2.452   0.000   3.691
  152        1.239   2.458   0.000   3.697
  153        1.239   2.451   0.000   3.690
  154        1.239   2.450   0.000   3.689
  155        1.240   2.453   0.000   3.692
  156        1.239   2.453   0.000   3.693
  157        1.239   2.451   0.000   3.691
  158        1.240   2.451   0.000   3.690
  159        1.239   2.452   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.458   0.000   3.698
  162        1.239   2.453   0.000   3.692
  163        1.239   2.451   0.000   3.690
  164        1.239   2.457   0.000   3.696
  165        1.239   2.451   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.452   0.000   3.692
  170        1.243   2.463   0.000   3.706
  171        1.241   2.443   0.000   3.684
  172        1.240   2.454   0.000   3.694
  173        1.245   2.434   0.000   3.680
  174        1.240   2.445   0.000   3.685
  175        1.240   2.452   0.000   3.691
  176        1.243   2.461   0.000   3.704
  177        1.241   2.441   0.000   3.681
  178        1.239   2.453   0.000   3.693
  179        1.239   2.456   0.000   3.695
  180        1.239   2.452   0.000   3.692
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.450   0.000   3.690
  184        1.240   2.449   0.000   3.689
  185        1.248   2.427   0.000   3.675
  186        1.240   2.444   0.000   3.684
  187        1.242   2.444   0.000   3.686
  188        1.257   2.405   0.000   3.662
  189        1.241   2.465   0.000   3.707
  190        1.241   2.439   0.000   3.680
  191        1.255   2.404   0.000   3.659
  192        1.241   2.464   0.000   3.705
  193        1.240   2.451   0.000   3.691
  194        1.240   2.447   0.000   3.686
  195        1.240   2.451   0.000   3.690
  196        1.239   2.451   0.000   3.690
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.449   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.450   0.000   3.690
  202        1.240   2.456   0.000   3.696
  203        1.239   2.450   0.000   3.689
  204        1.240   2.448   0.000   3.688
  205        1.241   2.439   0.000   3.680
  206        1.246   2.454   0.000   3.701
  207        1.240   2.447   0.000   3.687
  208        1.239   2.456   0.000   3.695
  209        1.240   2.448   0.000   3.688
  210        1.240   2.446   0.000   3.686
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.453   0.000   3.692
  214        1.240   2.449   0.000   3.688
  215        1.239   2.453   0.000   3.692
  216        1.239   2.452   0.000   3.691
  217        1.239   2.450   0.000   3.689
  218        1.239   2.451   0.000   3.690
  219        1.239   2.453   0.000   3.693
  220        1.239   2.454   0.000   3.693
  221        1.239   2.458   0.000   3.697
  222        1.239   2.451   0.000   3.690
  223        1.239   2.455   0.000   3.694
  224        1.239   2.455   0.000   3.694
  225        1.239   2.449   0.000   3.689
  226        1.243   2.450   0.000   3.693
  227        1.239   2.452   0.000   3.691
  228        1.239   2.453   0.000   3.692
  229        1.242   2.457   0.000   3.699
  230        1.240   2.446   0.000   3.687
  231        1.239   2.450   0.000   3.689
  232        1.239   2.457   0.000   3.696
  233        1.240   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.448   0.000   3.687
  238        1.239   2.454   0.000   3.693
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.455   0.000   3.693
  242        1.239   2.450   0.000   3.689
  243        1.239   2.450   0.000   3.690
  244        1.246   2.435   0.000   3.681
  245        1.244   2.442   0.000   3.686
  246        1.239   2.447   0.000   3.686
  247        1.241   2.456   0.000   3.697
  248        1.252   2.402   0.000   3.654
  249        1.240   2.453   0.000   3.693
  250        1.241   2.454   0.000   3.695
  251        1.253   2.400   0.000   3.653
  252        1.239   2.451   0.000   3.690
  253        1.239   2.456   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.452   0.000   3.694
  257        1.239   2.453   0.000   3.693
  258        1.239   2.452   0.000   3.692
  259        1.248   2.430   0.000   3.678
  260        1.243   2.449   0.000   3.692
  261        1.239   2.451   0.000   3.691
  262        1.241   2.449   0.000   3.690
  263        1.245   2.450   0.000   3.694
  264        1.239   2.456   0.000   3.695
  265        1.255   2.405   0.000   3.659
  266        1.247   2.456   0.000   3.702
  267        1.240   2.453   0.000   3.692
  268        1.242   2.454   0.000   3.696
  269        1.240   2.454   0.000   3.694
  270        1.239   2.453   0.000   3.693
  271        1.240   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        1.242   2.453   0.000   3.695
  275        1.239   2.453   0.000   3.692
  276        1.239   2.450   0.000   3.689
  277        1.239   2.455   0.000   3.693
  278        1.239   2.451   0.000   3.690
  279        1.239   2.453   0.000   3.692
  280        1.245   2.461   0.000   3.706
  281        1.239   2.450   0.000   3.689
  282        1.240   2.450   0.000   3.690
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.456   0.000   3.696
  287        1.239   2.449   0.000   3.689
  288        1.239   2.452   0.000   3.691
  289        1.240   2.458   0.000   3.698
  290        1.239   2.455   0.000   3.694
  291        1.239   2.451   0.000   3.690
  292        1.239   2.454   0.000   3.693
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.456   0.000   3.695
  296        1.239   2.450   0.000   3.689
  297        1.239   2.452   0.000   3.691
  298        1.240   2.453   0.000   3.693
  299        1.239   2.452   0.000   3.692
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.168 575.648  56.523 969.339



 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      0.0570: real time      0.0571
    FORNL :  cpu time      1.7944: real time      1.8043
    FORCOR:  cpu time      1.1923: real time      1.1954
    FORHAR:  cpu time      0.0701: real time      0.0703
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.68162493 eV

  energy  without entropy=    -1811.68162490  energy(sigma->0) =    -1811.68162491
 
 d Force = 0.5103193E-03[ 0.229E-04, 0.998E-03]  d Energy = 0.6140935E-03-0.104E-03
 d Force =-0.9369079E-01[-0.952E-01,-0.922E-01]  d Ewald  =-0.9369240E-01 0.161E-05


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


    POTLOK:  cpu time      1.1574: real time      1.1626


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.440486    0.077958
  FORCE total and by dimension    1.350278    0.395944
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0614: real time      0.0671
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135811.29 KBytes
  max/ min on nodes  :       7007.46       4296.34

    ORTHCH:  cpu time      0.7833: real time      0.7875
     LOOP+:  cpu time     23.9326: real time     24.0986


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


    POTLOK:  cpu time      0.1421: real time      0.1432
    SETDIJ:  cpu time      0.9887: real time      0.9910
     EDDAV:  cpu time      5.9984: real time      6.0661
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.1366: real time      0.1371
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.2698: real time      7.3415

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.2202570E-01  (-0.2545196E+01)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8194098 magnetization      -0.0000026

  free energy =  -0.181170361467E+04  energy without entropy=  -0.181170361466E+04


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




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1776: real time      0.1788
    SETDIJ:  cpu time      0.9952: real time      0.9976
    EDDIAG:  cpu time      0.7558: real time      0.7601
  RMM-DIIS:  cpu time      3.4535: real time      3.4765
    ORTHCH:  cpu time      0.1558: real time      0.1568
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1671: real time      0.1677
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.7093: real time      5.7416

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3074762E-01  (-0.3939162E-01)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8172498 magnetization       0.0000060

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

  free energy =  -0.181173436230E+04  energy without entropy=  -0.181173436229E+04


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1662
    SETDIJ:  cpu time      0.9903: real time      0.9929
    EDDIAG:  cpu time      0.8033: real time      0.8104
  RMM-DIIS:  cpu time      3.6502: real time      3.6754
    ORTHCH:  cpu time      0.1584: real time      0.1594
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1374: real time      0.1379
    MIXING:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.8872: real time      5.9464

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.2888356E-02  (-0.5554767E-02)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8174299 magnetization      -0.0000022

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

  free energy =  -0.181173725066E+04  energy without entropy=  -0.181173725065E+04


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1448: real time      0.1458
    SETDIJ:  cpu time      0.9918: real time      0.9943
    EDDIAG:  cpu time      0.7361: real time      0.7404
  RMM-DIIS:  cpu time      3.4392: real time      3.4618
    ORTHCH:  cpu time      0.1564: real time      0.1573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1374: real time      0.1379
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6100: real time      5.6420

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.1301704E-02  (-0.7574043E-03)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8195963 magnetization      -0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4415
  2.1251  0.9285  1.2710

  free energy =  -0.181173594895E+04  energy without entropy=  -0.181173594895E+04


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1558: real time      0.1579
    SETDIJ:  cpu time      0.9793: real time      0.9835
    EDDIAG:  cpu time      0.7470: real time      0.7519
  RMM-DIIS:  cpu time      3.5197: real time      3.5441
    ORTHCH:  cpu time      0.1566: real time      0.1576
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1364: real time      0.1369
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6991: real time      5.7361

 eigenvalue-minimisations  :  3412
 total energy-change (2. order) :-0.7336428E-05  (-0.2356208E-03)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8202760 magnetization      -0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4476
  2.1873  1.3617  1.3617  0.8795

  free energy =  -0.181173595629E+04  energy without entropy=  -0.181173595628E+04


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1429: real time      0.1439
    SETDIJ:  cpu time      0.9888: real time      0.9913
    EDDIAG:  cpu time      0.7394: real time      0.7441
  RMM-DIIS:  cpu time      2.5295: real time      2.5472
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.5585: real time      4.5853

 eigenvalue-minimisations  :  2355
 total energy-change (2. order) :-0.3575864E-04  (-0.4802673E-04)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8202760 magnetization      -0.0000016

  free energy =  -0.181173599205E+04  energy without entropy=  -0.181173599204E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.388   0.375   2.769
    2        1.003   1.375   0.369   2.748
    3        1.005   1.386   0.374   2.765
    4        1.010   1.408   0.383   2.802
    5        1.006   1.393   0.377   2.776
    6        1.005   1.385   0.373   2.763
    7        1.007   1.401   0.381   2.789
    8        1.006   1.391   0.376   2.773
    9        1.005   1.383   0.372   2.760
   10        1.010   1.414   0.386   2.810
   11        1.004   1.380   0.371   2.755
   12        1.005   1.384   0.373   2.761
   13        1.010   1.404   0.381   2.795
   14        1.005   1.390   0.376   2.771
   15        1.005   1.386   0.373   2.764
   16        1.012   1.404   0.390   2.805
   17        1.004   1.384   0.373   2.762
   18        1.006   1.390   0.375   2.772
   19        1.020   1.423   0.400   2.843
   20        1.004   1.325   0.354   2.683
   21        1.008   1.400   0.380   2.788
   22        1.008   1.396   0.380   2.784
   23        1.009   1.379   0.371   2.759
   24        1.007   1.395   0.378   2.780
   25        1.011   1.413   0.388   2.812
   26        1.002   1.323   0.353   2.678
   27        1.006   1.390   0.376   2.771
   28        1.008   1.399   0.381   2.788
   29        1.004   1.379   0.371   2.754
   30        1.005   1.386   0.374   2.764
   31        1.014   1.401   0.388   2.803
   32        1.006   1.393   0.377   2.776
   33        1.006   1.391   0.376   2.774
   34        1.021   1.394   0.386   2.801
   35        0.998   1.357   0.367   2.722
   36        1.008   1.395   0.377   2.780
   37        1.037   1.349   0.372   2.758
   38        1.025   1.417   0.390   2.832
   39        1.004   1.378   0.372   2.753
   40        1.022   1.364   0.371   2.756
   41        1.021   1.414   0.389   2.824
   42        1.002   1.365   0.365   2.732
   43        1.011   1.408   0.384   2.804
   44        1.007   1.393   0.377   2.777
   45        1.006   1.390   0.376   2.772
   46        1.005   1.384   0.374   2.763
   47        1.005   1.385   0.373   2.763
   48        1.005   1.382   0.372   2.759
   49        1.013   1.400   0.388   2.801
   50        1.006   1.389   0.376   2.770
   51        1.006   1.388   0.375   2.769
   52        1.007   1.404   0.390   2.801
   53        1.007   1.395   0.378   2.779
   54        1.008   1.405   0.383   2.796
   55        1.024   1.387   0.383   2.794
   56        0.999   1.372   0.376   2.747
   57        1.004   1.376   0.370   2.750
   58        1.004   1.386   0.375   2.765
   59        1.006   1.387   0.374   2.767
   60        1.007   1.397   0.379   2.782
   61        1.006   1.390   0.376   2.772
   62        1.006   1.390   0.375   2.771
   63        1.005   1.385   0.373   2.763
   64        1.010   1.408   0.383   2.801
   65        1.006   1.393   0.377   2.777
   66        1.005   1.386   0.374   2.765
   67        1.007   1.394   0.378   2.778
   68        1.006   1.392   0.376   2.774
   69        1.005   1.385   0.373   2.764
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.007   1.394   0.378   2.779
   73        1.008   1.398   0.379   2.785
   74        1.004   1.382   0.372   2.759
   75        1.006   1.393   0.377   2.777
   76        1.004   1.380   0.372   2.756
   77        1.006   1.394   0.378   2.778
   78        1.005   1.389   0.375   2.769
   79        1.005   1.384   0.374   2.763
   80        1.010   1.412   0.386   2.808
   81        1.005   1.382   0.372   2.759
   82        1.006   1.391   0.376   2.773
   83        1.006   1.386   0.374   2.766
   84        1.006   1.388   0.375   2.768
   85        1.006   1.392   0.376   2.774
   86        1.009   1.404   0.382   2.794
   87        1.005   1.384   0.373   2.762
   88        1.005   1.388   0.375   2.769
   89        1.006   1.395   0.378   2.780
   90        1.006   1.390   0.375   2.771
   91        1.006   1.394   0.377   2.777
   92        1.008   1.398   0.380   2.785
   93        1.005   1.388   0.375   2.768
   94        1.010   1.396   0.386   2.792
   95        1.010   1.397   0.388   2.795
   96        1.003   1.371   0.367   2.741
   97        1.006   1.391   0.377   2.774
   98        1.002   1.265   0.387   2.654
   99        1.009   1.407   0.384   2.799
  100        1.006   1.383   0.374   2.763
  101        1.019   1.397   0.385   2.800
  102        1.007   1.397   0.379   2.783
  103        1.006   1.392   0.377   2.775
  104        1.008   1.401   0.381   2.791
  105        1.004   1.380   0.371   2.755
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.372   2.754
  108        1.006   1.388   0.374   2.768
  109        1.010   1.386   0.381   2.777
  110        1.004   1.381   0.381   2.766
  111        1.005   1.384   0.373   2.761
  112        1.006   1.392   0.387   2.785
  113        1.008   1.360   0.373   2.742
  114        1.008   1.398   0.379   2.785
  115        0.998   1.307   0.350   2.655
  116        1.035   1.434   0.429   2.897
  117        1.002   1.377   0.372   2.751
  118        1.005   1.384   0.374   2.764
  119        1.000   1.354   0.361   2.716
  120        1.008   1.399   0.379   2.787
  121        1.005   1.382   0.372   2.759
  122        1.005   1.383   0.373   2.761
  123        1.006   1.389   0.375   2.769
  124        1.004   1.381   0.372   2.757
  125        1.005   1.389   0.376   2.770
  126        1.005   1.385   0.373   2.764
  127        1.006   1.389   0.375   2.769
  128        1.004   1.380   0.373   2.757
  129        1.007   1.393   0.377   2.776
  130        1.008   1.401   0.382   2.791
  131        1.006   1.395   0.380   2.781
  132        1.005   1.387   0.374   2.766
  133        1.009   1.405   0.384   2.797
  134        1.005   1.393   0.379   2.777
  135        1.004   1.380   0.371   2.755
  136        1.005   1.387   0.374   2.767
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.766
  140        1.007   1.396   0.378   2.781
  141        1.006   1.392   0.377   2.774
  142        1.006   1.387   0.374   2.767
  143        1.006   1.389   0.376   2.771
  144        1.005   1.389   0.375   2.769
  145        1.005   1.385   0.373   2.764
  146        1.008   1.405   0.382   2.795
  147        1.005   1.388   0.375   2.768
  148        1.005   1.386   0.374   2.765
  149        1.006   1.394   0.378   2.778
  150        1.006   1.390   0.375   2.771
  151        1.239   2.452   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.689
  154        1.239   2.450   0.000   3.689
  155        1.240   2.453   0.000   3.692
  156        1.239   2.453   0.000   3.692
  157        1.239   2.451   0.000   3.690
  158        1.240   2.451   0.000   3.691
  159        1.239   2.452   0.000   3.691
  160        1.239   2.451   0.000   3.690
  161        1.239   2.458   0.000   3.697
  162        1.239   2.453   0.000   3.692
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.453   0.000   3.694
  170        1.244   2.461   0.000   3.705
  171        1.241   2.443   0.000   3.684
  172        1.240   2.454   0.000   3.694
  173        1.246   2.436   0.000   3.682
  174        1.240   2.448   0.000   3.687
  175        1.240   2.451   0.000   3.691
  176        1.243   2.461   0.000   3.704
  177        1.241   2.441   0.000   3.682
  178        1.239   2.452   0.000   3.691
  179        1.239   2.455   0.000   3.694
  180        1.239   2.452   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.450   0.000   3.689
  183        1.240   2.451   0.000   3.691
  184        1.240   2.451   0.000   3.690
  185        1.246   2.431   0.000   3.677
  186        1.241   2.443   0.000   3.683
  187        1.242   2.445   0.000   3.687
  188        1.257   2.405   0.000   3.662
  189        1.241   2.465   0.000   3.707
  190        1.241   2.440   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.453   0.000   3.692
  194        1.240   2.448   0.000   3.687
  195        1.240   2.450   0.000   3.690
  196        1.239   2.449   0.000   3.689
  197        1.239   2.452   0.000   3.692
  198        1.239   2.449   0.000   3.689
  199        1.241   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.690
  202        1.240   2.457   0.000   3.697
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.689
  205        1.241   2.439   0.000   3.680
  206        1.246   2.454   0.000   3.700
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.449   0.000   3.688
  210        1.240   2.447   0.000   3.686
  211        1.239   2.450   0.000   3.690
  212        1.239   2.452   0.000   3.692
  213        1.239   2.452   0.000   3.691
  214        1.239   2.449   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.452   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   2.453   0.000   3.693
  220        1.239   2.454   0.000   3.694
  221        1.239   2.458   0.000   3.697
  222        1.239   2.449   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.455   0.000   3.694
  225        1.239   2.449   0.000   3.688
  226        1.243   2.449   0.000   3.691
  227        1.239   2.452   0.000   3.691
  228        1.239   2.453   0.000   3.692
  229        1.242   2.458   0.000   3.700
  230        1.240   2.446   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.461   0.000   3.700
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.688
  238        1.239   2.454   0.000   3.693
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.454   0.000   3.692
  242        1.239   2.449   0.000   3.688
  243        1.239   2.453   0.000   3.692
  244        1.247   2.435   0.000   3.682
  245        1.244   2.442   0.000   3.686
  246        1.239   2.447   0.000   3.686
  247        1.241   2.454   0.000   3.695
  248        1.252   2.402   0.000   3.654
  249        1.240   2.454   0.000   3.694
  250        1.241   2.455   0.000   3.696
  251        1.252   2.401   0.000   3.654
  252        1.239   2.450   0.000   3.690
  253        1.239   2.457   0.000   3.697
  254        1.240   2.448   0.000   3.688
  255        1.239   2.449   0.000   3.688
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.451   0.000   3.691
  259        1.248   2.431   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.241   2.452   0.000   3.693
  263        1.245   2.452   0.000   3.697
  264        1.239   2.455   0.000   3.695
  265        1.255   2.405   0.000   3.660
  266        1.247   2.454   0.000   3.701
  267        1.240   2.451   0.000   3.691
  268        1.242   2.454   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.453   0.000   3.693
  271        1.240   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.454   0.000   3.693
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.692
  278        1.239   2.451   0.000   3.690
  279        1.239   2.455   0.000   3.695
  280        1.245   2.462   0.000   3.707
  281        1.239   2.449   0.000   3.688
  282        1.240   2.450   0.000   3.689
  283        1.241   2.461   0.000   3.702
  284        1.239   2.445   0.000   3.685
  285        1.240   2.446   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.450   0.000   3.689
  288        1.239   2.451   0.000   3.691
  289        1.240   2.458   0.000   3.697
  290        1.239   2.454   0.000   3.694
  291        1.239   2.452   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.451   0.000   3.691
  299        1.239   2.452   0.000   3.691
  300        1.239   2.453   0.000   3.693
--------------------------------------------------
tot        337.162 575.651  56.525 969.338



 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      0.1297
    FORLOC:  cpu time      0.0591: real time      0.0630
    FORNL :  cpu time      1.7985: real time      1.8089
    FORCOR:  cpu time      1.1785: real time      1.1819
    FORHAR:  cpu time      0.0707: real time      0.0710
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.73599205 eV

  energy  without entropy=    -1811.73599204  energy(sigma->0) =    -1811.73599204
 
 d Force = 0.5353561E-01[ 0.103E-01, 0.967E-01]  d Energy = 0.5436712E-01-0.832E-03
 d Force =-0.3846904E+00[-0.517E+00,-0.252E+00]  d Ewald  =-0.3846447E+00-0.457E-04


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


    POTLOK:  cpu time      1.1388: real time      1.1424


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


 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     0.296811    0.056071
  FORCE total and by dimension    0.971184    0.294372
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.054367  1 .order   -0.053536   -0.096734   -0.010338
  (g-gl).g = 0.876E-01      g.g   = 0.880E-01  gl.gl    = 0.132E+00
 g(Force)  = 0.880E-01   g(Stress)= 0.000E+00 ortho     = 0.250E-03
 gamma     =   0.66287
 trial     =   1.09770
 opt step  =   1.22111  (harmonic =   1.22904) maximal distance =0.02304321
 next E    = -1811.736574   (d E  =  -0.05495)


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


    WAVPRE:  cpu time      0.0608: real time      0.0678
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135811.27 KBytes
  max/ min on nodes  :       7007.37       4296.91

    ORTHCH:  cpu time      0.7107: real time      0.7148
     LOOP+:  cpu time     39.9247: real time     40.2446


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


    POTLOK:  cpu time      0.1435: real time      0.1447
    SETDIJ:  cpu time      0.9920: real time      0.9944
     EDDAV:  cpu time      7.5682: real time      7.6216
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1375: real time      0.1382
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.8451: real time      8.9027

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.2664827E-03  (-0.3220299E-01)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8191438 magnetization       0.0000018

  free energy =  -0.181173622277E+04  energy without entropy=  -0.181173622277E+04


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1441: real time      0.1451
    SETDIJ:  cpu time      0.9932: real time      0.9955
    EDDIAG:  cpu time      0.7505: real time      0.7550
  RMM-DIIS:  cpu time      3.4432: real time      3.4721
    ORTHCH:  cpu time      0.1569: real time      0.1579
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1354: real time      0.1359
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6274: real time      5.6656

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.4183899E-03  (-0.5184694E-03)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8192755 magnetization       0.0000019

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0076
  1.0076

  free energy =  -0.181173664116E+04  energy without entropy=  -0.181173664116E+04


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1599: real time      0.1614
    SETDIJ:  cpu time      0.9904: real time      0.9929
    EDDIAG:  cpu time      0.7355: real time      0.7398
  RMM-DIIS:  cpu time      2.8109: real time      2.8341
    ORTHCH:  cpu time      0.1954: real time      0.1965
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.8935: real time      4.9261

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.4746002E-04  (-0.7592479E-04)
 number of electron    1199.9999882 magnetization      -0.0000000
 augmentation part      -31.8192755 magnetization       0.0000019

  free energy =  -0.181173668862E+04  energy without entropy=  -0.181173668862E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.388   0.375   2.769
    2        1.003   1.375   0.369   2.747
    3        1.005   1.386   0.374   2.764
    4        1.010   1.408   0.383   2.801
    5        1.006   1.393   0.377   2.776
    6        1.005   1.385   0.373   2.763
    7        1.008   1.401   0.381   2.790
    8        1.006   1.391   0.376   2.774
    9        1.005   1.383   0.372   2.760
   10        1.010   1.415   0.387   2.811
   11        1.004   1.380   0.371   2.755
   12        1.005   1.383   0.373   2.761
   13        1.010   1.404   0.381   2.795
   14        1.005   1.390   0.376   2.771
   15        1.005   1.385   0.373   2.763
   16        1.012   1.405   0.390   2.806
   17        1.004   1.383   0.373   2.761
   18        1.006   1.390   0.376   2.772
   19        1.020   1.423   0.400   2.843
   20        1.004   1.325   0.354   2.683
   21        1.008   1.400   0.380   2.788
   22        1.008   1.396   0.380   2.784
   23        1.009   1.380   0.371   2.760
   24        1.007   1.396   0.378   2.781
   25        1.011   1.413   0.388   2.811
   26        1.002   1.323   0.353   2.678
   27        1.006   1.390   0.376   2.772
   28        1.008   1.400   0.381   2.789
   29        1.004   1.379   0.371   2.753
   30        1.005   1.386   0.374   2.765
   31        1.014   1.401   0.388   2.803
   32        1.006   1.392   0.377   2.776
   33        1.006   1.392   0.376   2.774
   34        1.021   1.394   0.386   2.801
   35        0.998   1.358   0.367   2.723
   36        1.008   1.396   0.377   2.780
   37        1.037   1.349   0.373   2.759
   38        1.025   1.418   0.391   2.834
   39        1.004   1.378   0.372   2.754
   40        1.022   1.364   0.371   2.756
   41        1.021   1.415   0.389   2.825
   42        1.002   1.365   0.365   2.732
   43        1.011   1.409   0.384   2.804
   44        1.007   1.393   0.377   2.777
   45        1.006   1.390   0.376   2.772
   46        1.005   1.384   0.374   2.763
   47        1.005   1.384   0.373   2.762
   48        1.005   1.382   0.372   2.758
   49        1.013   1.400   0.388   2.801
   50        1.006   1.390   0.376   2.771
   51        1.006   1.388   0.375   2.769
   52        1.007   1.402   0.390   2.799
   53        1.007   1.395   0.378   2.779
   54        1.008   1.405   0.383   2.796
   55        1.024   1.386   0.383   2.793
   56        0.999   1.373   0.376   2.748
   57        1.004   1.376   0.370   2.750
   58        1.004   1.386   0.375   2.765
   59        1.006   1.387   0.374   2.767
   60        1.007   1.397   0.379   2.783
   61        1.006   1.390   0.376   2.772
   62        1.006   1.389   0.375   2.770
   63        1.005   1.385   0.373   2.763
   64        1.010   1.407   0.383   2.801
   65        1.006   1.393   0.377   2.776
   66        1.005   1.387   0.374   2.766
   67        1.007   1.394   0.378   2.779
   68        1.006   1.392   0.376   2.774
   69        1.005   1.385   0.373   2.763
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.007   1.394   0.378   2.779
   73        1.008   1.398   0.379   2.784
   74        1.005   1.383   0.372   2.760
   75        1.006   1.393   0.377   2.777
   76        1.004   1.380   0.371   2.755
   77        1.006   1.394   0.378   2.778
   78        1.006   1.389   0.375   2.770
   79        1.005   1.385   0.374   2.763
   80        1.010   1.412   0.386   2.808
   81        1.005   1.382   0.372   2.759
   82        1.006   1.391   0.376   2.773
   83        1.006   1.386   0.374   2.766
   84        1.006   1.388   0.374   2.768
   85        1.006   1.392   0.377   2.774
   86        1.009   1.403   0.382   2.794
   87        1.005   1.384   0.373   2.763
   88        1.005   1.388   0.374   2.768
   89        1.006   1.395   0.378   2.780
   90        1.005   1.389   0.375   2.770
   91        1.006   1.394   0.377   2.777
   92        1.007   1.397   0.380   2.784
   93        1.005   1.388   0.375   2.768
   94        1.010   1.396   0.386   2.792
   95        1.010   1.398   0.388   2.796
   96        1.003   1.371   0.367   2.741
   97        1.006   1.391   0.377   2.774
   98        1.001   1.265   0.387   2.653
   99        1.009   1.407   0.384   2.799
  100        1.006   1.383   0.374   2.763
  101        1.019   1.397   0.385   2.801
  102        1.007   1.397   0.379   2.783
  103        1.006   1.392   0.377   2.775
  104        1.008   1.401   0.381   2.790
  105        1.004   1.380   0.371   2.755
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.371   2.754
  108        1.006   1.388   0.374   2.768
  109        1.009   1.386   0.380   2.776
  110        1.005   1.382   0.381   2.767
  111        1.005   1.383   0.373   2.761
  112        1.006   1.393   0.387   2.786
  113        1.008   1.361   0.373   2.742
  114        1.008   1.397   0.379   2.784
  115        0.998   1.307   0.350   2.655
  116        1.035   1.433   0.428   2.896
  117        1.002   1.377   0.372   2.751
  118        1.005   1.384   0.375   2.764
  119        1.000   1.354   0.361   2.716
  120        1.008   1.399   0.379   2.787
  121        1.004   1.381   0.372   2.758
  122        1.005   1.383   0.373   2.761
  123        1.006   1.389   0.375   2.769
  124        1.004   1.380   0.371   2.756
  125        1.005   1.389   0.376   2.769
  126        1.005   1.385   0.373   2.763
  127        1.005   1.388   0.375   2.769
  128        1.004   1.380   0.373   2.757
  129        1.007   1.393   0.377   2.776
  130        1.008   1.401   0.382   2.791
  131        1.006   1.395   0.380   2.781
  132        1.005   1.387   0.374   2.767
  133        1.009   1.405   0.384   2.798
  134        1.005   1.393   0.379   2.777
  135        1.004   1.380   0.371   2.756
  136        1.005   1.387   0.374   2.766
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.767
  140        1.007   1.396   0.378   2.780
  141        1.006   1.392   0.377   2.775
  142        1.006   1.388   0.374   2.767
  143        1.006   1.389   0.376   2.771
  144        1.006   1.389   0.375   2.770
  145        1.005   1.385   0.373   2.763
  146        1.008   1.404   0.382   2.794
  147        1.005   1.388   0.375   2.768
  148        1.005   1.386   0.374   2.765
  149        1.006   1.394   0.378   2.778
  150        1.006   1.390   0.376   2.771
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.689
  154        1.239   2.450   0.000   3.689
  155        1.240   2.453   0.000   3.692
  156        1.239   2.453   0.000   3.692
  157        1.239   2.451   0.000   3.690
  158        1.240   2.451   0.000   3.691
  159        1.239   2.452   0.000   3.691
  160        1.239   2.450   0.000   3.690
  161        1.239   2.458   0.000   3.697
  162        1.239   2.452   0.000   3.692
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.453   0.000   3.694
  170        1.244   2.461   0.000   3.705
  171        1.241   2.443   0.000   3.684
  172        1.240   2.454   0.000   3.694
  173        1.246   2.436   0.000   3.682
  174        1.240   2.448   0.000   3.688
  175        1.240   2.451   0.000   3.690
  176        1.243   2.461   0.000   3.704
  177        1.241   2.441   0.000   3.682
  178        1.239   2.452   0.000   3.691
  179        1.239   2.455   0.000   3.694
  180        1.239   2.452   0.000   3.691
  181        1.240   2.450   0.000   3.691
  182        1.239   2.450   0.000   3.689
  183        1.240   2.451   0.000   3.691
  184        1.240   2.451   0.000   3.690
  185        1.246   2.431   0.000   3.677
  186        1.241   2.443   0.000   3.683
  187        1.242   2.445   0.000   3.687
  188        1.257   2.405   0.000   3.662
  189        1.241   2.465   0.000   3.707
  190        1.241   2.440   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.453   0.000   3.693
  194        1.240   2.448   0.000   3.688
  195        1.240   2.450   0.000   3.690
  196        1.239   2.449   0.000   3.688
  197        1.239   2.453   0.000   3.692
  198        1.239   2.449   0.000   3.689
  199        1.241   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.690
  202        1.240   2.457   0.000   3.697
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.439   0.000   3.680
  206        1.246   2.454   0.000   3.700
  207        1.240   2.445   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.449   0.000   3.688
  210        1.240   2.447   0.000   3.686
  211        1.239   2.450   0.000   3.690
  212        1.239   2.453   0.000   3.692
  213        1.239   2.452   0.000   3.691
  214        1.239   2.449   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.452   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   2.453   0.000   3.693
  220        1.239   2.454   0.000   3.694
  221        1.239   2.458   0.000   3.697
  222        1.239   2.449   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.455   0.000   3.694
  225        1.239   2.449   0.000   3.688
  226        1.243   2.449   0.000   3.691
  227        1.239   2.452   0.000   3.692
  228        1.239   2.453   0.000   3.692
  229        1.242   2.459   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.455   0.000   3.695
  233        1.240   2.450   0.000   3.690
  234        1.239   2.451   0.000   3.690
  235        1.239   2.461   0.000   3.700
  236        1.240   2.446   0.000   3.686
  237        1.239   2.449   0.000   3.688
  238        1.239   2.454   0.000   3.693
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.688
  243        1.239   2.453   0.000   3.693
  244        1.247   2.435   0.000   3.682
  245        1.244   2.442   0.000   3.686
  246        1.239   2.447   0.000   3.686
  247        1.241   2.453   0.000   3.695
  248        1.252   2.402   0.000   3.654
  249        1.240   2.454   0.000   3.694
  250        1.241   2.455   0.000   3.696
  251        1.252   2.401   0.000   3.654
  252        1.239   2.450   0.000   3.690
  253        1.239   2.457   0.000   3.697
  254        1.240   2.448   0.000   3.688
  255        1.239   2.449   0.000   3.688
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.451   0.000   3.690
  259        1.248   2.431   0.000   3.679
  260        1.243   2.448   0.000   3.691
  261        1.239   2.451   0.000   3.690
  262        1.241   2.452   0.000   3.693
  263        1.245   2.453   0.000   3.697
  264        1.239   2.455   0.000   3.694
  265        1.255   2.405   0.000   3.660
  266        1.247   2.454   0.000   3.701
  267        1.240   2.451   0.000   3.691
  268        1.242   2.454   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.453   0.000   3.693
  271        1.240   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.454   0.000   3.693
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.691
  278        1.239   2.451   0.000   3.690
  279        1.239   2.456   0.000   3.695
  280        1.245   2.462   0.000   3.707
  281        1.239   2.449   0.000   3.688
  282        1.240   2.450   0.000   3.689
  283        1.241   2.461   0.000   3.702
  284        1.239   2.445   0.000   3.685
  285        1.240   2.446   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.450   0.000   3.689
  288        1.239   2.451   0.000   3.691
  289        1.240   2.458   0.000   3.697
  290        1.239   2.454   0.000   3.693
  291        1.239   2.452   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.451   0.000   3.691
  299        1.239   2.452   0.000   3.691
  300        1.239   2.453   0.000   3.693
--------------------------------------------------
tot        337.161 575.651  56.526 969.338



 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      0.1400: real time      0.1410
    FORLOC:  cpu time      0.0570: real time      0.0571
    FORNL :  cpu time      1.8041: real time      1.8145
    FORCOR:  cpu time      1.2023: real time      1.2056
    FORHAR:  cpu time      0.0719: real time      0.0722
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.73668862 eV

  energy  without entropy=    -1811.73668862  energy(sigma->0) =    -1811.73668862
 
 d Force = 0.5815728E-03[ 0.897E-06, 0.116E-02]  d Energy = 0.6965739E-03-0.115E-03
 d Force =-0.5982551E-01[-0.615E-01,-0.581E-01]  d Ewald  =-0.5982696E-01 0.145E-05


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


    POTLOK:  cpu time      1.1387: 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     0.349488    0.061470
  FORCE total and by dimension    1.064694    0.342774
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0609: real time      0.0662
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135820.50 KBytes
  max/ min on nodes  :       7008.73       4293.95

    ORTHCH:  cpu time      0.7109: real time      0.7151
     LOOP+:  cpu time     24.5938: real time     24.7552


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


    POTLOK:  cpu time      0.1425: real time      0.1436
    SETDIJ:  cpu time      0.9959: real time      0.9983
     EDDAV:  cpu time      5.8970: real time      5.9381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1366: real time      0.1372
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.1756: real time      7.2208

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.9868727E-02  (-0.1803959E+01)
 number of electron    1199.9999885 magnetization      -0.0000000
 augmentation part      -31.8171306 magnetization       0.0000129

  free energy =  -0.181174650989E+04  energy without entropy=  -0.181174650988E+04


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1648: real time      0.1659
    SETDIJ:  cpu time      0.9960: real time      0.9984
    EDDIAG:  cpu time      0.7731: real time      0.7774
  RMM-DIIS:  cpu time      3.4638: real time      3.4941
    ORTHCH:  cpu time      0.1583: real time      0.1591
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1367: real time      0.1372
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6966: real time      5.7360

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2257564E-01  (-0.2823050E-01)
 number of electron    1199.9999885 magnetization      -0.0000000
 augmentation part      -31.8155128 magnetization       0.0000134

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0210
  1.0210

  free energy =  -0.181176908553E+04  energy without entropy=  -0.181176908552E+04


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1567: real time      0.1605
    SETDIJ:  cpu time      0.9931: real time      0.9954
    EDDIAG:  cpu time      0.7511: real time      0.7556
  RMM-DIIS:  cpu time      3.6246: real time      3.6489
    ORTHCH:  cpu time      0.1661: real time      0.1670
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.1371: real time      0.1377
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8330: real time      5.8693

 eigenvalue-minimisations  :  3527
 total energy-change (2. order) :-0.2185847E-02  (-0.4066816E-02)
 number of electron    1199.9999885 magnetization      -0.0000000
 augmentation part      -31.8159586 magnetization       0.0000106

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1946
  1.1946  1.1946

  free energy =  -0.181177127138E+04  energy without entropy=  -0.181177127137E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1453: real time      0.1463
    SETDIJ:  cpu time      0.9880: real time      0.9905
    EDDIAG:  cpu time      0.7330: real time      0.7374
  RMM-DIIS:  cpu time      3.4756: real time      3.5035
    ORTHCH:  cpu time      0.1563: real time      0.1571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1455: real time      0.1461
    MIXING:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      5.6493: real time      5.6866

 eigenvalue-minimisations  :  3399
 total energy-change (2. order) : 0.8495289E-03  (-0.5232583E-03)
 number of electron    1199.9999885 magnetization      -0.0000000
 augmentation part      -31.8174497 magnetization       0.0000006

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4509
  2.1198  0.9324  1.3006

  free energy =  -0.181177042185E+04  energy without entropy=  -0.181177042184E+04


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1755: real time      0.1775
    SETDIJ:  cpu time      0.9938: real time      0.9965
    EDDIAG:  cpu time      0.7615: real time      0.7663
  RMM-DIIS:  cpu time      3.3707: real time      3.3942
    ORTHCH:  cpu time      0.1577: real time      0.1587
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.4601: real time      5.4942

 eigenvalue-minimisations  :  3266
 total energy-change (2. order) : 0.6030387E-04  (-0.1757523E-03)
 number of electron    1199.9999885 magnetization      -0.0000000
 augmentation part      -31.8174497 magnetization       0.0000006

  free energy =  -0.181177036154E+04  energy without entropy=  -0.181177036154E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.376   2.770
    2        1.004   1.376   0.370   2.750
    3        1.005   1.386   0.374   2.765
    4        1.010   1.408   0.383   2.801
    5        1.006   1.392   0.376   2.774
    6        1.005   1.385   0.373   2.763
    7        1.008   1.403   0.382   2.793
    8        1.006   1.391   0.376   2.773
    9        1.005   1.386   0.374   2.765
   10        1.010   1.411   0.385   2.805
   11        1.005   1.381   0.372   2.757
   12        1.005   1.384   0.373   2.762
   13        1.010   1.403   0.381   2.794
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.012   1.401   0.388   2.801
   17        1.004   1.380   0.372   2.756
   18        1.006   1.391   0.376   2.774
   19        1.020   1.422   0.400   2.842
   20        1.004   1.324   0.354   2.682
   21        1.007   1.396   0.378   2.782
   22        1.008   1.397   0.381   2.785
   23        1.009   1.380   0.371   2.759
   24        1.007   1.397   0.379   2.782
   25        1.011   1.412   0.387   2.810
   26        1.002   1.323   0.353   2.677
   27        1.006   1.392   0.376   2.775
   28        1.008   1.399   0.380   2.787
   29        1.004   1.380   0.371   2.755
   30        1.005   1.387   0.374   2.767
   31        1.013   1.398   0.386   2.797
   32        1.006   1.391   0.377   2.774
   33        1.006   1.392   0.376   2.775
   34        1.021   1.390   0.385   2.796
   35        0.998   1.358   0.368   2.723
   36        1.008   1.398   0.378   2.784
   37        1.033   1.335   0.366   2.734
   38        1.026   1.423   0.393   2.842
   39        1.003   1.376   0.371   2.750
   40        1.022   1.365   0.371   2.758
   41        1.022   1.417   0.390   2.828
   42        1.002   1.366   0.366   2.733
   43        1.011   1.406   0.383   2.799
   44        1.007   1.394   0.377   2.778
   45        1.006   1.389   0.375   2.770
   46        1.005   1.383   0.373   2.761
   47        1.005   1.385   0.374   2.764
   48        1.005   1.383   0.373   2.761
   49        1.013   1.401   0.388   2.802
   50        1.006   1.394   0.378   2.778
   51        1.006   1.390   0.376   2.772
   52        1.009   1.406   0.391   2.806
   53        1.007   1.394   0.378   2.779
   54        1.008   1.401   0.381   2.790
   55        1.024   1.387   0.383   2.794
   56        0.999   1.371   0.375   2.745
   57        1.004   1.376   0.370   2.750
   58        1.004   1.385   0.375   2.764
   59        1.006   1.387   0.374   2.767
   60        1.007   1.397   0.379   2.783
   61        1.006   1.391   0.376   2.773
   62        1.006   1.390   0.375   2.771
   63        1.005   1.386   0.374   2.765
   64        1.010   1.408   0.383   2.801
   65        1.006   1.390   0.376   2.772
   66        1.005   1.388   0.375   2.768
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.376   2.774
   69        1.005   1.386   0.374   2.765
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.006   1.394   0.377   2.778
   73        1.007   1.394   0.377   2.779
   74        1.004   1.380   0.371   2.756
   75        1.006   1.392   0.377   2.775
   76        1.003   1.376   0.370   2.749
   77        1.006   1.394   0.378   2.778
   78        1.006   1.391   0.376   2.773
   79        1.005   1.390   0.376   2.772
   80        1.009   1.409   0.385   2.803
   81        1.005   1.384   0.373   2.761
   82        1.006   1.392   0.377   2.774
   83        1.007   1.389   0.375   2.772
   84        1.006   1.388   0.374   2.768
   85        1.006   1.391   0.376   2.774
   86        1.009   1.404   0.382   2.796
   87        1.005   1.383   0.373   2.760
   88        1.005   1.384   0.373   2.761
   89        1.006   1.394   0.378   2.777
   90        1.005   1.387   0.374   2.766
   91        1.006   1.390   0.375   2.771
   92        1.007   1.396   0.379   2.783
   93        1.005   1.389   0.375   2.769
   94        1.011   1.400   0.388   2.799
   95        1.012   1.405   0.392   2.808
   96        1.003   1.372   0.368   2.743
   97        1.006   1.391   0.377   2.775
   98        1.000   1.265   0.387   2.652
   99        1.009   1.407   0.384   2.800
  100        1.007   1.390   0.377   2.773
  101        1.019   1.400   0.386   2.805
  102        1.007   1.400   0.380   2.788
  103        1.007   1.394   0.378   2.778
  104        1.008   1.399   0.380   2.787
  105        1.004   1.378   0.370   2.752
  106        1.004   1.378   0.371   2.753
  107        1.004   1.380   0.372   2.756
  108        1.006   1.389   0.375   2.770
  109        1.010   1.389   0.382   2.781
  110        1.004   1.378   0.380   2.761
  111        1.005   1.384   0.373   2.762
  112        1.007   1.397   0.389   2.792
  113        1.008   1.362   0.373   2.743
  114        1.008   1.395   0.378   2.781
  115        0.998   1.308   0.350   2.656
  116        1.036   1.436   0.430   2.902
  117        1.002   1.375   0.371   2.749
  118        1.005   1.386   0.375   2.766
  119        1.000   1.353   0.361   2.713
  120        1.008   1.398   0.379   2.786
  121        1.005   1.384   0.373   2.762
  122        1.004   1.381   0.373   2.758
  123        1.005   1.385   0.373   2.764
  124        1.004   1.377   0.370   2.751
  125        1.005   1.388   0.375   2.768
  126        1.005   1.386   0.374   2.765
  127        1.005   1.388   0.374   2.767
  128        1.004   1.380   0.372   2.757
  129        1.007   1.395   0.378   2.780
  130        1.008   1.402   0.382   2.792
  131        1.006   1.399   0.382   2.787
  132        1.005   1.386   0.374   2.766
  133        1.009   1.406   0.384   2.798
  134        1.005   1.395   0.380   2.780
  135        1.005   1.382   0.372   2.758
  136        1.005   1.386   0.374   2.764
  137        1.008   1.404   0.382   2.794
  138        1.005   1.385   0.374   2.764
  139        1.005   1.387   0.374   2.766
  140        1.006   1.393   0.377   2.776
  141        1.006   1.390   0.376   2.772
  142        1.006   1.389   0.375   2.770
  143        1.006   1.390   0.376   2.772
  144        1.006   1.390   0.376   2.772
  145        1.005   1.386   0.374   2.764
  146        1.008   1.401   0.380   2.789
  147        1.005   1.387   0.375   2.767
  148        1.005   1.385   0.374   2.763
  149        1.005   1.390   0.376   2.772
  150        1.006   1.391   0.376   2.773
  151        1.239   2.451   0.000   3.690
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.240   2.452   0.000   3.692
  156        1.239   2.452   0.000   3.691
  157        1.239   2.451   0.000   3.690
  158        1.240   2.451   0.000   3.691
  159        1.239   2.453   0.000   3.692
  160        1.239   2.452   0.000   3.691
  161        1.239   2.458   0.000   3.697
  162        1.239   2.452   0.000   3.691
  163        1.239   2.450   0.000   3.689
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.450   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.452   0.000   3.693
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.454   0.000   3.694
  173        1.246   2.437   0.000   3.682
  174        1.240   2.449   0.000   3.688
  175        1.240   2.451   0.000   3.691
  176        1.243   2.460   0.000   3.703
  177        1.241   2.443   0.000   3.683
  178        1.239   2.452   0.000   3.691
  179        1.239   2.455   0.000   3.694
  180        1.239   2.450   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.240   2.452   0.000   3.692
  185        1.245   2.435   0.000   3.680
  186        1.240   2.443   0.000   3.683
  187        1.242   2.444   0.000   3.686
  188        1.257   2.404   0.000   3.661
  189        1.241   2.465   0.000   3.707
  190        1.241   2.441   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.463   0.000   3.704
  193        1.239   2.453   0.000   3.693
  194        1.240   2.447   0.000   3.686
  195        1.240   2.450   0.000   3.690
  196        1.239   2.448   0.000   3.688
  197        1.239   2.452   0.000   3.691
  198        1.239   2.449   0.000   3.688
  199        1.240   2.449   0.000   3.689
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.690
  202        1.240   2.457   0.000   3.697
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.681
  206        1.246   2.458   0.000   3.703
  207        1.240   2.446   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.240   2.448   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.450   0.000   3.689
  212        1.239   2.452   0.000   3.691
  213        1.239   2.452   0.000   3.691
  214        1.239   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.452   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.695
  225        1.239   2.449   0.000   3.688
  226        1.242   2.449   0.000   3.691
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.685
  231        1.239   2.450   0.000   3.690
  232        1.239   2.456   0.000   3.695
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.461   0.000   3.700
  236        1.240   2.445   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.454   0.000   3.693
  242        1.239   2.448   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.247   2.435   0.000   3.682
  245        1.244   2.443   0.000   3.687
  246        1.239   2.448   0.000   3.687
  247        1.241   2.454   0.000   3.695
  248        1.252   2.401   0.000   3.653
  249        1.240   2.455   0.000   3.695
  250        1.241   2.456   0.000   3.697
  251        1.252   2.403   0.000   3.655
  252        1.239   2.451   0.000   3.690
  253        1.239   2.456   0.000   3.696
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.694
  257        1.239   2.453   0.000   3.693
  258        1.239   2.450   0.000   3.690
  259        1.247   2.430   0.000   3.678
  260        1.243   2.449   0.000   3.692
  261        1.239   2.450   0.000   3.689
  262        1.242   2.448   0.000   3.690
  263        1.244   2.453   0.000   3.698
  264        1.239   2.455   0.000   3.694
  265        1.254   2.405   0.000   3.659
  266        1.247   2.455   0.000   3.702
  267        1.240   2.452   0.000   3.691
  268        1.242   2.456   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.693
  271        1.240   2.451   0.000   3.691
  272        1.239   2.450   0.000   3.689
  273        1.239   2.451   0.000   3.691
  274        1.242   2.451   0.000   3.693
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.691
  278        1.239   2.451   0.000   3.690
  279        1.239   2.455   0.000   3.695
  280        1.245   2.460   0.000   3.705
  281        1.239   2.448   0.000   3.687
  282        1.240   2.449   0.000   3.689
  283        1.241   2.462   0.000   3.703
  284        1.239   2.446   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.450   0.000   3.689
  288        1.239   2.450   0.000   3.689
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.456   0.000   3.695
  293        1.239   2.452   0.000   3.692
  294        1.239   2.452   0.000   3.691
  295        1.239   2.459   0.000   3.698
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.451   0.000   3.691
  299        1.240   2.452   0.000   3.692
  300        1.239   2.452   0.000   3.692
--------------------------------------------------
tot        337.158 575.650  56.527 969.335



 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
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   80        0.000   0.000  -0.000   0.000
   81        0.000   0.000  -0.000   0.000
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   83        0.000   0.000   0.000   0.000
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   85        0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
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   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
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  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
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  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
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  146        0.000   0.000  -0.000   0.000
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  148        0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000   0.000
  150        0.000  -0.000   0.000   0.000
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  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
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  163        0.000   0.000   0.000   0.000
  164       -0.000  -0.000   0.000  -0.000
  165       -0.000  -0.000   0.000  -0.000
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  169        0.000  -0.000   0.000  -0.000
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  171       -0.000  -0.000   0.000  -0.000
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  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179        0.000   0.000   0.000   0.000
  180       -0.000  -0.000   0.000  -0.000
  181       -0.000   0.000   0.000   0.000
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  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
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  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      0.1301
    FORLOC:  cpu time      0.0572: real time      0.0574
    FORNL :  cpu time      1.7969: real time      1.8072
    FORCOR:  cpu time      1.1881: real time      1.1915
    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  =     -1811.77036154 eV

  energy  without entropy=    -1811.77036154  energy(sigma->0) =    -1811.77036154
 
 d Force = 0.3331845E-01[ 0.525E-02, 0.614E-01]  d Energy = 0.3367292E-01-0.354E-03
 d Force =-0.4564439E-01[-0.130E+00, 0.384E-01]  d Ewald  =-0.4568343E-01 0.390E-04


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


    POTLOK:  cpu time      1.1389: real time      1.1422


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


 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     0.202835    0.043749
  FORCE total and by dimension    0.757752    0.156940
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.033673  1 .order   -0.033318   -0.061384   -0.005253
  (g-gl).g = 0.545E-01      g.g   = 0.547E-01  gl.gl    = 0.880E-01
 g(Force)  = 0.547E-01   g(Stress)= 0.000E+00 ortho     = 0.727E-05
 gamma     =   0.61959
 trial     =   1.12238
 opt step  =   1.22741  (harmonic =   1.22741) maximal distance =0.01762692
 next E    = -1811.770253   (d E  =  -0.03356)


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


    WAVPRE:  cpu time      0.0663: real time      0.0945
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135816.83 KBytes
  max/ min on nodes  :       7008.38       4292.95

    ORTHCH:  cpu time      0.7186: real time      0.7235
     LOOP+:  cpu time     35.0245: real time     35.3057


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1444
    SETDIJ:  cpu time      0.9930: real time      0.9954
     EDDAV:  cpu time      7.0856: real time      7.1352
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1374: real time      0.1379
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.3631: real time      8.4168

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) : 0.6080340E-04  (-0.1597791E-01)
 number of electron    1199.9999886 magnetization      -0.0000000
 augmentation part      -31.8173889 magnetization       0.0000037

  free energy =  -0.181177036104E+04  energy without entropy=  -0.181177036104E+04


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1450: real time      0.1460
    SETDIJ:  cpu time      0.9808: real time      0.9831
    EDDIAG:  cpu time      0.7542: real time      0.7627
  RMM-DIIS:  cpu time      3.4485: real time      3.4713
    ORTHCH:  cpu time      0.1571: real time      0.1581
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1351: real time      0.1357
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6249: real time      5.6610

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2478109E-03  (-0.2903845E-03)
 number of electron    1199.9999886 magnetization      -0.0000000
 augmentation part      -31.8173856 magnetization       0.0000024

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0068
  1.0068

  free energy =  -0.181177060885E+04  energy without entropy=  -0.181177060885E+04


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1441
    SETDIJ:  cpu time      0.9840: real time      0.9864
    EDDIAG:  cpu time      0.7336: real time      0.7432
  RMM-DIIS:  cpu time      2.5267: real time      2.5488
    ORTHCH:  cpu time      0.1909: real time      0.1919
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5796: real time      4.6157

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.3478513E-04  (-0.4669697E-04)
 number of electron    1199.9999886 magnetization      -0.0000000
 augmentation part      -31.8173856 magnetization       0.0000024

  free energy =  -0.181177064364E+04  energy without entropy=  -0.181177064363E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.376   2.770
    2        1.004   1.377   0.370   2.750
    3        1.005   1.386   0.374   2.765
    4        1.010   1.408   0.383   2.801
    5        1.006   1.392   0.376   2.774
    6        1.005   1.385   0.373   2.763
    7        1.008   1.403   0.382   2.793
    8        1.006   1.391   0.376   2.773
    9        1.005   1.386   0.374   2.765
   10        1.010   1.410   0.385   2.805
   11        1.005   1.381   0.372   2.757
   12        1.005   1.385   0.373   2.763
   13        1.010   1.403   0.381   2.794
   14        1.005   1.387   0.374   2.766
   15        1.005   1.386   0.374   2.765
   16        1.011   1.401   0.388   2.801
   17        1.004   1.380   0.372   2.756
   18        1.006   1.391   0.376   2.774
   19        1.020   1.422   0.400   2.842
   20        1.004   1.324   0.354   2.682
   21        1.007   1.396   0.378   2.782
   22        1.008   1.397   0.381   2.786
   23        1.009   1.380   0.371   2.759
   24        1.007   1.397   0.379   2.783
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.006   1.392   0.377   2.775
   28        1.008   1.399   0.380   2.787
   29        1.004   1.380   0.371   2.755
   30        1.005   1.387   0.374   2.767
   31        1.013   1.397   0.386   2.796
   32        1.006   1.391   0.377   2.774
   33        1.006   1.392   0.376   2.775
   34        1.021   1.390   0.385   2.796
   35        0.998   1.358   0.368   2.723
   36        1.008   1.398   0.378   2.785
   37        1.033   1.334   0.365   2.732
   38        1.026   1.424   0.393   2.843
   39        1.003   1.376   0.371   2.750
   40        1.022   1.365   0.371   2.758
   41        1.022   1.417   0.390   2.828
   42        1.002   1.366   0.366   2.733
   43        1.011   1.406   0.383   2.799
   44        1.007   1.394   0.377   2.778
   45        1.006   1.389   0.375   2.770
   46        1.005   1.383   0.373   2.761
   47        1.005   1.385   0.374   2.764
   48        1.005   1.383   0.373   2.761
   49        1.013   1.401   0.388   2.802
   50        1.006   1.394   0.378   2.779
   51        1.006   1.390   0.376   2.772
   52        1.009   1.406   0.392   2.806
   53        1.007   1.394   0.378   2.779
   54        1.008   1.401   0.381   2.789
   55        1.024   1.387   0.383   2.794
   56        0.999   1.371   0.375   2.745
   57        1.004   1.376   0.370   2.749
   58        1.004   1.385   0.375   2.764
   59        1.006   1.387   0.374   2.767
   60        1.007   1.397   0.379   2.783
   61        1.006   1.391   0.376   2.773
   62        1.006   1.390   0.375   2.771
   63        1.005   1.386   0.374   2.765
   64        1.010   1.408   0.383   2.801
   65        1.006   1.390   0.376   2.772
   66        1.005   1.388   0.375   2.768
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.376   2.774
   69        1.005   1.387   0.374   2.766
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.006   1.394   0.377   2.778
   73        1.007   1.394   0.377   2.778
   74        1.004   1.380   0.371   2.756
   75        1.006   1.392   0.377   2.774
   76        1.003   1.376   0.369   2.748
   77        1.006   1.394   0.378   2.778
   78        1.006   1.391   0.376   2.773
   79        1.006   1.391   0.376   2.773
   80        1.009   1.409   0.385   2.803
   81        1.005   1.384   0.373   2.762
   82        1.006   1.392   0.377   2.775
   83        1.007   1.390   0.375   2.772
   84        1.006   1.388   0.374   2.768
   85        1.006   1.391   0.376   2.774
   86        1.009   1.404   0.382   2.796
   87        1.005   1.383   0.372   2.760
   88        1.005   1.383   0.372   2.760
   89        1.006   1.393   0.378   2.777
   90        1.005   1.386   0.374   2.765
   91        1.006   1.390   0.375   2.771
   92        1.007   1.396   0.379   2.783
   93        1.005   1.389   0.375   2.770
   94        1.011   1.401   0.388   2.799
   95        1.012   1.406   0.392   2.810
   96        1.003   1.372   0.368   2.743
   97        1.006   1.391   0.377   2.775
   98        1.000   1.265   0.387   2.652
   99        1.009   1.407   0.384   2.800
  100        1.007   1.390   0.377   2.774
  101        1.019   1.400   0.386   2.805
  102        1.007   1.400   0.381   2.788
  103        1.007   1.394   0.378   2.778
  104        1.008   1.399   0.380   2.787
  105        1.004   1.377   0.370   2.751
  106        1.004   1.378   0.371   2.753
  107        1.004   1.380   0.372   2.757
  108        1.006   1.389   0.375   2.770
  109        1.010   1.390   0.382   2.782
  110        1.004   1.378   0.379   2.761
  111        1.005   1.384   0.373   2.762
  112        1.007   1.397   0.389   2.793
  113        1.008   1.362   0.373   2.743
  114        1.008   1.395   0.378   2.781
  115        0.998   1.308   0.350   2.656
  116        1.036   1.436   0.430   2.903
  117        1.002   1.375   0.371   2.749
  118        1.005   1.386   0.375   2.767
  119        1.000   1.353   0.361   2.713
  120        1.008   1.398   0.379   2.785
  121        1.005   1.384   0.373   2.762
  122        1.004   1.381   0.373   2.758
  123        1.005   1.385   0.373   2.763
  124        1.004   1.377   0.370   2.751
  125        1.005   1.387   0.375   2.768
  126        1.005   1.386   0.374   2.765
  127        1.005   1.388   0.374   2.767
  128        1.004   1.380   0.372   2.757
  129        1.007   1.396   0.378   2.781
  130        1.008   1.402   0.383   2.793
  131        1.006   1.399   0.382   2.788
  132        1.005   1.386   0.374   2.765
  133        1.009   1.406   0.384   2.798
  134        1.005   1.395   0.380   2.780
  135        1.005   1.382   0.372   2.758
  136        1.005   1.385   0.374   2.764
  137        1.008   1.404   0.382   2.794
  138        1.005   1.385   0.373   2.763
  139        1.005   1.387   0.374   2.766
  140        1.006   1.392   0.377   2.775
  141        1.006   1.390   0.376   2.772
  142        1.006   1.389   0.375   2.770
  143        1.006   1.390   0.376   2.772
  144        1.006   1.391   0.376   2.772
  145        1.005   1.386   0.374   2.765
  146        1.008   1.401   0.380   2.789
  147        1.005   1.387   0.375   2.767
  148        1.004   1.385   0.374   2.763
  149        1.005   1.390   0.376   2.771
  150        1.006   1.391   0.376   2.773
  151        1.239   2.451   0.000   3.690
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.690
  154        1.239   2.450   0.000   3.690
  155        1.240   2.452   0.000   3.692
  156        1.239   2.451   0.000   3.691
  157        1.239   2.451   0.000   3.691
  158        1.240   2.451   0.000   3.691
  159        1.239   2.453   0.000   3.692
  160        1.239   2.452   0.000   3.692
  161        1.239   2.458   0.000   3.697
  162        1.239   2.451   0.000   3.691
  163        1.239   2.450   0.000   3.689
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.450   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.452   0.000   3.692
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.454   0.000   3.694
  173        1.246   2.437   0.000   3.682
  174        1.240   2.449   0.000   3.688
  175        1.240   2.451   0.000   3.691
  176        1.243   2.460   0.000   3.703
  177        1.241   2.443   0.000   3.684
  178        1.239   2.452   0.000   3.691
  179        1.239   2.455   0.000   3.694
  180        1.239   2.450   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.692
  185        1.245   2.435   0.000   3.680
  186        1.240   2.443   0.000   3.683
  187        1.242   2.444   0.000   3.686
  188        1.257   2.404   0.000   3.661
  189        1.241   2.465   0.000   3.707
  190        1.241   2.441   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.463   0.000   3.704
  193        1.239   2.453   0.000   3.693
  194        1.240   2.447   0.000   3.686
  195        1.240   2.450   0.000   3.690
  196        1.239   2.448   0.000   3.688
  197        1.239   2.452   0.000   3.691
  198        1.239   2.449   0.000   3.688
  199        1.240   2.449   0.000   3.689
  200        1.239   2.454   0.000   3.694
  201        1.240   2.450   0.000   3.690
  202        1.240   2.457   0.000   3.697
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.681
  206        1.246   2.458   0.000   3.704
  207        1.240   2.446   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.240   2.448   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.450   0.000   3.689
  212        1.239   2.451   0.000   3.691
  213        1.239   2.452   0.000   3.691
  214        1.239   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.452   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.695
  225        1.239   2.449   0.000   3.688
  226        1.242   2.449   0.000   3.691
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.685
  231        1.239   2.450   0.000   3.690
  232        1.239   2.456   0.000   3.696
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.461   0.000   3.700
  236        1.240   2.445   0.000   3.685
  237        1.239   2.449   0.000   3.689
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.454   0.000   3.693
  242        1.239   2.447   0.000   3.687
  243        1.239   2.453   0.000   3.693
  244        1.247   2.435   0.000   3.682
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.687
  247        1.241   2.454   0.000   3.695
  248        1.252   2.401   0.000   3.653
  249        1.240   2.455   0.000   3.695
  250        1.241   2.456   0.000   3.697
  251        1.252   2.403   0.000   3.655
  252        1.239   2.451   0.000   3.690
  253        1.239   2.456   0.000   3.696
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.694
  257        1.239   2.453   0.000   3.693
  258        1.239   2.450   0.000   3.690
  259        1.247   2.430   0.000   3.677
  260        1.243   2.449   0.000   3.692
  261        1.239   2.450   0.000   3.689
  262        1.242   2.448   0.000   3.690
  263        1.244   2.454   0.000   3.698
  264        1.239   2.455   0.000   3.694
  265        1.254   2.405   0.000   3.659
  266        1.247   2.456   0.000   3.702
  267        1.240   2.452   0.000   3.692
  268        1.242   2.456   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.693
  271        1.240   2.451   0.000   3.691
  272        1.239   2.450   0.000   3.689
  273        1.239   2.451   0.000   3.691
  274        1.242   2.451   0.000   3.693
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.453   0.000   3.691
  278        1.239   2.451   0.000   3.690
  279        1.239   2.455   0.000   3.695
  280        1.245   2.460   0.000   3.705
  281        1.239   2.447   0.000   3.687
  282        1.240   2.449   0.000   3.689
  283        1.241   2.462   0.000   3.703
  284        1.239   2.446   0.000   3.686
  285        1.240   2.447   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.450   0.000   3.689
  288        1.239   2.450   0.000   3.689
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.452   0.000   3.691
  292        1.239   2.456   0.000   3.695
  293        1.239   2.452   0.000   3.692
  294        1.239   2.452   0.000   3.691
  295        1.239   2.459   0.000   3.698
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.451   0.000   3.691
  299        1.240   2.452   0.000   3.692
  300        1.239   2.452   0.000   3.692
--------------------------------------------------
tot        337.158 575.651  56.527 969.336



 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      0.1312: real time      0.1318
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.8463: real time      1.8563
    FORCOR:  cpu time      1.1873: real time      1.1908
    FORHAR:  cpu time      0.0717: real time      0.0720
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.77064364 eV

  energy  without entropy=    -1811.77064363  energy(sigma->0) =    -1811.77064364
 
 d Force = 0.1925028E-03[-0.107E-03, 0.492E-03]  d Energy = 0.2820965E-03-0.896E-04
 d Force =-0.1287111E-01[-0.136E-01,-0.121E-01]  d Ewald  =-0.1287133E-01 0.229E-06


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


    POTLOK:  cpu time      1.1457: real time      1.1497


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


 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     0.249819    0.047677
  FORCE total and by dimension    0.825790    0.176224
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5253: real time     10.8232
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135819.91 KBytes
  max/ min on nodes  :       7010.84       4292.23

    ORTHCH:  cpu time      0.7599: real time      0.7644
     LOOP+:  cpu time     34.3455: real time     34.7963


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1418: real time      0.1431
    SETDIJ:  cpu time      0.9837: real time      0.9860
     EDDAV:  cpu time      5.9288: real time      5.9790
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1380: real time      0.1385
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.1957: real time      7.2502

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.7086054E-02  (-0.1004211E+01)
 number of electron    1199.9999890 magnetization      -0.0000000
 augmentation part      -31.8172910 magnetization       0.0000087

  free energy =  -0.181177769491E+04  energy without entropy=  -0.181177769490E+04


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1460: real time      0.1774
    SETDIJ:  cpu time      0.9942: real time      0.9968
    EDDIAG:  cpu time      0.7458: real time      0.7506
  RMM-DIIS:  cpu time      3.4542: real time      3.4777
    ORTHCH:  cpu time      0.1553: real time      0.1577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1351: real time      0.1357
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.6345: real time      5.6998

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1205320E-01  (-0.1550996E-01)
 number of electron    1199.9999890 magnetization      -0.0000000
 augmentation part      -31.8161044 magnetization       0.0000056

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0258
  1.0258

  free energy =  -0.181178974811E+04  energy without entropy=  -0.181178974810E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1429: real time      0.1438
    SETDIJ:  cpu time      0.9903: real time      0.9927
    EDDIAG:  cpu time      0.7993: real time      0.8038
  RMM-DIIS:  cpu time      3.6642: real time      3.6891
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1375: real time      0.1381
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.8947: real time      5.9290

 eigenvalue-minimisations  :  3563
 total energy-change (2. order) :-0.1234735E-02  (-0.2261436E-02)
 number of electron    1199.9999890 magnetization      -0.0000000
 augmentation part      -31.8161979 magnetization      -0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2576
  1.2576  1.2576

  free energy =  -0.181179098284E+04  energy without entropy=  -0.181179098283E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1467: real time      0.1649
    SETDIJ:  cpu time      0.9954: real time      0.9978
    EDDIAG:  cpu time      0.7414: real time      0.7456
  RMM-DIIS:  cpu time      3.4466: real time      3.4693
    ORTHCH:  cpu time      0.1569: real time      0.1578
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1356: real time      0.1361
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.6267: real time      5.6757

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) : 0.4844484E-03  (-0.2953666E-03)
 number of electron    1199.9999890 magnetization      -0.0000000
 augmentation part      -31.8173197 magnetization      -0.0000042

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4503
  2.1479  0.9369  1.2661

  free energy =  -0.181179049839E+04  energy without entropy=  -0.181179049838E+04


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1417: real time      0.1426
    SETDIJ:  cpu time      1.0000: real time      1.0024
    EDDIAG:  cpu time      0.7353: real time      0.7400
  RMM-DIIS:  cpu time      2.9289: real time      2.9488
    ORTHCH:  cpu time      0.1609: real time      0.1618
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.9683: real time      4.9970

 eigenvalue-minimisations  :  2765
 total energy-change (2. order) : 0.5452384E-06  (-0.9166224E-04)
 number of electron    1199.9999890 magnetization      -0.0000000
 augmentation part      -31.8173197 magnetization      -0.0000042

  free energy =  -0.181179049785E+04  energy without entropy=  -0.181179049784E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.376   2.770
    2        1.004   1.378   0.371   2.753
    3        1.005   1.386   0.374   2.765
    4        1.010   1.409   0.384   2.803
    5        1.006   1.391   0.376   2.774
    6        1.005   1.386   0.374   2.765
    7        1.008   1.402   0.381   2.791
    8        1.006   1.391   0.376   2.774
    9        1.006   1.389   0.375   2.770
   10        1.009   1.407   0.383   2.799
   11        1.004   1.381   0.372   2.757
   12        1.005   1.387   0.374   2.767
   13        1.010   1.403   0.381   2.793
   14        1.005   1.385   0.373   2.763
   15        1.005   1.387   0.374   2.766
   16        1.011   1.400   0.388   2.799
   17        1.004   1.383   0.373   2.760
   18        1.006   1.389   0.375   2.770
   19        1.020   1.419   0.398   2.837
   20        1.004   1.323   0.354   2.681
   21        1.007   1.395   0.378   2.780
   22        1.008   1.399   0.382   2.789
   23        1.009   1.378   0.370   2.757
   24        1.007   1.398   0.379   2.785
   25        1.011   1.412   0.387   2.810
   26        1.002   1.323   0.353   2.677
   27        1.007   1.393   0.377   2.777
   28        1.008   1.396   0.379   2.783
   29        1.004   1.381   0.372   2.757
   30        1.005   1.386   0.374   2.766
   31        1.013   1.400   0.387   2.800
   32        1.006   1.393   0.377   2.777
   33        1.006   1.390   0.375   2.771
   34        1.021   1.387   0.384   2.792
   35        0.997   1.357   0.367   2.722
   36        1.008   1.399   0.379   2.786
   37        1.035   1.339   0.368   2.743
   38        1.026   1.420   0.391   2.837
   39        1.003   1.374   0.369   2.746
   40        1.022   1.366   0.372   2.760
   41        1.021   1.414   0.389   2.823
   42        1.002   1.368   0.367   2.737
   43        1.011   1.404   0.382   2.797
   44        1.007   1.394   0.377   2.778
   45        1.006   1.391   0.376   2.772
   46        1.005   1.384   0.373   2.762
   47        1.005   1.387   0.374   2.766
   48        1.005   1.385   0.373   2.763
   49        1.013   1.401   0.388   2.801
   50        1.006   1.393   0.377   2.777
   51        1.006   1.389   0.375   2.770
   52        1.007   1.399   0.388   2.794
   53        1.007   1.396   0.378   2.781
   54        1.007   1.399   0.380   2.786
   55        1.024   1.389   0.384   2.796
   56        0.999   1.370   0.375   2.743
   57        1.004   1.375   0.370   2.749
   58        1.003   1.385   0.375   2.763
   59        1.006   1.387   0.374   2.767
   60        1.007   1.395   0.378   2.779
   61        1.005   1.388   0.375   2.768
   62        1.006   1.391   0.376   2.773
   63        1.005   1.387   0.374   2.767
   64        1.010   1.408   0.383   2.802
   65        1.006   1.389   0.375   2.770
   66        1.005   1.387   0.374   2.766
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.777
   69        1.005   1.388   0.375   2.768
   70        1.011   1.415   0.386   2.812
   71        1.005   1.383   0.372   2.760
   72        1.006   1.392   0.376   2.774
   73        1.007   1.394   0.377   2.779
   74        1.004   1.378   0.370   2.752
   75        1.006   1.391   0.376   2.773
   76        1.003   1.376   0.370   2.749
   77        1.006   1.393   0.378   2.777
   78        1.005   1.389   0.375   2.770
   79        1.005   1.390   0.376   2.771
   80        1.009   1.409   0.385   2.802
   81        1.005   1.383   0.373   2.761
   82        1.006   1.391   0.376   2.773
   83        1.008   1.393   0.377   2.778
   84        1.006   1.390   0.375   2.771
   85        1.006   1.392   0.377   2.775
   86        1.009   1.406   0.383   2.798
   87        1.005   1.381   0.372   2.758
   88        1.005   1.385   0.373   2.763
   89        1.006   1.393   0.377   2.776
   90        1.005   1.386   0.374   2.765
   91        1.006   1.388   0.375   2.769
   92        1.008   1.397   0.380   2.784
   93        1.005   1.388   0.375   2.768
   94        1.011   1.400   0.387   2.798
   95        1.012   1.405   0.392   2.808
   96        1.004   1.375   0.369   2.748
   97        1.006   1.390   0.377   2.774
   98        1.000   1.265   0.388   2.654
   99        1.009   1.408   0.384   2.801
  100        1.007   1.392   0.378   2.777
  101        1.019   1.400   0.386   2.805
  102        1.007   1.402   0.381   2.790
  103        1.006   1.394   0.377   2.778
  104        1.008   1.397   0.380   2.784
  105        1.004   1.378   0.370   2.753
  106        1.004   1.378   0.371   2.753
  107        1.004   1.381   0.372   2.757
  108        1.006   1.390   0.375   2.771
  109        1.010   1.391   0.383   2.783
  110        1.004   1.378   0.380   2.761
  111        1.005   1.385   0.374   2.764
  112        1.007   1.394   0.387   2.788
  113        1.008   1.365   0.375   2.748
  114        1.008   1.396   0.379   2.783
  115        0.997   1.305   0.349   2.651
  116        1.036   1.436   0.430   2.901
  117        1.003   1.377   0.372   2.752
  118        1.005   1.386   0.375   2.767
  119        1.000   1.351   0.360   2.711
  120        1.008   1.400   0.380   2.788
  121        1.005   1.388   0.375   2.768
  122        1.004   1.377   0.370   2.751
  123        1.005   1.386   0.374   2.765
  124        1.004   1.378   0.370   2.752
  125        1.005   1.388   0.375   2.769
  126        1.005   1.388   0.375   2.768
  127        1.005   1.388   0.375   2.768
  128        1.004   1.379   0.372   2.756
  129        1.007   1.397   0.379   2.782
  130        1.008   1.400   0.382   2.789
  131        1.007   1.402   0.383   2.792
  132        1.005   1.385   0.373   2.763
  133        1.009   1.404   0.384   2.797
  134        1.006   1.399   0.382   2.787
  135        1.005   1.382   0.372   2.759
  136        1.005   1.386   0.374   2.765
  137        1.008   1.404   0.381   2.793
  138        1.005   1.384   0.373   2.762
  139        1.005   1.386   0.374   2.765
  140        1.006   1.391   0.376   2.772
  141        1.005   1.386   0.374   2.765
  142        1.006   1.388   0.375   2.769
  143        1.006   1.391   0.376   2.773
  144        1.006   1.389   0.375   2.770
  145        1.006   1.391   0.376   2.773
  146        1.008   1.401   0.380   2.789
  147        1.005   1.385   0.374   2.764
  148        1.004   1.385   0.373   2.762
  149        1.005   1.391   0.376   2.772
  150        1.006   1.389   0.375   2.770
  151        1.239   2.452   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.240   2.452   0.000   3.691
  156        1.239   2.451   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.452   0.000   3.691
  159        1.239   2.452   0.000   3.692
  160        1.239   2.453   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.449   0.000   3.689
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.450   0.000   3.691
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.241   2.451   0.000   3.692
  170        1.244   2.462   0.000   3.706
  171        1.241   2.443   0.000   3.683
  172        1.239   2.455   0.000   3.695
  173        1.246   2.436   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.240   2.453   0.000   3.692
  176        1.243   2.461   0.000   3.703
  177        1.241   2.443   0.000   3.684
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.450   0.000   3.689
  181        1.240   2.450   0.000   3.690
  182        1.239   2.449   0.000   3.688
  183        1.240   2.453   0.000   3.692
  184        1.240   2.454   0.000   3.693
  185        1.244   2.437   0.000   3.681
  186        1.240   2.444   0.000   3.684
  187        1.242   2.443   0.000   3.685
  188        1.257   2.406   0.000   3.663
  189        1.241   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.682
  191        1.255   2.406   0.000   3.661
  192        1.241   2.464   0.000   3.705
  193        1.239   2.453   0.000   3.692
  194        1.240   2.445   0.000   3.685
  195        1.240   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   2.449   0.000   3.689
  199        1.240   2.449   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.457   0.000   3.697
  203        1.239   2.450   0.000   3.689
  204        1.240   2.449   0.000   3.689
  205        1.241   2.440   0.000   3.681
  206        1.246   2.457   0.000   3.702
  207        1.240   2.446   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.449   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.685
  231        1.239   2.450   0.000   3.689
  232        1.239   2.458   0.000   3.697
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.691
  235        1.239   2.461   0.000   3.700
  236        1.240   2.444   0.000   3.684
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.454   0.000   3.693
  242        1.239   2.447   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.248   2.432   0.000   3.680
  245        1.244   2.445   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.652
  249        1.240   2.455   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.252   2.403   0.000   3.655
  252        1.239   2.451   0.000   3.690
  253        1.239   2.455   0.000   3.694
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.451   0.000   3.690
  259        1.247   2.431   0.000   3.678
  260        1.243   2.449   0.000   3.692
  261        1.239   2.450   0.000   3.689
  262        1.243   2.446   0.000   3.689
  263        1.244   2.453   0.000   3.698
  264        1.239   2.455   0.000   3.695
  265        1.254   2.405   0.000   3.660
  266        1.247   2.455   0.000   3.702
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.240   2.451   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.451   0.000   3.693
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.455   0.000   3.693
  278        1.239   2.451   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.705
  281        1.239   2.448   0.000   3.687
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.689
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.692
  294        1.239   2.452   0.000   3.692
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.452   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.157 575.645  56.525 969.328



 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      0.1292
    FORLOC:  cpu time      0.0686: real time      0.0703
    FORNL :  cpu time      1.7955: real time      1.8245
    FORCOR:  cpu time      1.1910: real time      1.1943
    FORHAR:  cpu time      0.0701: real time      0.0704
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.79049785 eV

  energy  without entropy=    -1811.79049784  energy(sigma->0) =    -1811.79049784
 
 d Force = 0.1946728E-01[ 0.204E-02, 0.369E-01]  d Energy = 0.1985421E-01-0.387E-03
 d Force = 0.3289072E+00[ 0.279E+00, 0.379E+00]  d Ewald  = 0.3289055E+00 0.164E-05


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


    POTLOK:  cpu time      1.1307: real time      1.1339


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


 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     0.157806    0.037158
  FORCE total and by dimension    0.643600    0.151373
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.019854  1 .order   -0.019467   -0.036899   -0.002036
  (g-gl).g = 0.338E-01      g.g   = 0.329E-01  gl.gl    = 0.547E-01
 g(Force)  = 0.329E-01   g(Stress)= 0.000E+00 ortho     =-0.101E-02
 gamma     =   0.61747
 trial     =   1.14339
 opt step  =   1.21015  (harmonic =   1.21015) maximal distance =0.01348154
 next E    = -1811.790170   (d E  =  -0.01953)


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


    WAVPRE:  cpu time      0.0608: real time      0.1015
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135820.51 KBytes
  max/ min on nodes  :       7010.80       4292.04

    ORTHCH:  cpu time      0.7129: real time      0.7194
     LOOP+:  cpu time     34.5223: real time     34.8750


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1449: real time      0.1461
    SETDIJ:  cpu time      0.9924: real time      0.9949
     EDDAV:  cpu time      7.1472: real time      7.2039
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1364: real time      0.1369
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      8.4249: real time      8.4858

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.2291638E-04  (-0.3502985E-02)
 number of electron    1199.9999891 magnetization      -0.0000000
 augmentation part      -31.8173342 magnetization      -0.0000036

  free energy =  -0.181179052131E+04  energy without entropy=  -0.181179052130E+04


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1436: real time      0.1445
    SETDIJ:  cpu time      0.9950: real time      0.9975
    EDDIAG:  cpu time      0.7770: real time      0.7813
  RMM-DIIS:  cpu time      2.6893: real time      2.7142
    ORTHCH:  cpu time      0.1736: real time      0.1749
       DOS:  cpu time      0.0059: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      4.7845: real time      4.8183

 eigenvalue-minimisations  :  2518
 total energy-change (2. order) :-0.6142233E-04  (-0.7074835E-04)
 number of electron    1199.9999891 magnetization      -0.0000000
 augmentation part      -31.8173342 magnetization      -0.0000036

  free energy =  -0.181179058273E+04  energy without entropy=  -0.181179058272E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.376   2.770
    2        1.004   1.378   0.371   2.753
    3        1.005   1.386   0.374   2.765
    4        1.010   1.409   0.384   2.803
    5        1.006   1.391   0.376   2.774
    6        1.005   1.386   0.374   2.765
    7        1.008   1.402   0.381   2.790
    8        1.006   1.391   0.376   2.774
    9        1.006   1.390   0.375   2.771
   10        1.009   1.407   0.383   2.799
   11        1.004   1.381   0.372   2.757
   12        1.005   1.387   0.374   2.767
   13        1.010   1.403   0.381   2.793
   14        1.005   1.385   0.373   2.763
   15        1.005   1.387   0.374   2.767
   16        1.011   1.400   0.388   2.799
   17        1.004   1.383   0.373   2.761
   18        1.006   1.389   0.375   2.770
   19        1.020   1.419   0.398   2.837
   20        1.004   1.323   0.354   2.681
   21        1.007   1.395   0.378   2.780
   22        1.008   1.400   0.382   2.789
   23        1.009   1.378   0.370   2.757
   24        1.007   1.398   0.379   2.785
   25        1.011   1.412   0.387   2.809
   26        1.002   1.323   0.353   2.677
   27        1.007   1.393   0.377   2.777
   28        1.008   1.396   0.379   2.782
   29        1.004   1.381   0.372   2.757
   30        1.005   1.386   0.374   2.765
   31        1.013   1.400   0.388   2.801
   32        1.006   1.394   0.378   2.778
   33        1.006   1.389   0.375   2.771
   34        1.021   1.387   0.384   2.792
   35        0.997   1.357   0.367   2.721
   36        1.008   1.399   0.379   2.786
   37        1.035   1.340   0.369   2.743
   38        1.026   1.419   0.391   2.836
   39        1.003   1.373   0.369   2.746
   40        1.021   1.366   0.372   2.760
   41        1.021   1.413   0.388   2.823
   42        1.002   1.368   0.367   2.737
   43        1.011   1.404   0.382   2.797
   44        1.007   1.394   0.377   2.778
   45        1.006   1.391   0.376   2.773
   46        1.005   1.384   0.373   2.762
   47        1.005   1.387   0.374   2.766
   48        1.005   1.385   0.373   2.763
   49        1.013   1.401   0.388   2.801
   50        1.006   1.393   0.377   2.777
   51        1.006   1.389   0.375   2.770
   52        1.007   1.399   0.388   2.793
   53        1.007   1.396   0.378   2.781
   54        1.007   1.399   0.380   2.786
   55        1.024   1.389   0.384   2.797
   56        0.999   1.370   0.375   2.743
   57        1.004   1.375   0.370   2.749
   58        1.003   1.385   0.375   2.763
   59        1.006   1.387   0.374   2.767
   60        1.007   1.395   0.378   2.779
   61        1.005   1.388   0.375   2.768
   62        1.006   1.391   0.376   2.773
   63        1.005   1.387   0.374   2.767
   64        1.011   1.408   0.383   2.802
   65        1.006   1.389   0.375   2.770
   66        1.005   1.386   0.374   2.765
   67        1.007   1.396   0.379   2.781
   68        1.006   1.393   0.377   2.777
   69        1.005   1.388   0.375   2.768
   70        1.011   1.415   0.386   2.812
   71        1.005   1.383   0.372   2.760
   72        1.006   1.391   0.376   2.774
   73        1.007   1.394   0.377   2.779
   74        1.004   1.378   0.370   2.751
   75        1.006   1.391   0.376   2.773
   76        1.003   1.376   0.370   2.749
   77        1.006   1.393   0.378   2.777
   78        1.005   1.389   0.375   2.770
   79        1.005   1.390   0.376   2.771
   80        1.009   1.409   0.385   2.802
   81        1.005   1.383   0.373   2.761
   82        1.006   1.391   0.376   2.773
   83        1.008   1.393   0.377   2.778
   84        1.006   1.390   0.375   2.771
   85        1.006   1.392   0.377   2.776
   86        1.009   1.406   0.383   2.798
   87        1.005   1.381   0.372   2.758
   88        1.005   1.385   0.373   2.763
   89        1.006   1.393   0.377   2.776
   90        1.005   1.386   0.374   2.764
   91        1.006   1.388   0.375   2.769
   92        1.008   1.397   0.380   2.785
   93        1.005   1.388   0.375   2.768
   94        1.011   1.400   0.387   2.798
   95        1.012   1.405   0.392   2.808
   96        1.004   1.375   0.369   2.748
   97        1.006   1.390   0.377   2.774
   98        1.000   1.265   0.388   2.654
   99        1.009   1.408   0.384   2.801
  100        1.007   1.392   0.378   2.777
  101        1.019   1.400   0.386   2.805
  102        1.007   1.402   0.381   2.791
  103        1.006   1.394   0.377   2.778
  104        1.008   1.397   0.380   2.784
  105        1.004   1.378   0.370   2.753
  106        1.004   1.378   0.371   2.753
  107        1.004   1.381   0.372   2.757
  108        1.006   1.390   0.375   2.772
  109        1.010   1.391   0.383   2.783
  110        1.004   1.378   0.380   2.761
  111        1.005   1.385   0.374   2.764
  112        1.007   1.394   0.387   2.788
  113        1.008   1.365   0.375   2.748
  114        1.008   1.397   0.379   2.783
  115        0.997   1.305   0.348   2.651
  116        1.036   1.436   0.430   2.901
  117        1.003   1.377   0.372   2.752
  118        1.005   1.386   0.375   2.767
  119        1.000   1.351   0.360   2.711
  120        1.008   1.400   0.380   2.788
  121        1.006   1.388   0.375   2.768
  122        1.003   1.376   0.370   2.750
  123        1.005   1.386   0.374   2.765
  124        1.004   1.378   0.370   2.752
  125        1.005   1.388   0.375   2.769
  126        1.005   1.388   0.375   2.768
  127        1.005   1.388   0.375   2.768
  128        1.004   1.379   0.372   2.756
  129        1.007   1.397   0.379   2.782
  130        1.008   1.400   0.382   2.789
  131        1.007   1.402   0.384   2.793
  132        1.005   1.385   0.373   2.763
  133        1.009   1.404   0.384   2.796
  134        1.006   1.399   0.382   2.787
  135        1.005   1.382   0.372   2.759
  136        1.005   1.386   0.374   2.765
  137        1.008   1.404   0.381   2.793
  138        1.005   1.384   0.373   2.762
  139        1.005   1.386   0.374   2.765
  140        1.006   1.390   0.376   2.772
  141        1.005   1.385   0.374   2.764
  142        1.006   1.388   0.375   2.768
  143        1.006   1.391   0.376   2.773
  144        1.006   1.389   0.375   2.769
  145        1.006   1.391   0.376   2.774
  146        1.008   1.401   0.380   2.789
  147        1.005   1.385   0.373   2.763
  148        1.004   1.385   0.373   2.762
  149        1.005   1.391   0.376   2.772
  150        1.006   1.389   0.375   2.770
  151        1.239   2.452   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.452   0.000   3.691
  156        1.239   2.451   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.452   0.000   3.691
  159        1.239   2.452   0.000   3.692
  160        1.239   2.453   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.449   0.000   3.689
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.450   0.000   3.691
  167        1.239   2.457   0.000   3.696
  168        1.240   2.450   0.000   3.690
  169        1.241   2.451   0.000   3.691
  170        1.244   2.462   0.000   3.706
  171        1.241   2.443   0.000   3.684
  172        1.239   2.455   0.000   3.695
  173        1.246   2.436   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.240   2.453   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.443   0.000   3.684
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.450   0.000   3.689
  181        1.240   2.450   0.000   3.690
  182        1.239   2.449   0.000   3.688
  183        1.240   2.453   0.000   3.692
  184        1.240   2.454   0.000   3.693
  185        1.244   2.437   0.000   3.681
  186        1.240   2.444   0.000   3.684
  187        1.242   2.443   0.000   3.685
  188        1.257   2.406   0.000   3.663
  189        1.241   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.682
  191        1.255   2.406   0.000   3.661
  192        1.241   2.464   0.000   3.705
  193        1.239   2.453   0.000   3.692
  194        1.240   2.445   0.000   3.685
  195        1.240   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.691
  198        1.239   2.449   0.000   3.689
  199        1.240   2.449   0.000   3.690
  200        1.239   2.454   0.000   3.693
  201        1.240   2.451   0.000   3.691
  202        1.240   2.457   0.000   3.697
  203        1.239   2.450   0.000   3.689
  204        1.240   2.449   0.000   3.689
  205        1.241   2.440   0.000   3.681
  206        1.246   2.457   0.000   3.702
  207        1.240   2.446   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.456   0.000   3.695
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.449   0.000   3.688
  226        1.242   2.448   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.685
  231        1.239   2.450   0.000   3.689
  232        1.239   2.458   0.000   3.697
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.691
  235        1.239   2.461   0.000   3.700
  236        1.240   2.444   0.000   3.684
  237        1.239   2.449   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.454   0.000   3.692
  242        1.239   2.447   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.248   2.432   0.000   3.680
  245        1.244   2.445   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.652
  249        1.240   2.455   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.252   2.403   0.000   3.655
  252        1.239   2.451   0.000   3.690
  253        1.239   2.455   0.000   3.694
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.451   0.000   3.690
  259        1.247   2.431   0.000   3.678
  260        1.243   2.449   0.000   3.692
  261        1.239   2.450   0.000   3.690
  262        1.243   2.446   0.000   3.689
  263        1.244   2.453   0.000   3.698
  264        1.239   2.455   0.000   3.695
  265        1.254   2.405   0.000   3.660
  266        1.247   2.455   0.000   3.702
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.240   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        1.242   2.451   0.000   3.693
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.455   0.000   3.693
  278        1.239   2.451   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.705
  281        1.239   2.448   0.000   3.687
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.449   0.000   3.689
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.452   0.000   3.691
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.692
  294        1.239   2.452   0.000   3.692
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.452   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.157 575.645  56.525 969.327



 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      0.1463: real time      0.1469
    FORLOC:  cpu time      0.0608: real time      0.0610
    FORNL :  cpu time      1.7927: real time      1.8025
    FORCOR:  cpu time      1.1748: real time      1.1780
    FORHAR:  cpu time      0.0704: real time      0.0706
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.79058273 eV

  energy  without entropy=    -1811.79058272  energy(sigma->0) =    -1811.79058273
 
 d Force = 0.4115587E-04[-0.366E-04, 0.119E-03]  d Energy = 0.8488395E-04-0.437E-04
 d Force = 0.1612080E-01[ 0.160E-01, 0.163E-01]  d Ewald  = 0.1612035E-01 0.459E-06


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


    POTLOK:  cpu time      1.1330: real time      1.1362


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


 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     0.177201    0.039133
  FORCE total and by dimension    0.677799    0.168322
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0608: real time      0.0661
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135821.92 KBytes
  max/ min on nodes  :       7013.87       4291.59

    ORTHCH:  cpu time      0.7071: real time      0.7115
     LOOP+:  cpu time     18.4140: real time     18.5401


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1436: real time      0.1446
    SETDIJ:  cpu time      0.9831: real time      0.9854
     EDDAV:  cpu time      6.0099: real time      6.0658
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1357: real time      0.1362
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      7.2759: real time      7.3357

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.3982298E-02  (-0.7269924E+00)
 number of electron    1199.9999898 magnetization      -0.0000000
 augmentation part      -31.8177664 magnetization      -0.0000145

  free energy =  -0.181179450361E+04  energy without entropy=  -0.181179450360E+04


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1427: real time      0.1437
    SETDIJ:  cpu time      0.9915: real time      0.9938
    EDDIAG:  cpu time      0.7523: real time      0.7565
  RMM-DIIS:  cpu time      3.4483: real time      3.4774
    ORTHCH:  cpu time      0.1575: real time      0.1584
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1364: real time      0.1370
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6326: real time      5.6707

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.8994432E-02  (-0.1154661E-01)
 number of electron    1199.9999898 magnetization      -0.0000000
 augmentation part      -31.8168720 magnetization      -0.0000104

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

  free energy =  -0.181180349804E+04  energy without entropy=  -0.181180349803E+04


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1447: real time      0.1455
    SETDIJ:  cpu time      0.9884: real time      0.9907
    EDDIAG:  cpu time      0.7381: real time      0.7427
  RMM-DIIS:  cpu time      3.6274: real time      3.6566
    ORTHCH:  cpu time      0.1562: real time      0.1572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1355: real time      0.1361
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.7942: real time      5.8327

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.8383048E-03  (-0.1649476E-02)
 number of electron    1199.9999898 magnetization      -0.0000000
 augmentation part      -31.8170906 magnetization      -0.0000103

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2106
  1.2106  1.2106

  free energy =  -0.181180433635E+04  energy without entropy=  -0.181180433634E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1991: real time      0.2029
    SETDIJ:  cpu time      0.9958: real time      0.9987
    EDDIAG:  cpu time      0.7438: real time      0.7487
  RMM-DIIS:  cpu time      3.4966: real time      3.5240
    ORTHCH:  cpu time      0.1611: real time      0.1621
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1702: real time      0.1710
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      5.7711: real time      5.8120

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.3581207E-03  (-0.2142170E-03)
 number of electron    1199.9999898 magnetization      -0.0000000
 augmentation part      -31.8179990 magnetization      -0.0000089

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4568
  2.1547  0.9343  1.2815

  free energy =  -0.181180397822E+04  energy without entropy=  -0.181180397822E+04


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1455: real time      0.1466
    SETDIJ:  cpu time      0.9916: real time      0.9945
    EDDIAG:  cpu time      0.7422: real time      0.7477
  RMM-DIIS:  cpu time      2.7599: real time      2.7819
    ORTHCH:  cpu time      0.1586: real time      0.1626
       DOS:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.7996: real time      4.8352

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.2047799E-04  (-0.7372408E-04)
 number of electron    1199.9999898 magnetization      -0.0000000
 augmentation part      -31.8179990 magnetization      -0.0000089

  free energy =  -0.181180395775E+04  energy without entropy=  -0.181180395774E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.378   0.371   2.752
    3        1.005   1.386   0.374   2.766
    4        1.010   1.410   0.384   2.805
    5        1.006   1.392   0.376   2.775
    6        1.005   1.388   0.374   2.767
    7        1.008   1.401   0.381   2.790
    8        1.006   1.391   0.376   2.774
    9        1.006   1.391   0.376   2.773
   10        1.009   1.405   0.382   2.796
   11        1.004   1.379   0.371   2.754
   12        1.006   1.389   0.375   2.769
   13        1.010   1.401   0.380   2.791
   14        1.005   1.385   0.373   2.763
   15        1.005   1.386   0.374   2.765
   16        1.011   1.398   0.387   2.796
   17        1.005   1.386   0.375   2.766
   18        1.006   1.388   0.375   2.769
   19        1.020   1.418   0.398   2.835
   20        1.004   1.323   0.354   2.681
   21        1.008   1.397   0.379   2.783
   22        1.008   1.399   0.382   2.789
   23        1.009   1.378   0.370   2.756
   24        1.007   1.399   0.380   2.786
   25        1.011   1.413   0.387   2.811
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.377   2.778
   28        1.007   1.393   0.378   2.778
   29        1.004   1.381   0.372   2.757
   30        1.005   1.385   0.373   2.764
   31        1.013   1.399   0.387   2.799
   32        1.007   1.396   0.379   2.782
   33        1.006   1.389   0.375   2.770
   34        1.021   1.387   0.384   2.792
   35        0.997   1.356   0.367   2.720
   36        1.008   1.400   0.379   2.788
   37        1.034   1.336   0.366   2.736
   38        1.026   1.416   0.389   2.831
   39        1.003   1.374   0.370   2.746
   40        1.021   1.366   0.372   2.759
   41        1.021   1.411   0.387   2.819
   42        1.002   1.370   0.368   2.740
   43        1.010   1.402   0.381   2.793
   44        1.007   1.394   0.377   2.778
   45        1.006   1.392   0.377   2.775
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.766
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.388   2.804
   50        1.006   1.391   0.376   2.773
   51        1.006   1.388   0.374   2.768
   52        1.008   1.403   0.390   2.802
   53        1.007   1.397   0.379   2.783
   54        1.007   1.398   0.380   2.785
   55        1.024   1.391   0.385   2.799
   56        0.999   1.372   0.376   2.747
   57        1.004   1.377   0.370   2.751
   58        1.003   1.384   0.374   2.762
   59        1.006   1.388   0.375   2.769
   60        1.007   1.394   0.378   2.778
   61        1.005   1.386   0.374   2.764
   62        1.006   1.391   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.010   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.771
   66        1.005   1.385   0.373   2.763
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.777
   69        1.005   1.388   0.375   2.768
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.373   2.761
   72        1.006   1.390   0.376   2.771
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.752
   75        1.006   1.391   0.376   2.774
   76        1.004   1.378   0.371   2.752
   77        1.006   1.393   0.378   2.776
   78        1.005   1.387   0.374   2.767
   79        1.005   1.387   0.375   2.767
   80        1.009   1.410   0.385   2.804
   81        1.005   1.383   0.373   2.761
   82        1.006   1.393   0.377   2.777
   83        1.007   1.392   0.376   2.776
   84        1.006   1.390   0.375   2.771
   85        1.007   1.396   0.378   2.780
   86        1.009   1.405   0.383   2.797
   87        1.005   1.381   0.372   2.758
   88        1.005   1.387   0.374   2.767
   89        1.006   1.393   0.377   2.776
   90        1.005   1.387   0.374   2.766
   91        1.005   1.389   0.375   2.769
   92        1.008   1.398   0.380   2.785
   93        1.005   1.387   0.374   2.766
   94        1.011   1.397   0.386   2.793
   95        1.011   1.403   0.391   2.806
   96        1.004   1.378   0.370   2.752
   97        1.006   1.389   0.376   2.771
   98        0.999   1.261   0.387   2.647
   99        1.009   1.408   0.384   2.801
  100        1.007   1.390   0.377   2.774
  101        1.018   1.399   0.385   2.803
  102        1.007   1.401   0.381   2.789
  103        1.006   1.393   0.377   2.776
  104        1.007   1.396   0.379   2.783
  105        1.005   1.380   0.371   2.756
  106        1.004   1.379   0.371   2.754
  107        1.004   1.378   0.371   2.753
  108        1.006   1.391   0.376   2.773
  109        1.010   1.392   0.383   2.785
  110        1.004   1.379   0.380   2.763
  111        1.005   1.387   0.374   2.766
  112        1.007   1.392   0.386   2.785
  113        1.009   1.369   0.376   2.754
  114        1.008   1.398   0.379   2.786
  115        0.997   1.303   0.348   2.648
  116        1.036   1.436   0.430   2.902
  117        1.003   1.381   0.374   2.758
  118        1.005   1.385   0.375   2.765
  119        1.000   1.351   0.360   2.711
  120        1.009   1.402   0.381   2.791
  121        1.006   1.389   0.375   2.769
  122        1.003   1.374   0.369   2.747
  123        1.006   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.758
  125        1.005   1.387   0.375   2.768
  126        1.005   1.387   0.374   2.767
  127        1.006   1.390   0.375   2.771
  128        1.004   1.379   0.372   2.755
  129        1.007   1.395   0.378   2.779
  130        1.008   1.398   0.381   2.786
  131        1.007   1.400   0.383   2.789
  132        1.005   1.385   0.373   2.763
  133        1.008   1.405   0.384   2.797
  134        1.006   1.398   0.382   2.785
  135        1.005   1.382   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.384   0.373   2.762
  139        1.005   1.387   0.374   2.766
  140        1.006   1.390   0.376   2.772
  141        1.005   1.384   0.373   2.762
  142        1.005   1.387   0.374   2.766
  143        1.006   1.390   0.376   2.772
  144        1.006   1.388   0.375   2.769
  145        1.006   1.392   0.377   2.775
  146        1.008   1.403   0.381   2.792
  147        1.005   1.386   0.374   2.764
  148        1.004   1.384   0.373   2.762
  149        1.006   1.392   0.377   2.775
  150        1.005   1.387   0.374   2.767
  151        1.239   2.452   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.452   0.000   3.692
  156        1.239   2.451   0.000   3.691
  157        1.239   2.452   0.000   3.692
  158        1.240   2.452   0.000   3.691
  159        1.239   2.452   0.000   3.691
  160        1.239   2.453   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.454   0.000   3.693
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.705
  171        1.241   2.443   0.000   3.684
  172        1.239   2.456   0.000   3.695
  173        1.246   2.436   0.000   3.682
  174        1.240   2.448   0.000   3.688
  175        1.240   2.453   0.000   3.693
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.449   0.000   3.688
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.693
  185        1.244   2.438   0.000   3.682
  186        1.240   2.444   0.000   3.685
  187        1.242   2.443   0.000   3.685
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.682
  191        1.255   2.405   0.000   3.660
  192        1.241   2.465   0.000   3.706
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  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        1.240   2.450   0.000   3.690
  200        1.239   2.452   0.000   3.692
  201        1.240   2.452   0.000   3.691
  202        1.240   2.456   0.000   3.695
  203        1.239   2.449   0.000   3.689
  204        1.240   2.449   0.000   3.689
  205        1.241   2.440   0.000   3.681
  206        1.246   2.459   0.000   3.704
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.686
  211        1.239   2.451   0.000   3.690
  212        1.239   2.449   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.449   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.452   0.000   3.691
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.448   0.000   3.690
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.457   0.000   3.696
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.692
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.450   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.688
  243        1.240   2.451   0.000   3.691
  244        1.249   2.430   0.000   3.679
  245        1.244   2.445   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.241   2.454   0.000   3.695
  248        1.253   2.399   0.000   3.652
  249        1.240   2.455   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.252   2.403   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.455   0.000   3.694
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.694
  258        1.239   2.452   0.000   3.691
  259        1.247   2.432   0.000   3.680
  260        1.243   2.449   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.244   2.443   0.000   3.687
  263        1.245   2.453   0.000   3.698
  264        1.239   2.455   0.000   3.694
  265        1.254   2.407   0.000   3.661
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.240   2.451   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.454   0.000   3.693
  278        1.239   2.450   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.704
  281        1.239   2.448   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.446   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.457   0.000   3.697
  296        1.239   2.450   0.000   3.689
  297        1.239   2.452   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.450   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.156 575.632  56.522 969.310



 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      0.0571: real time      0.0572
    FORNL :  cpu time      1.7990: real time      1.8091
    FORCOR:  cpu time      1.1837: real time      1.1872
    FORHAR:  cpu time      0.0713: real time      0.0716
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.80395775 eV

  energy  without entropy=    -1811.80395774  energy(sigma->0) =    -1811.80395774
 
 d Force = 0.1300889E-01[ 0.797E-03, 0.252E-01]  d Energy = 0.1337501E-01-0.366E-03
 d Force = 0.4787159E+00[ 0.441E+00, 0.516E+00]  d Ewald  = 0.4787362E+00-0.203E-04


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


    POTLOK:  cpu time      1.1393: real time      1.1425


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


 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     0.094624    0.029899
  FORCE total and by dimension    0.517874    0.090090
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.013375  1 .order   -0.013009   -0.025220   -0.000797
  (g-gl).g = 0.216E-01      g.g   = 0.222E-01  gl.gl    = 0.329E-01
 g(Force)  = 0.222E-01   g(Stress)= 0.000E+00 ortho     =-0.548E-03
 gamma     =   0.65782
 trial     =   1.15674
 opt step  =   1.19451  (harmonic =   1.19451) maximal distance =0.00841686
 next E    = -1811.803605   (d E  =  -0.01302)


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


    WAVPRE:  cpu time      0.0608: real time      0.0665
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135820.87 KBytes
  max/ min on nodes  :       7013.70       4291.95

    ORTHCH:  cpu time      0.7140: real time      0.7186
     LOOP+:  cpu time     34.4808: real time     34.7264


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1835: real time      0.1847
    SETDIJ:  cpu time      0.9962: real time      0.9987
     EDDAV:  cpu time      6.7930: real time      6.8485
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1380: real time      0.1386
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      8.1144: real time      8.1741

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.1098165E-04  (-0.8183909E-03)
 number of electron    1199.9999898 magnetization      -0.0000000
 augmentation part      -31.8180613 magnetization      -0.0000023

  free energy =  -0.181180396724E+04  energy without entropy=  -0.181180396724E+04


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1440: real time      0.1450
    SETDIJ:  cpu time      0.9852: real time      0.9875
    EDDIAG:  cpu time      0.7498: real time      0.7542
  RMM-DIIS:  cpu time      2.2549: real time      2.2770
    ORTHCH:  cpu time      0.1574: real time      0.1583
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.2922: real time      4.3229

 eigenvalue-minimisations  :  2082
 total energy-change (2. order) :-0.1939753E-04  (-0.2137375E-04)
 number of electron    1199.9999898 magnetization      -0.0000000
 augmentation part      -31.8180613 magnetization      -0.0000023

  free energy =  -0.181180398664E+04  energy without entropy=  -0.181180398663E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.378   0.371   2.752
    3        1.005   1.386   0.374   2.766
    4        1.010   1.410   0.384   2.805
    5        1.006   1.392   0.376   2.775
    6        1.005   1.388   0.375   2.768
    7        1.008   1.401   0.381   2.790
    8        1.006   1.391   0.376   2.774
    9        1.006   1.391   0.376   2.773
   10        1.009   1.405   0.382   2.796
   11        1.004   1.379   0.371   2.754
   12        1.006   1.389   0.375   2.770
   13        1.010   1.401   0.380   2.791
   14        1.005   1.385   0.373   2.763
   15        1.005   1.386   0.373   2.764
   16        1.011   1.398   0.387   2.796
   17        1.005   1.387   0.375   2.766
   18        1.006   1.388   0.375   2.769
   19        1.020   1.418   0.398   2.835
   20        1.004   1.323   0.354   2.681
   21        1.008   1.397   0.379   2.783
   22        1.008   1.399   0.382   2.789
   23        1.009   1.378   0.370   2.756
   24        1.007   1.399   0.380   2.786
   25        1.011   1.413   0.387   2.811
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.377   2.778
   28        1.007   1.393   0.378   2.778
   29        1.004   1.381   0.372   2.757
   30        1.005   1.385   0.373   2.763
   31        1.013   1.399   0.387   2.799
   32        1.007   1.396   0.379   2.782
   33        1.006   1.389   0.375   2.770
   34        1.021   1.387   0.384   2.792
   35        0.997   1.356   0.367   2.720
   36        1.008   1.400   0.379   2.788
   37        1.034   1.336   0.366   2.736
   38        1.026   1.415   0.389   2.831
   39        1.003   1.374   0.370   2.746
   40        1.021   1.366   0.372   2.759
   41        1.021   1.411   0.387   2.819
   42        1.002   1.370   0.368   2.740
   43        1.010   1.402   0.381   2.793
   44        1.007   1.394   0.377   2.778
   45        1.006   1.392   0.377   2.775
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.766
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.388   2.804
   50        1.006   1.391   0.376   2.773
   51        1.006   1.387   0.374   2.767
   52        1.008   1.404   0.390   2.802
   53        1.007   1.397   0.379   2.783
   54        1.007   1.398   0.380   2.785
   55        1.024   1.391   0.385   2.799
   56        0.999   1.372   0.376   2.747
   57        1.004   1.377   0.370   2.751
   58        1.003   1.384   0.374   2.762
   59        1.006   1.388   0.375   2.769
   60        1.007   1.394   0.378   2.778
   61        1.005   1.386   0.374   2.764
   62        1.006   1.391   0.376   2.772
   63        1.005   1.386   0.374   2.765
   64        1.010   1.408   0.383   2.802
   65        1.006   1.390   0.376   2.771
   66        1.005   1.385   0.373   2.763
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.777
   69        1.005   1.388   0.375   2.768
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.373   2.761
   72        1.006   1.390   0.376   2.771
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.752
   75        1.006   1.391   0.376   2.774
   76        1.004   1.378   0.371   2.753
   77        1.006   1.393   0.378   2.776
   78        1.005   1.387   0.374   2.767
   79        1.005   1.387   0.375   2.767
   80        1.009   1.410   0.385   2.805
   81        1.005   1.383   0.373   2.761
   82        1.006   1.393   0.377   2.777
   83        1.007   1.392   0.376   2.776
   84        1.006   1.390   0.375   2.771
   85        1.007   1.396   0.378   2.781
   86        1.009   1.405   0.383   2.797
   87        1.005   1.381   0.372   2.758
   88        1.005   1.387   0.374   2.767
   89        1.006   1.393   0.377   2.776
   90        1.005   1.387   0.374   2.766
   91        1.005   1.389   0.375   2.769
   92        1.008   1.398   0.380   2.785
   93        1.005   1.387   0.374   2.766
   94        1.011   1.397   0.386   2.793
   95        1.011   1.403   0.391   2.805
   96        1.004   1.378   0.371   2.752
   97        1.006   1.389   0.376   2.771
   98        0.999   1.261   0.387   2.647
   99        1.009   1.408   0.384   2.801
  100        1.007   1.390   0.377   2.774
  101        1.018   1.399   0.385   2.803
  102        1.007   1.401   0.381   2.789
  103        1.006   1.393   0.377   2.776
  104        1.007   1.396   0.379   2.783
  105        1.005   1.381   0.371   2.756
  106        1.004   1.379   0.371   2.754
  107        1.004   1.378   0.371   2.753
  108        1.006   1.391   0.376   2.773
  109        1.010   1.392   0.383   2.785
  110        1.004   1.379   0.380   2.764
  111        1.005   1.387   0.374   2.766
  112        1.007   1.392   0.386   2.785
  113        1.009   1.369   0.376   2.754
  114        1.008   1.398   0.379   2.786
  115        0.997   1.303   0.348   2.647
  116        1.036   1.436   0.430   2.902
  117        1.003   1.381   0.374   2.758
  118        1.005   1.385   0.375   2.765
  119        1.000   1.351   0.360   2.711
  120        1.009   1.402   0.381   2.791
  121        1.006   1.389   0.375   2.769
  122        1.003   1.374   0.369   2.747
  123        1.006   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.758
  125        1.005   1.387   0.375   2.768
  126        1.005   1.387   0.374   2.767
  127        1.006   1.390   0.375   2.771
  128        1.004   1.379   0.372   2.755
  129        1.007   1.394   0.378   2.779
  130        1.008   1.398   0.381   2.786
  131        1.007   1.400   0.382   2.789
  132        1.005   1.385   0.373   2.763
  133        1.008   1.405   0.384   2.797
  134        1.006   1.398   0.382   2.785
  135        1.005   1.382   0.372   2.758
  136        1.005   1.389   0.375   2.769
  137        1.008   1.403   0.381   2.792
  138        1.005   1.384   0.373   2.762
  139        1.005   1.387   0.374   2.766
  140        1.006   1.390   0.376   2.772
  141        1.005   1.384   0.373   2.762
  142        1.005   1.387   0.374   2.766
  143        1.006   1.390   0.376   2.772
  144        1.006   1.388   0.375   2.769
  145        1.006   1.392   0.377   2.775
  146        1.008   1.403   0.381   2.792
  147        1.005   1.386   0.374   2.764
  148        1.004   1.384   0.373   2.762
  149        1.006   1.392   0.377   2.775
  150        1.005   1.387   0.374   2.767
  151        1.239   2.452   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.690
  155        1.239   2.452   0.000   3.692
  156        1.239   2.451   0.000   3.691
  157        1.239   2.453   0.000   3.692
  158        1.240   2.452   0.000   3.691
  159        1.239   2.452   0.000   3.691
  160        1.239   2.453   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.450   0.000   3.690
  164        1.239   2.454   0.000   3.693
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.705
  171        1.241   2.443   0.000   3.684
  172        1.239   2.456   0.000   3.695
  173        1.246   2.436   0.000   3.682
  174        1.240   2.448   0.000   3.688
  175        1.240   2.453   0.000   3.693
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.449   0.000   3.688
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.692
  185        1.244   2.438   0.000   3.682
  186        1.240   2.445   0.000   3.685
  187        1.242   2.443   0.000   3.685
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.682
  191        1.255   2.405   0.000   3.660
  192        1.241   2.465   0.000   3.706
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  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        1.240   2.450   0.000   3.690
  200        1.239   2.452   0.000   3.691
  201        1.240   2.452   0.000   3.692
  202        1.240   2.455   0.000   3.695
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.689
  205        1.241   2.440   0.000   3.680
  206        1.246   2.459   0.000   3.704
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.686
  211        1.239   2.451   0.000   3.690
  212        1.239   2.449   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.449   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.691
  217        1.239   2.452   0.000   3.691
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.688
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.687
  226        1.242   2.448   0.000   3.690
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.457   0.000   3.696
  233        1.240   2.452   0.000   3.692
  234        1.239   2.452   0.000   3.692
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.450   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.688
  243        1.239   2.451   0.000   3.691
  244        1.249   2.430   0.000   3.679
  245        1.244   2.445   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.241   2.454   0.000   3.695
  248        1.253   2.399   0.000   3.652
  249        1.240   2.454   0.000   3.694
  250        1.241   2.457   0.000   3.698
  251        1.252   2.403   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.455   0.000   3.694
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.694
  258        1.239   2.452   0.000   3.691
  259        1.247   2.432   0.000   3.679
  260        1.243   2.449   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.244   2.443   0.000   3.687
  263        1.245   2.453   0.000   3.698
  264        1.239   2.455   0.000   3.694
  265        1.254   2.407   0.000   3.661
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.454   0.000   3.693
  278        1.239   2.450   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.704
  281        1.239   2.448   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.446   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.452   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.457   0.000   3.696
  296        1.239   2.450   0.000   3.689
  297        1.239   2.452   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.450   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.156 575.632  56.521 969.310



 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      0.1300: real time      0.1306
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8014: real time      1.8119
    FORCOR:  cpu time      1.1625: real time      1.2017
    FORHAR:  cpu time      0.0703: real time      0.0705
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.80398664 eV

  energy  without entropy=    -1811.80398663  energy(sigma->0) =    -1811.80398664
 
 d Force = 0.8365552E-05[-0.931E-05, 0.260E-04]  d Energy = 0.2889386E-04-0.205E-04
 d Force = 0.1436780E-01[ 0.143E-01, 0.144E-01]  d Ewald  = 0.1436719E-01 0.612E-06


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


    POTLOK:  cpu time      1.1429: real time      1.1461


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


 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     0.103450    0.031050
  FORCE total and by dimension    0.537799    0.095702
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0610: real time      0.0979
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135841.09 KBytes
  max/ min on nodes  :       7014.96       4293.27

    ORTHCH:  cpu time      0.7106: real time      0.7190
     LOOP+:  cpu time     17.5838: real time     17.7881


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1432: real time      0.1443
    SETDIJ:  cpu time      0.9946: real time      0.9969
     EDDAV:  cpu time      5.9587: real time      6.0045
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1373: real time      0.1379
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.2376: real time      7.2875

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.3605559E-02  (-0.4577822E+00)
 number of electron    1199.9999905 magnetization      -0.0000000
 augmentation part      -31.8173518 magnetization      -0.0000131

  free energy =  -0.181180757280E+04  energy without entropy=  -0.181180757279E+04


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1442: real time      0.1640
    SETDIJ:  cpu time      0.9854: real time      0.9878
    EDDIAG:  cpu time      0.7543: real time      0.7588
  RMM-DIIS:  cpu time      3.5497: real time      3.5735
    ORTHCH:  cpu time      0.1712: real time      0.1729
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1336: real time      0.1341
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      5.7418: real time      5.7945

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5671709E-02  (-0.7134439E-02)
 number of electron    1199.9999905 magnetization      -0.0000000
 augmentation part      -31.8167796 magnetization      -0.0000104

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0101
  1.0101

  free energy =  -0.181181324451E+04  energy without entropy=  -0.181181324450E+04


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1437: real time      0.1446
    SETDIJ:  cpu time      0.9765: real time      0.9910
    EDDIAG:  cpu time      0.7438: real time      0.7483
  RMM-DIIS:  cpu time      3.6404: real time      3.6729
    ORTHCH:  cpu time      0.1661: real time      0.1670
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1370: real time      0.1375
    MIXING:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      5.8119: real time      5.8659

 eigenvalue-minimisations  :  3569
 total energy-change (2. order) :-0.5630900E-03  (-0.1022327E-02)
 number of electron    1199.9999905 magnetization      -0.0000000
 augmentation part      -31.8166836 magnetization      -0.0000056

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2468
  1.2468  1.2468

  free energy =  -0.181181380760E+04  energy without entropy=  -0.181181380759E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1491: real time      0.1500
    SETDIJ:  cpu time      0.9979: real time      1.0004
    EDDIAG:  cpu time      0.7399: real time      0.7442
  RMM-DIIS:  cpu time      3.3543: real time      3.3838
    ORTHCH:  cpu time      0.1603: real time      0.1612
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1369: real time      0.1374
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.5422: real time      5.5809

 eigenvalue-minimisations  :  3290
 total energy-change (2. order) : 0.2518702E-03  (-0.1334461E-03)
 number of electron    1199.9999905 magnetization      -0.0000000
 augmentation part      -31.8170121 magnetization      -0.0000035

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4422
  2.1484  0.9332  1.2452

  free energy =  -0.181181355573E+04  energy without entropy=  -0.181181355572E+04


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1440: real time      0.1450
    SETDIJ:  cpu time      0.9888: real time      0.9912
    EDDIAG:  cpu time      0.7342: real time      0.7387
  RMM-DIIS:  cpu time      2.5082: real time      2.5253
    ORTHCH:  cpu time      0.1575: real time      0.1583
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.5337: real time      4.5596

 eigenvalue-minimisations  :  2294
 total energy-change (2. order) : 0.5704467E-05  (-0.4186658E-04)
 number of electron    1199.9999905 magnetization      -0.0000000
 augmentation part      -31.8170121 magnetization      -0.0000035

  free energy =  -0.181181355003E+04  energy without entropy=  -0.181181355002E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.377   0.370   2.751
    3        1.005   1.387   0.374   2.766
    4        1.010   1.410   0.384   2.804
    5        1.006   1.393   0.377   2.776
    6        1.005   1.388   0.374   2.767
    7        1.008   1.401   0.381   2.789
    8        1.006   1.391   0.376   2.773
    9        1.006   1.390   0.376   2.771
   10        1.009   1.405   0.382   2.795
   11        1.004   1.378   0.371   2.753
   12        1.005   1.388   0.375   2.769
   13        1.009   1.400   0.380   2.789
   14        1.005   1.386   0.374   2.764
   15        1.005   1.385   0.373   2.764
   16        1.011   1.396   0.386   2.793
   17        1.005   1.387   0.375   2.767
   18        1.006   1.389   0.375   2.770
   19        1.020   1.417   0.397   2.834
   20        1.004   1.322   0.354   2.681
   21        1.007   1.397   0.379   2.783
   22        1.008   1.399   0.381   2.788
   23        1.009   1.378   0.370   2.757
   24        1.007   1.399   0.380   2.786
   25        1.011   1.413   0.388   2.811
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.378   2.779
   28        1.007   1.393   0.377   2.777
   29        1.005   1.381   0.372   2.758
   30        1.005   1.385   0.373   2.763
   31        1.013   1.399   0.387   2.799
   32        1.007   1.398   0.379   2.784
   33        1.006   1.390   0.376   2.772
   34        1.021   1.388   0.385   2.794
   35        0.997   1.355   0.367   2.719
   36        1.008   1.399   0.379   2.786
   37        1.035   1.339   0.368   2.741
   38        1.026   1.415   0.389   2.830
   39        1.003   1.374   0.370   2.746
   40        1.021   1.368   0.372   2.761
   41        1.021   1.411   0.387   2.819
   42        1.002   1.370   0.368   2.740
   43        1.010   1.402   0.381   2.793
   44        1.007   1.395   0.378   2.780
   45        1.006   1.393   0.377   2.776
   46        1.005   1.383   0.373   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.386   0.374   2.765
   49        1.013   1.402   0.388   2.803
   50        1.006   1.391   0.377   2.774
   51        1.006   1.389   0.375   2.770
   52        1.008   1.403   0.390   2.801
   53        1.007   1.397   0.379   2.784
   54        1.007   1.399   0.380   2.786
   55        1.024   1.393   0.385   2.802
   56        0.998   1.369   0.375   2.743
   57        1.004   1.376   0.370   2.750
   58        1.003   1.384   0.374   2.761
   59        1.006   1.387   0.374   2.767
   60        1.007   1.395   0.378   2.779
   61        1.005   1.387   0.374   2.766
   62        1.006   1.389   0.375   2.770
   63        1.005   1.386   0.374   2.765
   64        1.010   1.408   0.383   2.802
   65        1.006   1.391   0.376   2.773
   66        1.005   1.385   0.373   2.763
   67        1.007   1.394   0.378   2.778
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.006   1.391   0.376   2.772
   73        1.008   1.398   0.379   2.785
   74        1.004   1.379   0.370   2.753
   75        1.006   1.392   0.377   2.774
   76        1.004   1.380   0.371   2.755
   77        1.006   1.393   0.378   2.776
   78        1.005   1.388   0.375   2.768
   79        1.005   1.387   0.375   2.767
   80        1.009   1.410   0.385   2.804
   81        1.005   1.384   0.373   2.761
   82        1.007   1.395   0.378   2.779
   83        1.007   1.390   0.376   2.773
   84        1.006   1.389   0.375   2.770
   85        1.007   1.396   0.379   2.782
   86        1.009   1.404   0.382   2.795
   87        1.005   1.381   0.372   2.758
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.768
   91        1.006   1.388   0.375   2.769
   92        1.008   1.397   0.379   2.784
   93        1.005   1.387   0.375   2.767
   94        1.010   1.395   0.385   2.790
   95        1.011   1.401   0.390   2.803
   96        1.004   1.378   0.370   2.752
   97        1.006   1.389   0.376   2.771
   98        0.999   1.263   0.388   2.650
   99        1.009   1.408   0.384   2.801
  100        1.007   1.389   0.377   2.772
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.786
  103        1.006   1.393   0.377   2.776
  104        1.008   1.397   0.380   2.784
  105        1.005   1.381   0.372   2.757
  106        1.004   1.379   0.371   2.755
  107        1.004   1.377   0.371   2.751
  108        1.006   1.391   0.376   2.774
  109        1.010   1.391   0.383   2.784
  110        1.004   1.380   0.380   2.764
  111        1.005   1.388   0.375   2.768
  112        1.006   1.390   0.385   2.781
  113        1.008   1.369   0.377   2.754
  114        1.008   1.398   0.379   2.786
  115        0.997   1.305   0.349   2.651
  116        1.036   1.434   0.430   2.900
  117        1.003   1.381   0.374   2.757
  118        1.005   1.383   0.374   2.762
  119        1.000   1.352   0.360   2.711
  120        1.008   1.401   0.380   2.790
  121        1.006   1.388   0.375   2.768
  122        1.004   1.377   0.370   2.750
  123        1.006   1.388   0.375   2.768
  124        1.005   1.383   0.373   2.761
  125        1.005   1.387   0.375   2.766
  126        1.005   1.387   0.374   2.767
  127        1.006   1.390   0.376   2.771
  128        1.004   1.378   0.372   2.754
  129        1.007   1.394   0.377   2.778
  130        1.007   1.396   0.380   2.783
  131        1.007   1.402   0.383   2.793
  132        1.005   1.384   0.373   2.762
  133        1.008   1.403   0.383   2.795
  134        1.006   1.397   0.381   2.784
  135        1.004   1.379   0.370   2.754
  136        1.005   1.389   0.375   2.770
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.005   1.387   0.374   2.767
  140        1.006   1.392   0.376   2.774
  141        1.005   1.387   0.374   2.766
  142        1.005   1.387   0.374   2.766
  143        1.006   1.389   0.375   2.770
  144        1.006   1.389   0.375   2.770
  145        1.006   1.390   0.375   2.771
  146        1.009   1.404   0.381   2.794
  147        1.005   1.387   0.374   2.767
  148        1.004   1.385   0.374   2.763
  149        1.006   1.392   0.377   2.775
  150        1.005   1.387   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.690
  154        1.239   2.451   0.000   3.691
  155        1.239   2.452   0.000   3.692
  156        1.239   2.451   0.000   3.691
  157        1.239   2.453   0.000   3.692
  158        1.240   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.691
  160        1.239   2.453   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.691
  164        1.239   2.454   0.000   3.693
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.244   2.462   0.000   3.706
  171        1.241   2.443   0.000   3.684
  172        1.239   2.456   0.000   3.695
  173        1.246   2.436   0.000   3.682
  174        1.240   2.449   0.000   3.688
  175        1.240   2.453   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.449   0.000   3.688
  183        1.240   2.453   0.000   3.692
  184        1.240   2.452   0.000   3.692
  185        1.243   2.440   0.000   3.683
  186        1.240   2.444   0.000   3.685
  187        1.242   2.443   0.000   3.685
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.690
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.455   0.000   3.695
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.680
  206        1.246   2.458   0.000   3.704
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.449   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.449   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.688
  223        1.239   2.454   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.687
  226        1.242   2.448   0.000   3.691
  227        1.239   2.452   0.000   3.691
  228        1.239   2.451   0.000   3.691
  229        1.242   2.458   0.000   3.700
  230        1.240   2.446   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.456   0.000   3.696
  233        1.240   2.452   0.000   3.691
  234        1.239   2.453   0.000   3.692
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.450   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.449   0.000   3.688
  243        1.239   2.451   0.000   3.691
  244        1.249   2.430   0.000   3.679
  245        1.244   2.444   0.000   3.689
  246        1.239   2.449   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.399   0.000   3.652
  249        1.240   2.455   0.000   3.695
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.692
  253        1.239   2.455   0.000   3.694
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.689
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.247   2.433   0.000   3.680
  260        1.243   2.450   0.000   3.693
  261        1.239   2.450   0.000   3.690
  262        1.245   2.443   0.000   3.688
  263        1.245   2.454   0.000   3.698
  264        1.239   2.456   0.000   3.695
  265        1.254   2.407   0.000   3.661
  266        1.247   2.453   0.000   3.699
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.455   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.691
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.454   0.000   3.692
  278        1.239   2.450   0.000   3.689
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.705
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.463   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.446   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.690
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.450   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.638  56.524 969.317



 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      0.1293: real time      0.1298
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.8028: real time      1.8136
    FORCOR:  cpu time      1.2111: real time      1.2147
    FORHAR:  cpu time      0.0709: real time      0.0711
    MIXING:  cpu time      0.0028: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.81355003 eV

  energy  without entropy=    -1811.81355002  energy(sigma->0) =    -1811.81355002
 
 d Force = 0.9405835E-02[ 0.275E-02, 0.161E-01]  d Energy = 0.9563385E-02-0.158E-03
 d Force = 0.3510422E-01[ 0.207E-01, 0.496E-01]  d Ewald  = 0.3509908E-01 0.514E-05


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


    POTLOK:  cpu time      1.1624: real time      1.1659


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.069395    0.023729
  FORCE total and by dimension    0.411003    0.062727
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.009563  1 .order   -0.009406   -0.016062   -0.002750
  (g-gl).g = 0.142E-01      g.g   = 0.140E-01  gl.gl    = 0.222E-01
 g(Force)  = 0.140E-01   g(Stress)= 0.000E+00 ortho     =-0.246E-03
 gamma     =   0.64036
 trial     =   1.16429
 opt step  =   1.40480  (harmonic =   1.40480) maximal distance =0.01086727
 next E    = -1811.813676   (d E  =  -0.00969)


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


    WAVPRE:  cpu time      0.0611: real time      0.0669
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135846.05 KBytes
  max/ min on nodes  :       7015.29       4293.52

    ORTHCH:  cpu time      0.7124: real time      0.7166
     LOOP+:  cpu time     34.1378: real time     34.3958


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1427: real time      0.1438
    SETDIJ:  cpu time      0.9971: real time      0.9994
     EDDAV:  cpu time      6.3343: real time      6.3750
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1370: real time      0.1376
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.6145: real time      7.6593

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) :-0.2067685E-04  (-0.1964109E-01)
 number of electron    1199.9999907 magnetization      -0.0000000
 augmentation part      -31.8169169 magnetization      -0.0000043

  free energy =  -0.181181357641E+04  energy without entropy=  -0.181181357640E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1473: real time      0.1637
    SETDIJ:  cpu time      0.9938: real time      0.9962
    EDDIAG:  cpu time      0.8039: real time      0.8084
  RMM-DIIS:  cpu time      3.4337: real time      3.4703
    ORTHCH:  cpu time      0.1619: real time      0.1628
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1358: real time      0.1363
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      5.6806: real time      5.7418

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2671134E-03  (-0.3252561E-03)
 number of electron    1199.9999907 magnetization      -0.0000000
 augmentation part      -31.8168750 magnetization      -0.0000030

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0003
  1.0003

  free energy =  -0.181181384352E+04  energy without entropy=  -0.181181384351E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1442: real time      0.1452
    SETDIJ:  cpu time      0.9929: real time      0.9953
    EDDIAG:  cpu time      0.7482: real time      0.7527
  RMM-DIIS:  cpu time      2.5728: real time      2.5907
    ORTHCH:  cpu time      0.1569: real time      0.1579
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.6158: real time      4.6425

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.2865406E-04  (-0.4577173E-04)
 number of electron    1199.9999907 magnetization      -0.0000000
 augmentation part      -31.8168750 magnetization      -0.0000030

  free energy =  -0.181181387217E+04  energy without entropy=  -0.181181387217E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.377   0.370   2.751
    3        1.005   1.387   0.374   2.766
    4        1.010   1.409   0.384   2.804
    5        1.007   1.393   0.377   2.777
    6        1.005   1.388   0.374   2.767
    7        1.008   1.401   0.381   2.789
    8        1.006   1.391   0.376   2.773
    9        1.006   1.390   0.376   2.771
   10        1.009   1.405   0.382   2.795
   11        1.004   1.378   0.370   2.753
   12        1.005   1.388   0.375   2.768
   13        1.009   1.400   0.380   2.789
   14        1.005   1.386   0.374   2.765
   15        1.005   1.385   0.373   2.764
   16        1.011   1.396   0.385   2.792
   17        1.005   1.387   0.375   2.767
   18        1.006   1.389   0.375   2.770
   19        1.020   1.417   0.397   2.834
   20        1.004   1.322   0.354   2.681
   21        1.007   1.397   0.379   2.783
   22        1.008   1.399   0.381   2.788
   23        1.009   1.378   0.370   2.757
   24        1.007   1.399   0.379   2.785
   25        1.011   1.413   0.388   2.811
   26        1.002   1.323   0.353   2.678
   27        1.007   1.394   0.378   2.779
   28        1.007   1.392   0.377   2.777
   29        1.005   1.382   0.372   2.758
   30        1.005   1.385   0.373   2.763
   31        1.013   1.399   0.387   2.799
   32        1.007   1.398   0.380   2.785
   33        1.006   1.391   0.376   2.773
   34        1.021   1.388   0.385   2.794
   35        0.997   1.355   0.367   2.719
   36        1.008   1.399   0.379   2.786
   37        1.035   1.339   0.368   2.742
   38        1.026   1.415   0.389   2.830
   39        1.003   1.373   0.370   2.746
   40        1.021   1.368   0.372   2.761
   41        1.021   1.411   0.387   2.819
   42        1.002   1.370   0.367   2.739
   43        1.010   1.402   0.381   2.792
   44        1.007   1.395   0.378   2.780
   45        1.006   1.393   0.377   2.776
   46        1.005   1.383   0.373   2.761
   47        1.005   1.388   0.375   2.768
   48        1.005   1.387   0.374   2.766
   49        1.013   1.402   0.388   2.803
   50        1.006   1.391   0.377   2.774
   51        1.006   1.389   0.375   2.770
   52        1.008   1.403   0.390   2.801
   53        1.007   1.398   0.379   2.784
   54        1.007   1.399   0.380   2.786
   55        1.024   1.394   0.386   2.803
   56        0.998   1.369   0.374   2.742
   57        1.004   1.376   0.370   2.750
   58        1.003   1.384   0.374   2.761
   59        1.006   1.387   0.374   2.767
   60        1.007   1.395   0.378   2.780
   61        1.005   1.387   0.375   2.767
   62        1.006   1.389   0.375   2.770
   63        1.005   1.386   0.374   2.765
   64        1.010   1.408   0.383   2.802
   65        1.006   1.391   0.376   2.773
   66        1.005   1.385   0.373   2.762
   67        1.007   1.394   0.378   2.778
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.759
   72        1.006   1.391   0.376   2.773
   73        1.008   1.398   0.379   2.785
   74        1.004   1.379   0.370   2.753
   75        1.006   1.392   0.377   2.775
   76        1.004   1.380   0.371   2.755
   77        1.006   1.393   0.378   2.776
   78        1.005   1.388   0.375   2.769
   79        1.005   1.387   0.375   2.767
   80        1.009   1.410   0.385   2.804
   81        1.005   1.384   0.373   2.762
   82        1.007   1.395   0.378   2.780
   83        1.007   1.390   0.375   2.772
   84        1.006   1.389   0.375   2.769
   85        1.007   1.396   0.379   2.782
   86        1.009   1.404   0.382   2.795
   87        1.005   1.381   0.372   2.758
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.776
   90        1.005   1.388   0.375   2.768
   91        1.005   1.388   0.375   2.769
   92        1.008   1.397   0.379   2.784
   93        1.005   1.388   0.375   2.768
   94        1.010   1.395   0.385   2.790
   95        1.011   1.401   0.390   2.802
   96        1.004   1.378   0.370   2.752
   97        1.006   1.389   0.376   2.772
   98        0.999   1.264   0.389   2.651
   99        1.009   1.408   0.384   2.801
  100        1.007   1.389   0.377   2.772
  101        1.018   1.398   0.385   2.800
  102        1.007   1.399   0.380   2.786
  103        1.006   1.393   0.377   2.776
  104        1.008   1.397   0.380   2.784
  105        1.005   1.381   0.372   2.757
  106        1.004   1.379   0.371   2.755
  107        1.004   1.377   0.370   2.751
  108        1.006   1.392   0.376   2.774
  109        1.010   1.391   0.383   2.784
  110        1.004   1.380   0.381   2.764
  111        1.005   1.388   0.375   2.768
  112        1.006   1.389   0.385   2.780
  113        1.008   1.369   0.377   2.754
  114        1.008   1.398   0.379   2.786
  115        0.997   1.306   0.349   2.652
  116        1.036   1.434   0.429   2.899
  117        1.003   1.380   0.374   2.757
  118        1.005   1.383   0.374   2.762
  119        1.000   1.352   0.360   2.712
  120        1.008   1.401   0.380   2.790
  121        1.005   1.388   0.375   2.768
  122        1.004   1.377   0.370   2.751
  123        1.006   1.388   0.375   2.768
  124        1.005   1.384   0.373   2.762
  125        1.005   1.386   0.375   2.766
  126        1.005   1.387   0.374   2.767
  127        1.006   1.390   0.376   2.771
  128        1.004   1.378   0.371   2.753
  129        1.007   1.393   0.377   2.777
  130        1.007   1.396   0.380   2.782
  131        1.007   1.403   0.384   2.793
  132        1.005   1.384   0.373   2.762
  133        1.008   1.403   0.383   2.794
  134        1.006   1.397   0.381   2.784
  135        1.004   1.378   0.370   2.753
  136        1.006   1.389   0.376   2.771
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.005   1.388   0.375   2.767
  140        1.006   1.392   0.377   2.775
  141        1.005   1.387   0.374   2.767
  142        1.005   1.387   0.374   2.766
  143        1.006   1.389   0.375   2.770
  144        1.006   1.389   0.375   2.770
  145        1.006   1.389   0.375   2.770
  146        1.009   1.404   0.382   2.794
  147        1.005   1.387   0.375   2.767
  148        1.005   1.385   0.374   2.764
  149        1.006   1.392   0.377   2.775
  150        1.005   1.386   0.374   2.766
  151        1.239   2.451   0.000   3.690
  152        1.239   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.689
  154        1.239   2.451   0.000   3.691
  155        1.240   2.453   0.000   3.692
  156        1.239   2.451   0.000   3.691
  157        1.239   2.453   0.000   3.692
  158        1.240   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.691
  160        1.239   2.453   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.452   0.000   3.691
  164        1.239   2.454   0.000   3.693
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.244   2.462   0.000   3.706
  171        1.241   2.443   0.000   3.684
  172        1.239   2.455   0.000   3.695
  173        1.246   2.436   0.000   3.682
  174        1.240   2.449   0.000   3.689
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.682
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.449   0.000   3.688
  183        1.240   2.453   0.000   3.692
  184        1.240   2.452   0.000   3.691
  185        1.243   2.440   0.000   3.683
  186        1.240   2.444   0.000   3.685
  187        1.242   2.443   0.000   3.684
  188        1.257   2.408   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  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        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.455   0.000   3.695
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.680
  206        1.246   2.458   0.000   3.704
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.448   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.449   0.000   3.689
  213        1.239   2.451   0.000   3.690
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.690
  217        1.239   2.452   0.000   3.691
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.688
  223        1.239   2.454   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.687
  226        1.242   2.448   0.000   3.691
  227        1.239   2.452   0.000   3.691
  228        1.239   2.451   0.000   3.691
  229        1.241   2.458   0.000   3.699
  230        1.240   2.446   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.451   0.000   3.691
  234        1.239   2.453   0.000   3.692
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.450   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.449   0.000   3.688
  243        1.240   2.451   0.000   3.691
  244        1.249   2.430   0.000   3.679
  245        1.244   2.444   0.000   3.688
  246        1.239   2.449   0.000   3.688
  247        1.241   2.453   0.000   3.693
  248        1.253   2.399   0.000   3.651
  249        1.240   2.456   0.000   3.695
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.692
  253        1.239   2.455   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.450   0.000   3.689
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.247   2.433   0.000   3.680
  260        1.243   2.450   0.000   3.693
  261        1.239   2.450   0.000   3.689
  262        1.245   2.444   0.000   3.689
  263        1.245   2.454   0.000   3.698
  264        1.239   2.456   0.000   3.695
  265        1.254   2.407   0.000   3.661
  266        1.247   2.453   0.000   3.699
  267        1.239   2.454   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.455   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.450   0.000   3.690
  273        1.239   2.451   0.000   3.691
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.690
  277        1.239   2.454   0.000   3.692
  278        1.239   2.450   0.000   3.689
  279        1.239   2.454   0.000   3.693
  280        1.244   2.461   0.000   3.705
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.463   0.000   3.704
  284        1.239   2.447   0.000   3.687
  285        1.240   2.446   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.690
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.690
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.639  56.524 969.319



 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      0.1309: real time      0.1315
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.7949: real time      1.8081
    FORCOR:  cpu time      1.1796: real time      1.1829
    FORHAR:  cpu time      0.0698: real time      0.0700
    MIXING:  cpu time      0.0024: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.81387217 eV

  energy  without entropy=    -1811.81387217  energy(sigma->0) =    -1811.81387217
 
 d Force = 0.2468335E-03[-0.744E-04, 0.568E-03]  d Energy = 0.3221487E-03-0.753E-04
 d Force = 0.3651410E-02[ 0.304E-02, 0.427E-02]  d Ewald  = 0.3652401E-02-0.991E-06


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


    POTLOK:  cpu time      1.1494: real time      1.1528


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


 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     0.101284    0.027686
  FORCE total and by dimension    0.479528    0.093156
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0610: real time      0.0660
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135848.93 KBytes
  max/ min on nodes  :       7014.09       4294.97

    ORTHCH:  cpu time      0.7679: real time      0.7723
     LOOP+:  cpu time     23.1620: real time     23.3324


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1583: real time      0.1594
    SETDIJ:  cpu time      0.9929: real time      0.9952
     EDDAV:  cpu time      5.9612: real time      6.0056
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1376: real time      0.1381
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.2537: real time      7.3021

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.8140522E-03  (-0.4770577E+00)
 number of electron    1199.9999914 magnetization      -0.0000000
 augmentation part      -31.8174336 magnetization      -0.0000138

  free energy =  -0.181181465757E+04  energy without entropy=  -0.181181465756E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1422: real time      0.1433
    SETDIJ:  cpu time      0.9988: real time      1.0012
    EDDIAG:  cpu time      0.7477: real time      0.7520
  RMM-DIIS:  cpu time      3.4596: real time      3.4895
    ORTHCH:  cpu time      0.1563: real time      0.1572
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1357: real time      0.1362
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      5.6448: real time      5.6839

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.5926098E-02  (-0.7431683E-02)
 number of electron    1199.9999914 magnetization      -0.0000000
 augmentation part      -31.8166598 magnetization      -0.0000077

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0108
  1.0108

  free energy =  -0.181182058367E+04  energy without entropy=  -0.181182058365E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1580: real time      0.1595
    SETDIJ:  cpu time      0.9886: real time      0.9910
    EDDIAG:  cpu time      0.7905: real time      0.7951
  RMM-DIIS:  cpu time      3.6533: real time      3.6925
    ORTHCH:  cpu time      0.1569: real time      0.1577
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1357: real time      0.1363
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8871: real time      5.9362

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.5983818E-03  (-0.1084053E-02)
 number of electron    1199.9999914 magnetization      -0.0000000
 augmentation part      -31.8168728 magnetization      -0.0000016

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2070
  1.2070  1.2070

  free energy =  -0.181182118205E+04  energy without entropy=  -0.181182118203E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1436: real time      0.1447
    SETDIJ:  cpu time      0.9931: real time      0.9955
    EDDIAG:  cpu time      0.7404: real time      0.7448
  RMM-DIIS:  cpu time      3.3340: real time      3.3565
    ORTHCH:  cpu time      0.1703: real time      0.1713
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1371: real time      0.1377
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.5227: real time      5.5547

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) : 0.2502186E-03  (-0.1333428E-03)
 number of electron    1199.9999914 magnetization      -0.0000000
 augmentation part      -31.8176933 magnetization       0.0000011

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4562
  2.1831  0.9352  1.2505

  free energy =  -0.181182093183E+04  energy without entropy=  -0.181182093182E+04


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1457: real time      0.1466
    SETDIJ:  cpu time      0.9926: real time      0.9950
    EDDIAG:  cpu time      0.7367: real time      0.7413
  RMM-DIIS:  cpu time      2.4878: real time      2.5048
    ORTHCH:  cpu time      0.1608: real time      0.1617
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.5252: real time      4.5508

 eigenvalue-minimisations  :  2329
 total energy-change (2. order) : 0.1338799E-04  (-0.4571676E-04)
 number of electron    1199.9999914 magnetization      -0.0000000
 augmentation part      -31.8176933 magnetization       0.0000011

  free energy =  -0.181182091845E+04  energy without entropy=  -0.181182091843E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.769
    2        1.004   1.378   0.370   2.752
    3        1.005   1.386   0.374   2.765
    4        1.010   1.408   0.383   2.801
    5        1.007   1.394   0.377   2.777
    6        1.005   1.387   0.374   2.767
    7        1.007   1.400   0.380   2.788
    8        1.006   1.391   0.376   2.773
    9        1.005   1.388   0.375   2.768
   10        1.009   1.406   0.383   2.798
   11        1.004   1.380   0.371   2.755
   12        1.005   1.387   0.374   2.766
   13        1.010   1.401   0.380   2.791
   14        1.005   1.387   0.375   2.767
   15        1.005   1.386   0.374   2.765
   16        1.011   1.397   0.386   2.794
   17        1.005   1.386   0.374   2.765
   18        1.006   1.389   0.375   2.770
   19        1.020   1.418   0.397   2.834
   20        1.004   1.320   0.353   2.677
   21        1.007   1.396   0.378   2.782
   22        1.008   1.397   0.380   2.786
   23        1.009   1.377   0.369   2.756
   24        1.007   1.398   0.379   2.785
   25        1.011   1.412   0.387   2.809
   26        1.002   1.322   0.353   2.676
   27        1.007   1.395   0.378   2.779
   28        1.007   1.394   0.378   2.779
   29        1.005   1.382   0.372   2.760
   30        1.005   1.386   0.374   2.765
   31        1.013   1.399   0.387   2.799
   32        1.007   1.398   0.379   2.784
   33        1.006   1.391   0.376   2.773
   34        1.021   1.387   0.385   2.793
   35        0.997   1.355   0.367   2.719
   36        1.008   1.397   0.378   2.783
   37        1.034   1.337   0.367   2.738
   38        1.027   1.416   0.389   2.831
   39        1.003   1.374   0.370   2.746
   40        1.021   1.368   0.372   2.761
   41        1.021   1.411   0.387   2.819
   42        1.002   1.368   0.367   2.737
   43        1.010   1.404   0.382   2.796
   44        1.007   1.395   0.378   2.780
   45        1.006   1.392   0.377   2.775
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.766
   49        1.013   1.402   0.388   2.803
   50        1.006   1.392   0.377   2.776
   51        1.006   1.391   0.376   2.773
   52        1.008   1.404   0.390   2.802
   53        1.007   1.398   0.379   2.784
   54        1.008   1.399   0.380   2.787
   55        1.024   1.393   0.385   2.802
   56        0.998   1.369   0.374   2.742
   57        1.004   1.375   0.369   2.748
   58        1.003   1.384   0.375   2.762
   59        1.006   1.386   0.374   2.765
   60        1.007   1.396   0.379   2.782
   61        1.005   1.389   0.376   2.770
   62        1.006   1.389   0.375   2.769
   63        1.005   1.386   0.374   2.765
   64        1.011   1.409   0.383   2.803
   65        1.006   1.391   0.376   2.774
   66        1.005   1.385   0.373   2.763
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.377   2.774
   69        1.005   1.388   0.375   2.768
   70        1.011   1.415   0.386   2.812
   71        1.005   1.382   0.372   2.759
   72        1.006   1.392   0.377   2.775
   73        1.008   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.753
   75        1.006   1.391   0.376   2.774
   76        1.004   1.380   0.371   2.755
   77        1.006   1.393   0.378   2.776
   78        1.006   1.389   0.375   2.770
   79        1.005   1.388   0.375   2.769
   80        1.009   1.411   0.385   2.805
   81        1.005   1.383   0.373   2.761
   82        1.006   1.393   0.377   2.776
   83        1.007   1.388   0.375   2.770
   84        1.006   1.389   0.375   2.770
   85        1.007   1.395   0.378   2.779
   86        1.009   1.404   0.382   2.795
   87        1.005   1.382   0.372   2.759
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.389   0.375   2.769
   92        1.008   1.397   0.379   2.784
   93        1.006   1.390   0.376   2.771
   94        1.010   1.394   0.384   2.788
   95        1.011   1.401   0.390   2.802
   96        1.004   1.376   0.370   2.749
   97        1.006   1.388   0.376   2.770
   98        0.998   1.262   0.388   2.648
   99        1.009   1.409   0.385   2.803
  100        1.006   1.388   0.376   2.771
  101        1.018   1.397   0.384   2.799
  102        1.007   1.399   0.380   2.786
  103        1.007   1.394   0.377   2.777
  104        1.008   1.398   0.380   2.786
  105        1.005   1.380   0.371   2.756
  106        1.004   1.379   0.371   2.755
  107        1.004   1.378   0.371   2.753
  108        1.006   1.392   0.376   2.774
  109        1.010   1.389   0.382   2.781
  110        1.004   1.381   0.381   2.766
  111        1.005   1.386   0.374   2.765
  112        1.006   1.390   0.385   2.781
  113        1.008   1.368   0.376   2.753
  114        1.008   1.399   0.380   2.786
  115        0.997   1.306   0.349   2.652
  116        1.035   1.431   0.428   2.894
  117        1.003   1.378   0.373   2.753
  118        1.005   1.383   0.374   2.762
  119        1.000   1.351   0.360   2.710
  120        1.008   1.401   0.380   2.789
  121        1.005   1.387   0.374   2.767
  122        1.004   1.379   0.371   2.754
  123        1.006   1.388   0.375   2.769
  124        1.005   1.383   0.373   2.760
  125        1.005   1.387   0.375   2.767
  126        1.005   1.387   0.374   2.767
  127        1.006   1.390   0.375   2.771
  128        1.004   1.379   0.372   2.755
  129        1.007   1.394   0.377   2.778
  130        1.007   1.397   0.380   2.784
  131        1.008   1.404   0.384   2.796
  132        1.005   1.384   0.373   2.762
  133        1.008   1.402   0.382   2.792
  134        1.006   1.397   0.381   2.783
  135        1.004   1.379   0.370   2.753
  136        1.005   1.388   0.375   2.768
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.005   1.387   0.374   2.767
  140        1.006   1.393   0.377   2.776
  141        1.006   1.389   0.375   2.770
  142        1.006   1.388   0.375   2.769
  143        1.006   1.389   0.375   2.770
  144        1.006   1.389   0.375   2.769
  145        1.006   1.390   0.375   2.771
  146        1.009   1.405   0.382   2.795
  147        1.005   1.387   0.374   2.766
  148        1.005   1.388   0.375   2.767
  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   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.690
  154        1.239   2.452   0.000   3.691
  155        1.240   2.452   0.000   3.692
  156        1.239   2.451   0.000   3.691
  157        1.239   2.453   0.000   3.692
  158        1.240   2.450   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   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.691
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.695
  173        1.246   2.436   0.000   3.682
  174        1.240   2.448   0.000   3.688
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.691
  182        1.239   2.449   0.000   3.688
  183        1.240   2.453   0.000   3.693
  184        1.240   2.452   0.000   3.691
  185        1.243   2.440   0.000   3.683
  186        1.240   2.444   0.000   3.684
  187        1.242   2.443   0.000   3.684
  188        1.257   2.408   0.000   3.665
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.681
  191        1.255   2.406   0.000   3.661
  192        1.241   2.463   0.000   3.705
  193        1.240   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.690
  202        1.240   2.455   0.000   3.695
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.681
  206        1.246   2.457   0.000   3.702
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.453   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.689
  223        1.239   2.455   0.000   3.694
  224        1.239   2.455   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.448   0.000   3.690
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.242   2.458   0.000   3.699
  230        1.240   2.445   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.456   0.000   3.696
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.450   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.688
  243        1.239   2.452   0.000   3.692
  244        1.249   2.429   0.000   3.679
  245        1.244   2.444   0.000   3.688
  246        1.239   2.449   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.399   0.000   3.652
  249        1.239   2.456   0.000   3.695
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.692
  253        1.239   2.455   0.000   3.694
  254        1.240   2.447   0.000   3.687
  255        1.239   2.450   0.000   3.689
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.247   2.433   0.000   3.679
  260        1.243   2.450   0.000   3.693
  261        1.239   2.450   0.000   3.690
  262        1.245   2.441   0.000   3.686
  263        1.245   2.454   0.000   3.698
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.454   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.455   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.691
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.450   0.000   3.689
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.705
  281        1.239   2.448   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.463   0.000   3.704
  284        1.239   2.447   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.448   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.688
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.629  56.521 969.305



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000   0.000
    4        0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8       -0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000  -0.000   0.000
   26       -0.000  -0.000   0.000  -0.000
   27       -0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000  -0.000   0.000  -0.000
   36       -0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40       -0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000  -0.000  -0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000  -0.000  -0.000  -0.000
   45        0.000  -0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000  -0.000   0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64       -0.000  -0.000  -0.000  -0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72        0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000   0.000  -0.000  -0.000
   76       -0.000   0.000  -0.000   0.000
   77        0.000  -0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000   0.000  -0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000  -0.000  -0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000  -0.000
  102        0.000  -0.000   0.000  -0.000
  103        0.000   0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000   0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000   0.000
  111       -0.000   0.000  -0.000  -0.000
  112       -0.000   0.000  -0.000   0.000
  113        0.000  -0.000   0.000   0.000
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000   0.000
  123       -0.000  -0.000  -0.000  -0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000  -0.000  -0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000   0.000  -0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132        0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000  -0.000
  134        0.000  -0.000  -0.000  -0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000  -0.000   0.000
  137       -0.000  -0.000   0.000  -0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142       -0.000  -0.000   0.000  -0.000
  143       -0.000   0.000  -0.000  -0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000  -0.000  -0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212       -0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218        0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000   0.000   0.000   0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233        0.000   0.000   0.000   0.000
  234        0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237        0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000   0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246       -0.000   0.000   0.000   0.000
  247        0.000  -0.000   0.000  -0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000  -0.000   0.000  -0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252        0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269       -0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280       -0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292       -0.000  -0.000   0.000  -0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1289: real time      0.1294
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8669: real time      1.8776
    FORCOR:  cpu time      1.1873: real time      1.1905
    FORHAR:  cpu time      0.0709: real time      0.0713
    MIXING:  cpu time      0.0026: real time      0.0026
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82091845 eV

  energy  without entropy=    -1811.82091843  energy(sigma->0) =    -1811.82091844
 
 d Force = 0.6757109E-02[ 0.360E-03, 0.132E-01]  d Energy = 0.7046272E-02-0.289E-03
 d Force = 0.3278223E+00[ 0.314E+00, 0.342E+00]  d Ewald  = 0.3278232E+00-0.940E-06


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


    POTLOK:  cpu time      1.1398: real time      1.1435


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


 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     0.104226    0.022132
  FORCE total and by dimension    0.383341    0.097516
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.007046  1 .order   -0.006757   -0.013154   -0.000360
  (g-gl).g = 0.110E-01      g.g   = 0.111E-01  gl.gl    = 0.140E-01
 g(Force)  = 0.111E-01   g(Stress)= 0.000E+00 ortho     =-0.309E-03
 gamma     =   0.78687
 trial     =   1.21239
 opt step  =   1.24649  (harmonic =   1.24649) maximal distance =0.00701388
 next E    = -1811.820634   (d E  =  -0.00676)


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


    WAVPRE:  cpu time      0.0611: real time      0.0691
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135849.03 KBytes
  max/ min on nodes  :       7013.96       4294.77

    ORTHCH:  cpu time      0.7226: real time      0.7267
     LOOP+:  cpu time     34.1095: real time     34.3398


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1893: real time      0.1911
    SETDIJ:  cpu time      0.9878: real time      0.9904
     EDDAV:  cpu time      6.6849: real time      6.7288
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1373: real time      0.1381
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      8.0030: real time      8.0522

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.7663504E-05  (-0.4040859E-03)
 number of electron    1199.9999915 magnetization      -0.0000000
 augmentation part      -31.8177288 magnetization       0.0000004

  free energy =  -0.181182092417E+04  energy without entropy=  -0.181182092415E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1656: real time      0.1667
    SETDIJ:  cpu time      0.9939: real time      0.9963
    EDDIAG:  cpu time      0.7502: real time      0.7545
  RMM-DIIS:  cpu time      2.3110: real time      2.3394
    ORTHCH:  cpu time      0.1570: real time      0.1580
       DOS:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.3788: real time      4.4159

 eigenvalue-minimisations  :  2012
 total energy-change (2. order) :-0.1013733E-04  (-0.1108064E-04)
 number of electron    1199.9999915 magnetization      -0.0000000
 augmentation part      -31.8177288 magnetization       0.0000004

  free energy =  -0.181182093431E+04  energy without entropy=  -0.181182093429E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.769
    2        1.004   1.378   0.370   2.752
    3        1.005   1.386   0.374   2.765
    4        1.010   1.408   0.383   2.801
    5        1.007   1.394   0.377   2.777
    6        1.005   1.387   0.374   2.767
    7        1.007   1.400   0.380   2.788
    8        1.006   1.391   0.376   2.773
    9        1.005   1.388   0.375   2.768
   10        1.009   1.406   0.383   2.798
   11        1.004   1.380   0.371   2.755
   12        1.005   1.387   0.374   2.766
   13        1.010   1.401   0.380   2.791
   14        1.005   1.387   0.375   2.767
   15        1.005   1.386   0.374   2.765
   16        1.011   1.397   0.386   2.794
   17        1.005   1.386   0.374   2.765
   18        1.006   1.389   0.375   2.770
   19        1.020   1.418   0.397   2.834
   20        1.004   1.320   0.353   2.677
   21        1.007   1.396   0.378   2.782
   22        1.008   1.397   0.380   2.785
   23        1.009   1.377   0.369   2.756
   24        1.007   1.398   0.380   2.785
   25        1.011   1.412   0.387   2.809
   26        1.002   1.322   0.353   2.676
   27        1.007   1.395   0.378   2.779
   28        1.007   1.394   0.378   2.779
   29        1.005   1.382   0.372   2.760
   30        1.005   1.386   0.374   2.765
   31        1.013   1.399   0.387   2.799
   32        1.007   1.398   0.379   2.784
   33        1.006   1.391   0.376   2.773
   34        1.021   1.387   0.385   2.793
   35        0.997   1.355   0.367   2.719
   36        1.008   1.397   0.378   2.783
   37        1.034   1.337   0.367   2.738
   38        1.027   1.416   0.389   2.831
   39        1.003   1.374   0.370   2.746
   40        1.021   1.368   0.372   2.761
   41        1.021   1.411   0.387   2.819
   42        1.002   1.368   0.367   2.737
   43        1.010   1.404   0.382   2.796
   44        1.007   1.395   0.378   2.780
   45        1.006   1.392   0.377   2.775
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.766
   49        1.013   1.402   0.388   2.803
   50        1.006   1.393   0.377   2.776
   51        1.006   1.391   0.376   2.773
   52        1.008   1.404   0.390   2.802
   53        1.007   1.398   0.379   2.784
   54        1.008   1.399   0.380   2.787
   55        1.024   1.393   0.385   2.802
   56        0.998   1.369   0.374   2.742
   57        1.004   1.375   0.369   2.748
   58        1.003   1.384   0.375   2.762
   59        1.006   1.386   0.374   2.765
   60        1.007   1.396   0.379   2.782
   61        1.005   1.389   0.376   2.770
   62        1.006   1.389   0.375   2.769
   63        1.005   1.386   0.374   2.765
   64        1.011   1.409   0.383   2.803
   65        1.006   1.391   0.376   2.774
   66        1.005   1.385   0.373   2.764
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.377   2.774
   69        1.005   1.388   0.375   2.768
   70        1.011   1.415   0.386   2.812
   71        1.005   1.382   0.372   2.759
   72        1.006   1.392   0.377   2.775
   73        1.008   1.398   0.379   2.784
   74        1.004   1.378   0.370   2.753
   75        1.006   1.391   0.376   2.774
   76        1.004   1.380   0.371   2.755
   77        1.006   1.393   0.378   2.776
   78        1.006   1.389   0.375   2.770
   79        1.005   1.389   0.375   2.769
   80        1.009   1.411   0.385   2.805
   81        1.005   1.383   0.373   2.761
   82        1.006   1.393   0.377   2.776
   83        1.007   1.388   0.375   2.769
   84        1.006   1.389   0.375   2.770
   85        1.007   1.394   0.378   2.779
   86        1.009   1.404   0.382   2.795
   87        1.005   1.382   0.372   2.759
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.377   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.389   0.375   2.769
   92        1.008   1.397   0.379   2.784
   93        1.006   1.390   0.376   2.771
   94        1.010   1.394   0.384   2.788
   95        1.011   1.401   0.390   2.802
   96        1.004   1.376   0.369   2.749
   97        1.006   1.388   0.376   2.770
   98        0.998   1.262   0.388   2.648
   99        1.009   1.409   0.385   2.803
  100        1.006   1.388   0.376   2.771
  101        1.018   1.397   0.384   2.799
  102        1.007   1.399   0.380   2.786
  103        1.007   1.394   0.377   2.777
  104        1.008   1.398   0.380   2.786
  105        1.005   1.380   0.371   2.756
  106        1.004   1.379   0.371   2.755
  107        1.004   1.378   0.371   2.753
  108        1.006   1.392   0.376   2.774
  109        1.010   1.389   0.382   2.781
  110        1.004   1.381   0.381   2.766
  111        1.005   1.386   0.374   2.765
  112        1.006   1.390   0.385   2.781
  113        1.008   1.368   0.376   2.753
  114        1.008   1.399   0.380   2.786
  115        0.997   1.306   0.349   2.652
  116        1.035   1.431   0.428   2.894
  117        1.003   1.378   0.373   2.753
  118        1.005   1.383   0.374   2.761
  119        1.000   1.351   0.360   2.710
  120        1.008   1.401   0.380   2.789
  121        1.005   1.387   0.374   2.767
  122        1.004   1.379   0.371   2.754
  123        1.006   1.388   0.375   2.769
  124        1.005   1.383   0.373   2.760
  125        1.005   1.387   0.375   2.767
  126        1.005   1.387   0.374   2.767
  127        1.006   1.390   0.375   2.770
  128        1.004   1.379   0.372   2.755
  129        1.007   1.394   0.377   2.778
  130        1.007   1.397   0.380   2.784
  131        1.008   1.404   0.384   2.796
  132        1.005   1.384   0.373   2.762
  133        1.008   1.402   0.382   2.792
  134        1.006   1.397   0.381   2.783
  135        1.004   1.379   0.370   2.753
  136        1.005   1.388   0.375   2.768
  137        1.008   1.402   0.381   2.791
  138        1.005   1.385   0.373   2.763
  139        1.005   1.387   0.374   2.767
  140        1.006   1.393   0.377   2.776
  141        1.006   1.390   0.375   2.771
  142        1.006   1.388   0.375   2.769
  143        1.006   1.389   0.375   2.770
  144        1.006   1.389   0.375   2.769
  145        1.006   1.390   0.375   2.771
  146        1.009   1.405   0.382   2.795
  147        1.005   1.387   0.374   2.766
  148        1.005   1.388   0.375   2.767
  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   2.457   0.000   3.696
  153        1.239   2.450   0.000   3.690
  154        1.239   2.452   0.000   3.691
  155        1.240   2.452   0.000   3.692
  156        1.239   2.451   0.000   3.691
  157        1.239   2.453   0.000   3.692
  158        1.240   2.450   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   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.691
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.456   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.695
  173        1.246   2.436   0.000   3.682
  174        1.240   2.448   0.000   3.688
  175        1.240   2.452   0.000   3.692
  176        1.243   2.460   0.000   3.703
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.691
  179        1.239   2.454   0.000   3.693
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.691
  182        1.239   2.449   0.000   3.688
  183        1.240   2.453   0.000   3.693
  184        1.240   2.452   0.000   3.691
  185        1.243   2.440   0.000   3.683
  186        1.240   2.444   0.000   3.684
  187        1.242   2.443   0.000   3.684
  188        1.257   2.409   0.000   3.665
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.681
  191        1.255   2.406   0.000   3.661
  192        1.241   2.463   0.000   3.705
  193        1.240   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  195        1.239   2.451   0.000   3.691
  196        1.239   2.450   0.000   3.689
  197        1.239   2.451   0.000   3.690
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.691
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.690
  202        1.240   2.455   0.000   3.695
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.681
  206        1.246   2.457   0.000   3.702
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.450   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.692
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.453   0.000   3.692
  221        1.239   2.457   0.000   3.696
  222        1.239   2.449   0.000   3.689
  223        1.239   2.455   0.000   3.694
  224        1.239   2.456   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.448   0.000   3.690
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.241   2.458   0.000   3.699
  230        1.240   2.445   0.000   3.686
  231        1.239   2.450   0.000   3.690
  232        1.239   2.456   0.000   3.696
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.460   0.000   3.699
  236        1.240   2.444   0.000   3.685
  237        1.239   2.450   0.000   3.689
  238        1.239   2.452   0.000   3.691
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.690
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.688
  243        1.239   2.452   0.000   3.692
  244        1.249   2.429   0.000   3.679
  245        1.244   2.444   0.000   3.688
  246        1.239   2.449   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.399   0.000   3.652
  249        1.240   2.456   0.000   3.695
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.692
  253        1.239   2.455   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.450   0.000   3.689
  256        1.243   2.450   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.247   2.432   0.000   3.679
  260        1.243   2.450   0.000   3.693
  261        1.239   2.450   0.000   3.690
  262        1.245   2.441   0.000   3.686
  263        1.245   2.454   0.000   3.698
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.454   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.455   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.690
  273        1.239   2.451   0.000   3.691
  274        1.242   2.451   0.000   3.694
  275        1.239   2.452   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.450   0.000   3.689
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.705
  281        1.239   2.448   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.463   0.000   3.704
  284        1.239   2.447   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.456   0.000   3.695
  287        1.239   2.448   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.451   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.688
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.629  56.521 969.305



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000  -0.000   0.000  -0.000
    2       -0.000  -0.000   0.000  -0.000
    3       -0.000   0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000   0.000
    5        0.000  -0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000  -0.000  -0.000  -0.000
   10       -0.000   0.000  -0.000  -0.000
   11        0.000  -0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13        0.000  -0.000  -0.000   0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000   0.000  -0.000
   16       -0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000  -0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000  -0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000  -0.000  -0.000
   27        0.000   0.000  -0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000  -0.000  -0.000
   30       -0.000   0.000  -0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32       -0.000  -0.000   0.000  -0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000  -0.000  -0.000
   41       -0.000   0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000   0.000  -0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000  -0.000  -0.000  -0.000
   49        0.000  -0.000   0.000  -0.000
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000  -0.000  -0.000
   52       -0.000   0.000  -0.000   0.000
   53        0.000  -0.000  -0.000  -0.000
   54        0.000   0.000  -0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000  -0.000  -0.000
   58        0.000   0.000  -0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000   0.000  -0.000   0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000  -0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.000  -0.000   0.000
   73        0.000   0.000  -0.000   0.000
   74       -0.000   0.000  -0.000   0.000
   75       -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000  -0.000  -0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000  -0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000  -0.000  -0.000
   81        0.000  -0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83        0.000   0.000  -0.000   0.000
   84        0.000   0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000  -0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89       -0.000   0.000  -0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000   0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000  -0.000   0.000   0.000
   96       -0.000   0.000  -0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000  -0.000  -0.000
   99       -0.000  -0.000   0.000  -0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000  -0.000  -0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000  -0.000  -0.000
  104        0.000   0.000  -0.000   0.000
  105       -0.000   0.000  -0.000  -0.000
  106       -0.000  -0.000  -0.000  -0.000
  107        0.000   0.000   0.000   0.000
  108       -0.000  -0.000  -0.000  -0.000
  109        0.000  -0.000  -0.000  -0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113       -0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116        0.000  -0.000   0.000   0.000
  117        0.000   0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122        0.000   0.000   0.000   0.000
  123        0.000   0.000   0.000   0.000
  124        0.000  -0.000   0.000  -0.000
  125       -0.000   0.000  -0.000   0.000
  126        0.000  -0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000  -0.000  -0.000  -0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000  -0.000   0.000  -0.000
  133       -0.000  -0.000   0.000  -0.000
  134        0.000  -0.000   0.000   0.000
  135       -0.000   0.000  -0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000  -0.000  -0.000
  138        0.000   0.000  -0.000   0.000
  139        0.000   0.000   0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000   0.000  -0.000  -0.000
  142        0.000  -0.000  -0.000   0.000
  143       -0.000   0.000  -0.000   0.000
  144        0.000   0.000   0.000   0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158       -0.000  -0.000   0.000  -0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.000   0.000   0.000
  162        0.000   0.000   0.000   0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171       -0.000  -0.000   0.000  -0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178       -0.000  -0.000   0.000  -0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182        0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000  -0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189       -0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193       -0.000   0.000   0.000   0.000
  194       -0.000  -0.000   0.000  -0.000
  195       -0.000  -0.000   0.000  -0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000  -0.000   0.000  -0.000
  213       -0.000  -0.000   0.000  -0.000
  214        0.000   0.000   0.000   0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217       -0.000  -0.000   0.000  -0.000
  218       -0.000   0.000   0.000   0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221        0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000   0.000   0.000   0.000
  229        0.000   0.000   0.000   0.000
  230        0.000  -0.000   0.000  -0.000
  231       -0.000  -0.000   0.000  -0.000
  232       -0.000  -0.000   0.000  -0.000
  233       -0.000   0.000   0.000   0.000
  234       -0.000   0.000   0.000   0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000   0.000   0.000   0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242        0.000   0.000   0.000   0.000
  243        0.000   0.000   0.000   0.000
  244        0.000  -0.000   0.000  -0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248        0.000   0.000   0.000   0.000
  249       -0.000   0.000   0.000   0.000
  250        0.000   0.000   0.000   0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254        0.000   0.000   0.000   0.000
  255        0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258        0.000   0.000   0.000   0.000
  259       -0.000  -0.000   0.000  -0.000
  260        0.000   0.000   0.000   0.000
  261       -0.000  -0.000   0.000  -0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265       -0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267        0.000   0.000   0.000   0.000
  268       -0.000  -0.000   0.000  -0.000
  269        0.000   0.000   0.000   0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273       -0.000  -0.000   0.000  -0.000
  274       -0.000  -0.000   0.000  -0.000
  275       -0.000  -0.000   0.000  -0.000
  276        0.000   0.000   0.000   0.000
  277        0.000   0.000   0.000   0.000
  278       -0.000  -0.000   0.000  -0.000
  279        0.000   0.000   0.000   0.000
  280        0.000   0.000   0.000   0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284       -0.000   0.000   0.000   0.000
  285       -0.000  -0.000   0.000  -0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288        0.000   0.000   0.000   0.000
  289       -0.000  -0.000   0.000  -0.000
  290       -0.000  -0.000   0.000  -0.000
  291       -0.000  -0.000   0.000  -0.000
  292        0.000  -0.000   0.000   0.000
  293        0.000  -0.000   0.000  -0.000
  294       -0.000  -0.000   0.000  -0.000
  295       -0.000   0.000   0.000   0.000
  296        0.000   0.000   0.000   0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000   0.000   0.000   0.000
  299        0.000   0.000   0.000   0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.1302: real time      0.1309
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      2.3322: real time      2.3476
    FORCOR:  cpu time      1.1792: real time      1.1825
    FORHAR:  cpu time      0.0703: real time      0.0705
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82093431 eV

  energy  without entropy=    -1811.82093429  energy(sigma->0) =    -1811.82093430
 
 d Force = 0.2754644E-05[-0.461E-05, 0.101E-04]  d Energy = 0.1586182E-04-0.131E-04
 d Force = 0.8806235E-02[ 0.879E-02, 0.882E-02]  d Ewald  = 0.8806616E-02-0.381E-06


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


    POTLOK:  cpu time      1.1376: real time      1.1413


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


 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     0.107886    0.022824
  FORCE total and by dimension    0.395326    0.100823
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0613: real time      0.0667
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135849.77 KBytes
  max/ min on nodes  :       7015.30       4294.02

    ORTHCH:  cpu time      0.7095: real time      0.7136
     LOOP+:  cpu time     18.1068: real time     18.2583


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1444: real time      0.1455
    SETDIJ:  cpu time      0.9995: real time      1.0022
     EDDAV:  cpu time      5.9573: real time      5.9983
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1368: real time      0.1373
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      7.2421: real time      7.2875

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.2417235E-04  (-0.3152187E+00)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8175231 magnetization       0.0000022

  free energy =  -0.181182090000E+04  energy without entropy=  -0.181182089998E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1573: real time      0.1649
    SETDIJ:  cpu time      1.0203: real time      1.0228
    EDDIAG:  cpu time      0.7655: real time      0.7699
  RMM-DIIS:  cpu time      3.5021: real time      3.5260
    ORTHCH:  cpu time      0.1641: real time      0.1651
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.1361: real time      0.1367
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.7494: real time      5.7894

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3912792E-02  (-0.4953726E-02)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8171228 magnetization       0.0000012

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

  free energy =  -0.181182481279E+04  energy without entropy=  -0.181182481277E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1443: real time      0.1452
    SETDIJ:  cpu time      0.9914: real time      0.9938
    EDDIAG:  cpu time      0.7407: real time      0.7453
  RMM-DIIS:  cpu time      3.6477: real time      3.6767
    ORTHCH:  cpu time      0.1571: real time      0.1580
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1343: real time      0.1349
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.8195: real time      5.8578

 eigenvalue-minimisations  :  3557
 total energy-change (2. order) :-0.3629920E-03  (-0.7018226E-03)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8169554 magnetization       0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2535
  1.2535  1.2535

  free energy =  -0.181182517578E+04  energy without entropy=  -0.181182517577E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1425: real time      0.1434
    SETDIJ:  cpu time      0.9895: real time      0.9919
    EDDIAG:  cpu time      0.7369: real time      0.7415
  RMM-DIIS:  cpu time      2.9822: real time      3.0155
    ORTHCH:  cpu time      0.1562: real time      0.1571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.0084: real time      5.0506

 eigenvalue-minimisations  :  2834
 total energy-change (2. order) : 0.1720902E-03  (-0.9440544E-04)
 number of electron    1199.9999922 magnetization      -0.0000000
 augmentation part      -31.8169554 magnetization       0.0000015

  free energy =  -0.181182500369E+04  energy without entropy=  -0.181182500368E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.378   0.371   2.753
    3        1.005   1.385   0.374   2.764
    4        1.010   1.408   0.383   2.801
    5        1.006   1.393   0.377   2.776
    6        1.006   1.388   0.375   2.769
    7        1.007   1.400   0.380   2.787
    8        1.006   1.391   0.376   2.773
    9        1.005   1.387   0.374   2.767
   10        1.009   1.407   0.383   2.800
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.765
   13        1.010   1.402   0.380   2.792
   14        1.005   1.388   0.375   2.768
   15        1.005   1.387   0.374   2.767
   16        1.011   1.396   0.386   2.793
   17        1.005   1.385   0.374   2.763
   18        1.006   1.389   0.375   2.770
   19        1.020   1.419   0.398   2.836
   20        1.004   1.320   0.353   2.676
   21        1.007   1.396   0.378   2.782
   22        1.008   1.398   0.381   2.788
   23        1.009   1.377   0.370   2.756
   24        1.007   1.397   0.379   2.784
   25        1.011   1.411   0.387   2.809
   26        1.002   1.321   0.353   2.676
   27        1.007   1.394   0.377   2.778
   28        1.007   1.395   0.378   2.780
   29        1.005   1.382   0.372   2.759
   30        1.005   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.797
   32        1.007   1.396   0.379   2.782
   33        1.006   1.391   0.376   2.774
   34        1.022   1.389   0.385   2.795
   35        0.997   1.355   0.367   2.719
   36        1.008   1.398   0.378   2.784
   37        1.034   1.337   0.367   2.738
   38        1.027   1.417   0.390   2.833
   39        1.003   1.374   0.370   2.747
   40        1.020   1.367   0.372   2.759
   41        1.021   1.412   0.388   2.821
   42        1.002   1.367   0.366   2.736
   43        1.011   1.405   0.382   2.798
   44        1.007   1.395   0.378   2.780
   45        1.006   1.392   0.376   2.774
   46        1.004   1.382   0.373   2.760
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.764
   49        1.013   1.401   0.388   2.802
   50        1.006   1.392   0.377   2.775
   51        1.006   1.391   0.376   2.773
   52        1.008   1.402   0.389   2.799
   53        1.007   1.397   0.378   2.782
   54        1.008   1.400   0.380   2.788
   55        1.023   1.393   0.385   2.801
   56        0.998   1.368   0.374   2.740
   57        1.004   1.376   0.370   2.750
   58        1.003   1.385   0.375   2.763
   59        1.006   1.386   0.374   2.766
   60        1.007   1.396   0.378   2.782
   61        1.005   1.390   0.376   2.771
   62        1.006   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.767
   64        1.011   1.409   0.383   2.803
   65        1.006   1.391   0.376   2.773
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.781
   68        1.006   1.391   0.376   2.774
   69        1.005   1.387   0.374   2.767
   70        1.011   1.415   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.006   1.392   0.376   2.774
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.753
   75        1.006   1.391   0.376   2.773
   76        1.004   1.379   0.371   2.753
   77        1.006   1.392   0.378   2.776
   78        1.006   1.390   0.376   2.771
   79        1.005   1.389   0.376   2.770
   80        1.009   1.409   0.385   2.804
   81        1.005   1.383   0.373   2.760
   82        1.006   1.392   0.377   2.774
   83        1.007   1.388   0.375   2.770
   84        1.006   1.390   0.375   2.771
   85        1.006   1.393   0.377   2.776
   86        1.009   1.404   0.382   2.795
   87        1.005   1.383   0.373   2.760
   88        1.005   1.387   0.374   2.766
   89        1.006   1.393   0.378   2.777
   90        1.005   1.387   0.374   2.767
   91        1.006   1.390   0.375   2.771
   92        1.007   1.397   0.379   2.783
   93        1.006   1.391   0.376   2.773
   94        1.011   1.395   0.385   2.791
   95        1.011   1.402   0.391   2.804
   96        1.004   1.375   0.369   2.748
   97        1.006   1.387   0.376   2.769
   98        0.998   1.262   0.388   2.648
   99        1.009   1.408   0.385   2.802
  100        1.006   1.388   0.376   2.771
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.786
  103        1.007   1.394   0.377   2.778
  104        1.008   1.398   0.380   2.785
  105        1.005   1.380   0.371   2.756
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.372   2.754
  108        1.006   1.392   0.376   2.774
  109        1.010   1.390   0.383   2.783
  110        1.004   1.381   0.381   2.765
  111        1.005   1.385   0.374   2.764
  112        1.006   1.390   0.385   2.781
  113        1.009   1.369   0.377   2.754
  114        1.008   1.398   0.379   2.786
  115        0.997   1.304   0.348   2.649
  116        1.036   1.432   0.428   2.896
  117        1.002   1.377   0.372   2.751
  118        1.005   1.384   0.374   2.763
  119        1.000   1.352   0.360   2.712
  120        1.008   1.400   0.380   2.789
  121        1.005   1.387   0.374   2.767
  122        1.004   1.379   0.371   2.754
  123        1.006   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.769
  126        1.005   1.388   0.375   2.768
  127        1.006   1.389   0.375   2.770
  128        1.004   1.380   0.372   2.757
  129        1.007   1.394   0.378   2.778
  130        1.008   1.399   0.381   2.787
  131        1.007   1.402   0.383   2.792
  132        1.005   1.385   0.373   2.763
  133        1.008   1.403   0.383   2.794
  134        1.005   1.395   0.380   2.781
  135        1.005   1.381   0.371   2.757
  136        1.005   1.387   0.374   2.766
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.374   2.763
  139        1.005   1.388   0.375   2.768
  140        1.006   1.393   0.377   2.776
  141        1.006   1.390   0.375   2.771
  142        1.006   1.389   0.375   2.770
  143        1.006   1.389   0.375   2.770
  144        1.006   1.388   0.375   2.769
  145        1.006   1.390   0.376   2.771
  146        1.008   1.403   0.381   2.793
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.006   1.393   0.377   2.775
  150        1.005   1.388   0.375   2.768
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.452   0.000   3.691
  155        1.240   2.452   0.000   3.691
  156        1.239   2.452   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.452   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.706
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.695
  173        1.246   2.435   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.240   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.453   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.243   2.440   0.000   3.683
  186        1.240   2.443   0.000   3.684
  187        1.242   2.443   0.000   3.685
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.682
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.456   0.000   3.695
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.441   0.000   3.682
  206        1.246   2.459   0.000   3.705
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.686
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.452   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.455   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.241   2.458   0.000   3.699
  230        1.240   2.445   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.460   0.000   3.699
  236        1.240   2.444   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.249   2.430   0.000   3.679
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.687
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.653
  249        1.240   2.455   0.000   3.695
  250        1.241   2.456   0.000   3.696
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.455   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.246   2.434   0.000   3.680
  260        1.243   2.450   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.246   2.440   0.000   3.685
  263        1.244   2.454   0.000   3.699
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.692
  268        1.242   2.455   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.239   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.691
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.450   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.705
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.686
  285        1.240   2.447   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.448   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.688
  297        1.239   2.452   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.634  56.523 969.312



 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      0.1299: real time      0.1305
    FORLOC:  cpu time      0.0572: real time      0.0573
    FORNL :  cpu time      1.7998: real time      1.8101
    FORCOR:  cpu time      1.1871: real time      1.1902
    FORHAR:  cpu time      0.0706: real time      0.0708
    MIXING:  cpu time      0.0027: real time      0.0028
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82500369 eV

  energy  without entropy=    -1811.82500368  energy(sigma->0) =    -1811.82500369
 
 d Force = 0.4104886E-02[-0.870E-03, 0.908E-02]  d Energy = 0.4069384E-02 0.355E-04
 d Force = 0.1483750E+00[ 0.135E+00, 0.161E+00]  d Ewald  = 0.1483805E+00-0.542E-05


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


    POTLOK:  cpu time      1.1454: real time      1.1486


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


 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     0.125660    0.019916
  FORCE total and by dimension    0.344957    0.109636
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.004069  1 .order   -0.004105   -0.009080    0.000870
  (g-gl).g = 0.759E-02      g.g   = 0.754E-02  gl.gl    = 0.111E-01
 g(Force)  = 0.754E-02   g(Stress)= 0.000E+00 ortho     =-0.135E-03
 gamma     =   0.68389
 trial     =   1.21921
 opt step  =   1.11263  (harmonic =   1.11263) maximal distance =0.00486184
 next E    = -1811.825077   (d E  =  -0.00414)


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


    WAVPRE:  cpu time      0.0671: real time      0.0749
    FEWALD:  cpu time      0.0092: real time      0.0092

 real space projection operators:
  total allocation   :     135849.30 KBytes
  max/ min on nodes  :       7014.61       4293.89

    ORTHCH:  cpu time      0.7163: real time      0.7210
     LOOP+:  cpu time     29.0488: real time     29.2503


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1466: real time      0.1476
    SETDIJ:  cpu time      0.9947: real time      0.9970
     EDDAV:  cpu time      6.9337: real time      6.9781
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1376: real time      0.1381
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      8.2168: real time      8.2651

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1385269E-03  (-0.2626292E-02)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8173502 magnetization       0.0000000

  free energy =  -0.181182503726E+04  energy without entropy=  -0.181182503724E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1442
    SETDIJ:  cpu time      0.9983: real time      1.0008
    EDDIAG:  cpu time      0.7512: real time      0.7558
  RMM-DIIS:  cpu time      2.6392: real time      2.6669
    ORTHCH:  cpu time      0.1651: real time      0.1662
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.6987: real time      4.7356

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) :-0.3323265E-04  (-0.4439066E-04)
 number of electron    1199.9999921 magnetization      -0.0000000
 augmentation part      -31.8173502 magnetization       0.0000000

  free energy =  -0.181182507049E+04  energy without entropy=  -0.181182507048E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.389   0.375   2.770
    2        1.004   1.378   0.371   2.753
    3        1.005   1.386   0.374   2.764
    4        1.010   1.408   0.383   2.801
    5        1.006   1.393   0.377   2.777
    6        1.006   1.388   0.375   2.768
    7        1.007   1.400   0.380   2.787
    8        1.006   1.391   0.376   2.773
    9        1.005   1.387   0.374   2.767
   10        1.009   1.407   0.383   2.800
   11        1.004   1.381   0.372   2.757
   12        1.005   1.386   0.374   2.765
   13        1.010   1.402   0.380   2.792
   14        1.005   1.388   0.375   2.768
   15        1.005   1.387   0.374   2.767
   16        1.011   1.397   0.386   2.794
   17        1.005   1.385   0.374   2.763
   18        1.006   1.389   0.375   2.770
   19        1.020   1.419   0.398   2.836
   20        1.004   1.320   0.353   2.676
   21        1.007   1.396   0.378   2.782
   22        1.008   1.398   0.381   2.787
   23        1.009   1.377   0.370   2.756
   24        1.007   1.397   0.379   2.784
   25        1.011   1.411   0.387   2.809
   26        1.002   1.321   0.353   2.676
   27        1.007   1.394   0.377   2.778
   28        1.007   1.395   0.378   2.780
   29        1.005   1.382   0.372   2.759
   30        1.005   1.387   0.374   2.767
   31        1.012   1.398   0.387   2.797
   32        1.007   1.396   0.379   2.782
   33        1.006   1.391   0.376   2.774
   34        1.021   1.388   0.385   2.795
   35        0.997   1.355   0.367   2.719
   36        1.008   1.398   0.378   2.784
   37        1.034   1.337   0.367   2.738
   38        1.027   1.417   0.390   2.833
   39        1.003   1.374   0.370   2.747
   40        1.020   1.367   0.372   2.759
   41        1.021   1.412   0.388   2.820
   42        1.002   1.367   0.366   2.736
   43        1.011   1.405   0.382   2.798
   44        1.007   1.395   0.378   2.780
   45        1.006   1.392   0.376   2.774
   46        1.004   1.383   0.373   2.760
   47        1.005   1.386   0.374   2.765
   48        1.005   1.386   0.374   2.764
   49        1.013   1.401   0.388   2.802
   50        1.006   1.392   0.377   2.775
   51        1.006   1.391   0.376   2.773
   52        1.008   1.402   0.389   2.799
   53        1.007   1.397   0.379   2.782
   54        1.008   1.400   0.380   2.787
   55        1.023   1.393   0.385   2.801
   56        0.998   1.368   0.374   2.740
   57        1.004   1.376   0.370   2.749
   58        1.003   1.385   0.375   2.763
   59        1.006   1.386   0.374   2.766
   60        1.007   1.396   0.379   2.781
   61        1.005   1.390   0.376   2.771
   62        1.006   1.390   0.376   2.771
   63        1.005   1.387   0.374   2.766
   64        1.011   1.409   0.383   2.803
   65        1.006   1.391   0.376   2.773
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.781
   68        1.006   1.392   0.376   2.774
   69        1.005   1.387   0.374   2.767
   70        1.011   1.415   0.386   2.812
   71        1.005   1.383   0.372   2.760
   72        1.006   1.392   0.376   2.774
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.753
   75        1.006   1.391   0.376   2.773
   76        1.004   1.379   0.371   2.753
   77        1.006   1.392   0.378   2.776
   78        1.006   1.390   0.376   2.771
   79        1.005   1.389   0.375   2.770
   80        1.009   1.410   0.385   2.804
   81        1.005   1.383   0.373   2.761
   82        1.006   1.392   0.377   2.775
   83        1.007   1.388   0.375   2.770
   84        1.006   1.389   0.375   2.771
   85        1.006   1.393   0.377   2.777
   86        1.009   1.404   0.382   2.795
   87        1.005   1.383   0.372   2.760
   88        1.005   1.387   0.374   2.766
   89        1.006   1.394   0.378   2.777
   90        1.005   1.388   0.374   2.767
   91        1.006   1.390   0.375   2.771
   92        1.008   1.397   0.379   2.784
   93        1.006   1.391   0.376   2.773
   94        1.010   1.395   0.385   2.790
   95        1.011   1.402   0.391   2.804
   96        1.004   1.375   0.369   2.748
   97        1.006   1.387   0.376   2.769
   98        0.998   1.262   0.388   2.648
   99        1.009   1.408   0.385   2.802
  100        1.006   1.388   0.376   2.771
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.786
  103        1.007   1.394   0.377   2.778
  104        1.008   1.398   0.380   2.785
  105        1.005   1.380   0.371   2.756
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.372   2.754
  108        1.006   1.392   0.376   2.774
  109        1.010   1.390   0.383   2.783
  110        1.004   1.381   0.381   2.765
  111        1.005   1.385   0.374   2.764
  112        1.006   1.390   0.385   2.781
  113        1.008   1.369   0.376   2.754
  114        1.008   1.398   0.379   2.786
  115        0.997   1.304   0.348   2.649
  116        1.036   1.432   0.428   2.896
  117        1.002   1.377   0.372   2.751
  118        1.005   1.384   0.374   2.763
  119        1.000   1.352   0.360   2.712
  120        1.008   1.400   0.380   2.789
  121        1.005   1.387   0.374   2.767
  122        1.004   1.379   0.371   2.754
  123        1.006   1.388   0.375   2.768
  124        1.004   1.381   0.372   2.757
  125        1.005   1.388   0.375   2.769
  126        1.005   1.388   0.375   2.768
  127        1.006   1.389   0.375   2.770
  128        1.004   1.380   0.372   2.757
  129        1.007   1.394   0.378   2.778
  130        1.008   1.398   0.381   2.787
  131        1.007   1.402   0.383   2.792
  132        1.005   1.385   0.373   2.763
  133        1.008   1.403   0.383   2.794
  134        1.005   1.396   0.381   2.782
  135        1.004   1.380   0.371   2.756
  136        1.005   1.387   0.374   2.767
  137        1.008   1.403   0.381   2.792
  138        1.005   1.385   0.373   2.763
  139        1.005   1.388   0.375   2.768
  140        1.006   1.393   0.377   2.776
  141        1.006   1.390   0.375   2.771
  142        1.006   1.389   0.375   2.769
  143        1.006   1.389   0.375   2.770
  144        1.006   1.389   0.375   2.769
  145        1.006   1.390   0.376   2.771
  146        1.008   1.403   0.381   2.793
  147        1.005   1.386   0.374   2.765
  148        1.005   1.387   0.374   2.766
  149        1.006   1.392   0.377   2.775
  150        1.005   1.388   0.375   2.768
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.452   0.000   3.691
  155        1.240   2.452   0.000   3.691
  156        1.239   2.452   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.451   0.000   3.690
  159        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.691
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.695
  173        1.246   2.435   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.240   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.453   0.000   3.693
  184        1.240   2.452   0.000   3.692
  185        1.243   2.440   0.000   3.683
  186        1.240   2.443   0.000   3.684
  187        1.242   2.443   0.000   3.685
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.682
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.240   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.456   0.000   3.695
  203        1.239   2.450   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.441   0.000   3.682
  206        1.246   2.459   0.000   3.705
  207        1.240   2.445   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.240   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.686
  211        1.239   2.451   0.000   3.690
  212        1.239   2.451   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.690
  215        1.239   2.453   0.000   3.693
  216        1.239   2.452   0.000   3.691
  217        1.239   2.451   0.000   3.690
  218        1.239   2.450   0.000   3.689
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.694
  224        1.239   2.455   0.000   3.695
  225        1.239   2.448   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.241   2.458   0.000   3.699
  230        1.240   2.445   0.000   3.686
  231        1.239   2.450   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.460   0.000   3.699
  236        1.240   2.444   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.451   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.688
  243        1.239   2.452   0.000   3.692
  244        1.249   2.430   0.000   3.679
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.687
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.653
  249        1.239   2.455   0.000   3.695
  250        1.241   2.456   0.000   3.696
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.455   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.246   2.433   0.000   3.680
  260        1.243   2.450   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.246   2.440   0.000   3.686
  263        1.244   2.454   0.000   3.699
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.692
  268        1.242   2.455   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.239   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.691
  274        1.242   2.451   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.452   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.450   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.705
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.686
  285        1.240   2.446   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.448   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.688
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.691
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.633  56.523 969.311



 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      0.0571: real time      0.0573
    FORNL :  cpu time      1.7998: real time      1.8095
    FORCOR:  cpu time      1.1831: real time      1.1861
    FORHAR:  cpu time      0.0699: real time      0.0701
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82507049 eV

  energy  without entropy=    -1811.82507048  energy(sigma->0) =    -1811.82507048
 
 d Force = 0.3528696E-04[-0.546E-05, 0.760E-04]  d Energy = 0.6679597E-04-0.315E-04
 d Force =-0.1193752E-01[-0.120E-01,-0.118E-01]  d Ewald  =-0.1193684E-01-0.676E-06


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


    POTLOK:  cpu time      1.1360: real time      1.1390


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


 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     0.108713    0.018770
  FORCE total and by dimension    0.325110    0.094133
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time     10.5281: real time     10.8106
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135850.85 KBytes
  max/ min on nodes  :       7015.46       4293.87

    ORTHCH:  cpu time      0.7104: real time      0.7143
     LOOP+:  cpu time     28.5827: real time     28.9785


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1427: real time      0.1438
    SETDIJ:  cpu time      0.9876: real time      0.9899
     EDDAV:  cpu time      5.8945: real time      5.9461
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1360: real time      0.1365
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      7.1651: real time      7.2206

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.3055556E-03  (-0.2358744E+00)
 number of electron    1199.9999927 magnetization      -0.0000000
 augmentation part      -31.8174705 magnetization       0.0000004

  free energy =  -0.181182473170E+04  energy without entropy=  -0.181182473169E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1659: real time      0.1668
    SETDIJ:  cpu time      0.9881: real time      0.9906
    EDDIAG:  cpu time      0.8149: real time      0.8231
  RMM-DIIS:  cpu time      3.5456: real time      3.5701
    ORTHCH:  cpu time      0.1565: real time      0.1575
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1379: real time      0.1385
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.8134: real time      5.8510

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.2961683E-02  (-0.3601674E-02)
 number of electron    1199.9999927 magnetization      -0.0000000
 augmentation part      -31.8171819 magnetization      -0.0000008

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0147
  1.0147

  free energy =  -0.181182769338E+04  energy without entropy=  -0.181182769337E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1448: real time      0.1457
    SETDIJ:  cpu time      0.9924: real time      0.9985
    EDDIAG:  cpu time      0.7444: real time      0.7490
  RMM-DIIS:  cpu time      3.6436: real time      3.6686
    ORTHCH:  cpu time      0.1565: real time      0.1576
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.1355: real time      0.1361
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      5.8211: real time      5.8593

 eigenvalue-minimisations  :  3565
 total energy-change (2. order) :-0.3127675E-03  (-0.5143088E-03)
 number of electron    1199.9999927 magnetization      -0.0000000
 augmentation part      -31.8172539 magnetization       0.0000015

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2151
  1.2151  1.2151

  free energy =  -0.181182800615E+04  energy without entropy=  -0.181182800614E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1443
    SETDIJ:  cpu time      0.9906: real time      0.9931
    EDDIAG:  cpu time      0.7347: real time      0.7394
  RMM-DIIS:  cpu time      2.6541: real time      2.6722
    ORTHCH:  cpu time      0.1562: real time      0.1573
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.6803: real time      4.7076

 eigenvalue-minimisations  :  2501
 total energy-change (2. order) : 0.1148448E-03  (-0.6406352E-04)
 number of electron    1199.9999927 magnetization      -0.0000000
 augmentation part      -31.8172539 magnetization       0.0000015

  free energy =  -0.181182789131E+04  energy without entropy=  -0.181182789129E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.376   2.772
    2        1.004   1.378   0.371   2.753
    3        1.005   1.386   0.374   2.766
    4        1.010   1.408   0.383   2.802
    5        1.006   1.393   0.377   2.776
    6        1.006   1.388   0.375   2.769
    7        1.007   1.400   0.380   2.787
    8        1.006   1.391   0.376   2.773
    9        1.005   1.387   0.374   2.767
   10        1.009   1.407   0.383   2.798
   11        1.004   1.380   0.371   2.756
   12        1.005   1.386   0.374   2.766
   13        1.010   1.402   0.380   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.767
   16        1.011   1.398   0.387   2.796
   17        1.005   1.385   0.374   2.763
   18        1.006   1.389   0.375   2.771
   19        1.020   1.418   0.397   2.835
   20        1.004   1.320   0.353   2.677
   21        1.007   1.396   0.378   2.781
   22        1.008   1.398   0.381   2.787
   23        1.009   1.378   0.370   2.757
   24        1.007   1.396   0.378   2.781
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.676
   27        1.006   1.392   0.377   2.775
   28        1.007   1.395   0.378   2.781
   29        1.005   1.382   0.372   2.758
   30        1.005   1.387   0.374   2.766
   31        1.013   1.399   0.387   2.799
   32        1.007   1.396   0.379   2.781
   33        1.006   1.392   0.376   2.774
   34        1.021   1.387   0.385   2.793
   35        0.997   1.355   0.366   2.718
   36        1.008   1.399   0.379   2.785
   37        1.033   1.335   0.366   2.734
   38        1.027   1.416   0.389   2.832
   39        1.003   1.374   0.369   2.746
   40        1.020   1.366   0.371   2.758
   41        1.021   1.411   0.387   2.820
   42        1.002   1.367   0.366   2.735
   43        1.011   1.405   0.382   2.798
   44        1.007   1.395   0.378   2.779
   45        1.006   1.391   0.376   2.774
   46        1.005   1.383   0.373   2.760
   47        1.005   1.386   0.374   2.766
   48        1.005   1.385   0.373   2.764
   49        1.013   1.402   0.388   2.802
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.375   2.771
   52        1.008   1.402   0.389   2.800
   53        1.007   1.396   0.378   2.782
   54        1.008   1.399   0.380   2.786
   55        1.023   1.392   0.385   2.800
   56        0.998   1.368   0.374   2.740
   57        1.004   1.377   0.370   2.751
   58        1.003   1.385   0.375   2.763
   59        1.006   1.387   0.374   2.766
   60        1.007   1.395   0.378   2.779
   61        1.005   1.389   0.375   2.770
   62        1.006   1.391   0.376   2.773
   63        1.005   1.387   0.374   2.767
   64        1.011   1.409   0.383   2.803
   65        1.006   1.391   0.376   2.773
   66        1.005   1.388   0.375   2.768
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.377   2.775
   69        1.005   1.387   0.374   2.767
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.373   2.761
   72        1.006   1.391   0.376   2.774
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.752
   75        1.006   1.390   0.376   2.772
   76        1.004   1.378   0.371   2.752
   77        1.006   1.393   0.378   2.776
   78        1.006   1.390   0.376   2.771
   79        1.005   1.388   0.375   2.769
   80        1.009   1.409   0.385   2.802
   81        1.005   1.383   0.372   2.760
   82        1.006   1.392   0.377   2.775
   83        1.007   1.388   0.375   2.769
   84        1.006   1.389   0.375   2.771
   85        1.006   1.393   0.377   2.776
   86        1.009   1.405   0.383   2.796
   87        1.005   1.382   0.372   2.759
   88        1.005   1.387   0.374   2.767
   89        1.006   1.394   0.378   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.375   2.771
   92        1.008   1.397   0.380   2.785
   93        1.006   1.390   0.376   2.771
   94        1.011   1.397   0.386   2.793
   95        1.011   1.402   0.391   2.804
   96        1.004   1.375   0.369   2.747
   97        1.006   1.387   0.376   2.769
   98        0.998   1.262   0.389   2.649
   99        1.009   1.406   0.384   2.798
  100        1.006   1.389   0.376   2.772
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.786
  103        1.007   1.394   0.378   2.778
  104        1.008   1.398   0.380   2.786
  105        1.005   1.380   0.371   2.756
  106        1.004   1.379   0.371   2.754
  107        1.004   1.380   0.372   2.756
  108        1.006   1.392   0.376   2.774
  109        1.010   1.391   0.383   2.785
  110        1.004   1.381   0.381   2.765
  111        1.005   1.386   0.374   2.765
  112        1.006   1.389   0.385   2.780
  113        1.008   1.367   0.376   2.752
  114        1.008   1.397   0.379   2.784
  115        0.997   1.303   0.347   2.648
  116        1.035   1.431   0.428   2.894
  117        1.002   1.377   0.372   2.751
  118        1.005   1.385   0.375   2.764
  119        1.000   1.353   0.361   2.713
  120        1.008   1.399   0.379   2.787
  121        1.005   1.387   0.375   2.767
  122        1.004   1.380   0.372   2.756
  123        1.005   1.387   0.374   2.766
  124        1.004   1.380   0.371   2.756
  125        1.005   1.389   0.376   2.771
  126        1.006   1.389   0.375   2.770
  127        1.006   1.389   0.375   2.770
  128        1.004   1.380   0.373   2.757
  129        1.007   1.395   0.378   2.779
  130        1.008   1.399   0.381   2.788
  131        1.007   1.402   0.383   2.792
  132        1.005   1.384   0.373   2.761
  133        1.008   1.404   0.383   2.796
  134        1.006   1.398   0.382   2.785
  135        1.004   1.381   0.371   2.756
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.764
  139        1.005   1.388   0.375   2.768
  140        1.006   1.393   0.377   2.776
  141        1.006   1.389   0.375   2.770
  142        1.006   1.388   0.374   2.768
  143        1.006   1.389   0.375   2.770
  144        1.006   1.389   0.375   2.770
  145        1.006   1.390   0.375   2.771
  146        1.008   1.403   0.381   2.792
  147        1.005   1.387   0.374   2.767
  148        1.005   1.385   0.374   2.763
  149        1.006   1.393   0.377   2.776
  150        1.006   1.389   0.375   2.770
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.691
  155        1.240   2.452   0.000   3.691
  156        1.239   2.452   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.706
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.694
  173        1.246   2.435   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.240   2.453   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.240   2.452   0.000   3.692
  185        1.244   2.440   0.000   3.683
  186        1.240   2.443   0.000   3.684
  187        1.242   2.443   0.000   3.685
  188        1.257   2.408   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.681
  191        1.255   2.406   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.240   2.449   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.456   0.000   3.695
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.441   0.000   3.681
  206        1.246   2.458   0.000   3.703
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.239   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.454   0.000   3.693
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.450   0.000   3.690
  219        1.239   2.452   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.455   0.000   3.694
  225        1.239   2.449   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.241   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.449   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.452   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.459   0.000   3.698
  236        1.240   2.445   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.691
  240        1.239   2.452   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.249   2.431   0.000   3.680
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.687
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.653
  249        1.240   2.455   0.000   3.694
  250        1.241   2.456   0.000   3.696
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.455   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.450   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.246   2.439   0.000   3.685
  263        1.245   2.454   0.000   3.699
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.692
  268        1.242   2.455   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.693
  271        1.239   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.691
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.451   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.704
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.688
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.632  56.522 969.309



 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      0.1283: real time      0.1288
    FORLOC:  cpu time      0.0570: real time      0.0572
    FORNL :  cpu time      1.8581: real time      1.8715
    FORCOR:  cpu time      1.1791: real time      1.1825
    FORHAR:  cpu time      0.0709: 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  =     -1811.82789131 eV

  energy  without entropy=    -1811.82789129  energy(sigma->0) =    -1811.82789130
 
 d Force = 0.3023626E-02[-0.104E-03, 0.615E-02]  d Energy = 0.2820818E-02 0.203E-03
 d Force = 0.2167425E+00[ 0.209E+00, 0.225E+00]  d Ewald  = 0.2167404E+00 0.202E-05


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


    POTLOK:  cpu time      1.1379: real time      1.1412


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


 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     0.058341    0.014717
  FORCE total and by dimension    0.254908    0.052879
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.002821  1 .order   -0.003024   -0.006151    0.000104
  (g-gl).g = 0.528E-02      g.g   = 0.510E-02  gl.gl    = 0.754E-02
 g(Force)  = 0.510E-02   g(Stress)= 0.000E+00 ortho     = 0.512E-04
 gamma     =   0.70064
 trial     =   1.19790
 opt step  =   1.17800  (harmonic =   1.17800) maximal distance =0.00487379
 next E    = -1811.828095   (d E  =  -0.00302)


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


    WAVPRE:  cpu time      0.0613: real time      0.1169
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135851.18 KBytes
  max/ min on nodes  :       7015.30       4293.80

    ORTHCH:  cpu time      0.7204: real time      0.7244
     LOOP+:  cpu time     28.7333: real time     28.9761


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1446: real time      0.1456
    SETDIJ:  cpu time      0.9900: real time      0.9925
     EDDAV:  cpu time      6.5129: real time      6.5539
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1362: real time      0.1368
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      7.7878: real time      7.8330

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) : 0.1157270E-03  (-0.1147590E-03)
 number of electron    1199.9999927 magnetization      -0.0000000
 augmentation part      -31.8176993 magnetization       0.0000006

  free energy =  -0.181182789042E+04  energy without entropy=  -0.181182789041E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1447: real time      0.1457
    SETDIJ:  cpu time      1.0015: real time      1.0040
    EDDIAG:  cpu time      0.7483: real time      0.7526
  RMM-DIIS:  cpu time      2.2099: real time      2.2304
    ORTHCH:  cpu time      0.1563: real time      0.1572
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.2623: real time      4.2914

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.3749876E-05  (-0.5476233E-05)
 number of electron    1199.9999927 magnetization      -0.0000000
 augmentation part      -31.8176993 magnetization       0.0000006

  free energy =  -0.181182789417E+04  energy without entropy=  -0.181182789416E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.376   2.772
    2        1.004   1.378   0.371   2.753
    3        1.005   1.386   0.374   2.766
    4        1.010   1.408   0.383   2.802
    5        1.006   1.393   0.377   2.776
    6        1.006   1.388   0.375   2.769
    7        1.007   1.400   0.380   2.787
    8        1.006   1.391   0.376   2.773
    9        1.005   1.387   0.374   2.767
   10        1.009   1.407   0.383   2.799
   11        1.004   1.380   0.371   2.756
   12        1.005   1.386   0.374   2.766
   13        1.010   1.402   0.380   2.792
   14        1.005   1.387   0.374   2.766
   15        1.005   1.387   0.374   2.767
   16        1.011   1.398   0.387   2.796
   17        1.005   1.385   0.374   2.763
   18        1.006   1.389   0.375   2.771
   19        1.020   1.418   0.397   2.835
   20        1.004   1.320   0.353   2.677
   21        1.007   1.396   0.378   2.781
   22        1.008   1.398   0.381   2.787
   23        1.009   1.378   0.370   2.757
   24        1.007   1.396   0.378   2.781
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.676
   27        1.006   1.392   0.377   2.775
   28        1.007   1.395   0.378   2.781
   29        1.005   1.382   0.372   2.758
   30        1.005   1.387   0.374   2.766
   31        1.013   1.399   0.387   2.799
   32        1.007   1.396   0.379   2.781
   33        1.006   1.392   0.376   2.774
   34        1.021   1.387   0.385   2.793
   35        0.997   1.355   0.366   2.718
   36        1.008   1.399   0.379   2.785
   37        1.033   1.335   0.366   2.734
   38        1.027   1.416   0.389   2.832
   39        1.003   1.374   0.369   2.746
   40        1.020   1.366   0.371   2.758
   41        1.021   1.411   0.387   2.820
   42        1.002   1.367   0.366   2.735
   43        1.011   1.405   0.382   2.798
   44        1.007   1.395   0.378   2.779
   45        1.006   1.391   0.376   2.774
   46        1.005   1.383   0.373   2.760
   47        1.005   1.386   0.374   2.766
   48        1.005   1.385   0.373   2.764
   49        1.013   1.402   0.388   2.802
   50        1.006   1.392   0.377   2.775
   51        1.006   1.390   0.375   2.771
   52        1.008   1.402   0.389   2.800
   53        1.007   1.396   0.378   2.782
   54        1.008   1.399   0.380   2.786
   55        1.023   1.392   0.385   2.800
   56        0.998   1.368   0.374   2.740
   57        1.004   1.377   0.370   2.751
   58        1.003   1.385   0.375   2.763
   59        1.006   1.387   0.374   2.766
   60        1.007   1.395   0.378   2.779
   61        1.005   1.389   0.375   2.770
   62        1.006   1.391   0.376   2.773
   63        1.005   1.387   0.374   2.767
   64        1.011   1.409   0.383   2.803
   65        1.006   1.391   0.376   2.773
   66        1.005   1.388   0.375   2.768
   67        1.007   1.395   0.378   2.780
   68        1.006   1.392   0.377   2.775
   69        1.005   1.387   0.374   2.767
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.373   2.760
   72        1.006   1.391   0.376   2.774
   73        1.007   1.397   0.379   2.783
   74        1.004   1.378   0.370   2.752
   75        1.006   1.390   0.376   2.772
   76        1.004   1.378   0.371   2.752
   77        1.006   1.393   0.378   2.776
   78        1.006   1.390   0.376   2.771
   79        1.005   1.388   0.375   2.769
   80        1.009   1.409   0.385   2.802
   81        1.005   1.383   0.372   2.760
   82        1.006   1.392   0.377   2.775
   83        1.007   1.388   0.375   2.769
   84        1.006   1.389   0.375   2.771
   85        1.006   1.393   0.377   2.776
   86        1.009   1.405   0.383   2.796
   87        1.005   1.382   0.372   2.759
   88        1.005   1.387   0.374   2.767
   89        1.006   1.394   0.378   2.777
   90        1.005   1.388   0.375   2.768
   91        1.006   1.390   0.375   2.771
   92        1.008   1.397   0.380   2.785
   93        1.006   1.390   0.376   2.771
   94        1.011   1.397   0.386   2.793
   95        1.011   1.402   0.391   2.804
   96        1.004   1.375   0.369   2.747
   97        1.006   1.387   0.376   2.769
   98        0.998   1.262   0.389   2.649
   99        1.009   1.406   0.384   2.798
  100        1.006   1.389   0.376   2.772
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.786
  103        1.007   1.394   0.378   2.778
  104        1.008   1.398   0.380   2.786
  105        1.005   1.380   0.371   2.756
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.372   2.756
  108        1.006   1.392   0.376   2.774
  109        1.010   1.391   0.383   2.785
  110        1.004   1.381   0.381   2.765
  111        1.005   1.386   0.374   2.765
  112        1.006   1.389   0.385   2.780
  113        1.008   1.367   0.376   2.752
  114        1.008   1.397   0.379   2.784
  115        0.997   1.303   0.347   2.648
  116        1.035   1.431   0.428   2.894
  117        1.002   1.377   0.372   2.751
  118        1.005   1.385   0.375   2.764
  119        1.000   1.353   0.361   2.713
  120        1.008   1.399   0.379   2.787
  121        1.005   1.387   0.375   2.767
  122        1.004   1.380   0.372   2.756
  123        1.005   1.387   0.374   2.766
  124        1.004   1.380   0.371   2.756
  125        1.005   1.389   0.376   2.771
  126        1.006   1.389   0.375   2.770
  127        1.006   1.389   0.375   2.770
  128        1.004   1.380   0.372   2.757
  129        1.007   1.395   0.378   2.779
  130        1.008   1.399   0.381   2.788
  131        1.007   1.402   0.383   2.792
  132        1.005   1.384   0.373   2.761
  133        1.008   1.404   0.383   2.796
  134        1.006   1.398   0.381   2.785
  135        1.004   1.381   0.371   2.756
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.764
  139        1.005   1.388   0.375   2.768
  140        1.006   1.393   0.377   2.776
  141        1.006   1.389   0.375   2.770
  142        1.006   1.388   0.375   2.768
  143        1.006   1.389   0.375   2.770
  144        1.006   1.389   0.375   2.770
  145        1.006   1.390   0.375   2.771
  146        1.008   1.403   0.381   2.792
  147        1.005   1.387   0.374   2.766
  148        1.005   1.385   0.374   2.763
  149        1.006   1.393   0.377   2.776
  150        1.006   1.389   0.375   2.770
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.691
  155        1.240   2.452   0.000   3.691
  156        1.239   2.452   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.691
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.451   0.000   3.691
  170        1.244   2.461   0.000   3.706
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.694
  173        1.246   2.435   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.240   2.453   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.239   2.451   0.000   3.691
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.240   2.452   0.000   3.692
  185        1.244   2.440   0.000   3.683
  186        1.240   2.443   0.000   3.684
  187        1.242   2.443   0.000   3.685
  188        1.257   2.408   0.000   3.664
  189        1.242   2.466   0.000   3.708
  190        1.241   2.441   0.000   3.681
  191        1.255   2.406   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.685
  195        1.239   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.240   2.449   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.456   0.000   3.695
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.441   0.000   3.681
  206        1.246   2.458   0.000   3.703
  207        1.240   2.446   0.000   3.685
  208        1.239   2.456   0.000   3.695
  209        1.239   2.447   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.690
  213        1.239   2.451   0.000   3.691
  214        1.239   2.450   0.000   3.689
  215        1.239   2.454   0.000   3.693
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.450   0.000   3.690
  219        1.239   2.452   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.455   0.000   3.694
  225        1.239   2.449   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.690
  228        1.239   2.452   0.000   3.692
  229        1.241   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.449   0.000   3.689
  232        1.239   2.456   0.000   3.695
  233        1.240   2.452   0.000   3.691
  234        1.239   2.452   0.000   3.691
  235        1.239   2.459   0.000   3.698
  236        1.240   2.445   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.691
  240        1.239   2.452   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.249   2.431   0.000   3.680
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.687
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.653
  249        1.240   2.455   0.000   3.694
  250        1.241   2.456   0.000   3.696
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.455   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.689
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.450   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.246   2.439   0.000   3.685
  263        1.245   2.454   0.000   3.699
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.692
  268        1.242   2.455   0.000   3.697
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.693
  271        1.239   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.691
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   0.000   3.693
  278        1.239   2.451   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.704
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.450   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.688
  297        1.239   2.451   0.000   3.691
  298        1.240   2.452   0.000   3.692
  299        1.239   2.451   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.632  56.522 969.309



 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      0.0570: real time      0.0572
    FORNL :  cpu time      1.7961: real time      1.8058
    FORCOR:  cpu time      1.1737: real time      1.1954
    FORHAR:  cpu time      0.0713: real time      0.0716
    MIXING:  cpu time      0.0031: real time      0.0031
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82789417 eV

  energy  without entropy=    -1811.82789416  energy(sigma->0) =    -1811.82789417
 
 d Force = 0.2368369E-05[ 0.301E-05, 0.173E-05]  d Energy = 0.2867680E-05-0.499E-06
 d Force =-0.3470189E-02[-0.347E-02,-0.347E-02]  d Ewald  =-0.3470809E-02 0.620E-06


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


    POTLOK:  cpu time      1.1355: real time      1.1386


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.057633    0.014808
  FORCE total and by dimension    0.256480    0.052395
  Stress total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time      0.0614: real time      0.1238
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135853.86 KBytes
  max/ min on nodes  :       7015.10       4294.37

    ORTHCH:  cpu time      0.7097: real time      0.7138
     LOOP+:  cpu time     17.2301: real time     17.4359


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1447
    SETDIJ:  cpu time      0.9826: real time      0.9848
     EDDAV:  cpu time      5.9431: real time      5.9799
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1364: real time      0.1371
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      7.2087: real time      7.2499

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.2813450E-03  (-0.1159895E+00)
 number of electron    1199.9999928 magnetization      -0.0000000
 augmentation part      -31.8177033 magnetization       0.0000007

  free energy =  -0.181182817177E+04  energy without entropy=  -0.181182817175E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1438: real time      0.1448
    SETDIJ:  cpu time      0.9888: real time      0.9912
    EDDIAG:  cpu time      0.8175: real time      0.8244
  RMM-DIIS:  cpu time      3.4495: real time      3.4790
    ORTHCH:  cpu time      0.1573: real time      0.1582
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1358: real time      0.1363
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      5.6967: real time      5.7379

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.1432020E-02  (-0.1801122E-02)
 number of electron    1199.9999928 magnetization      -0.0000000
 augmentation part      -31.8175900 magnetization      -0.0000007

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0093
  1.0093

  free energy =  -0.181182960379E+04  energy without entropy=  -0.181182960377E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1556: real time      0.1575
    SETDIJ:  cpu time      0.9930: real time      0.9954
    EDDIAG:  cpu time      0.7394: real time      0.7440
  RMM-DIIS:  cpu time      3.4009: real time      3.4238
    ORTHCH:  cpu time      0.1570: real time      0.1581
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1347: real time      0.1359
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      5.5842: real time      5.6182

 eigenvalue-minimisations  :  3262
 total energy-change (2. order) :-0.1390195E-03  (-0.2548393E-03)
 number of electron    1199.9999928 magnetization      -0.0000000
 augmentation part      -31.8175866 magnetization      -0.0000003

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2315
  1.2315  1.2315

  free energy =  -0.181182974281E+04  energy without entropy=  -0.181182974279E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1433: real time      0.1442
    SETDIJ:  cpu time      1.0004: real time      1.0028
    EDDIAG:  cpu time      0.7347: real time      0.7391
  RMM-DIIS:  cpu time      2.4466: real time      2.4632
    ORTHCH:  cpu time      0.1593: real time      0.1602
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4854: real time      4.5106

 eigenvalue-minimisations  :  2245
 total energy-change (2. order) : 0.5913598E-04  (-0.3448808E-04)
 number of electron    1199.9999928 magnetization      -0.0000000
 augmentation part      -31.8175866 magnetization      -0.0000003

  free energy =  -0.181182968367E+04  energy without entropy=  -0.181182968365E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.376   2.772
    2        1.004   1.378   0.370   2.752
    3        1.005   1.387   0.374   2.766
    4        1.010   1.409   0.384   2.802
    5        1.007   1.393   0.377   2.777
    6        1.005   1.387   0.374   2.767
    7        1.007   1.400   0.380   2.788
    8        1.006   1.391   0.376   2.774
    9        1.005   1.388   0.375   2.768
   10        1.009   1.406   0.383   2.797
   11        1.004   1.380   0.371   2.756
   12        1.005   1.387   0.374   2.767
   13        1.010   1.402   0.381   2.793
   14        1.005   1.386   0.374   2.765
   15        1.005   1.387   0.374   2.766
   16        1.011   1.399   0.387   2.797
   17        1.005   1.385   0.374   2.764
   18        1.006   1.390   0.375   2.771
   19        1.020   1.419   0.398   2.836
   20        1.004   1.321   0.353   2.678
   21        1.007   1.395   0.378   2.781
   22        1.008   1.397   0.381   2.786
   23        1.009   1.378   0.370   2.757
   24        1.007   1.395   0.378   2.780
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.006   1.392   0.377   2.775
   28        1.007   1.395   0.379   2.781
   29        1.005   1.382   0.372   2.759
   30        1.005   1.386   0.374   2.765
   31        1.013   1.400   0.388   2.801
   32        1.007   1.395   0.378   2.781
   33        1.006   1.391   0.376   2.773
   34        1.021   1.386   0.384   2.792
   35        0.997   1.355   0.367   2.719
   36        1.008   1.399   0.379   2.785
   37        1.034   1.336   0.367   2.736
   38        1.027   1.414   0.388   2.829
   39        1.003   1.373   0.369   2.744
   40        1.020   1.367   0.372   2.760
   41        1.021   1.411   0.387   2.819
   42        1.002   1.367   0.366   2.735
   43        1.011   1.404   0.382   2.796
   44        1.007   1.394   0.378   2.779
   45        1.006   1.391   0.376   2.774
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.770
   52        1.008   1.401   0.389   2.797
   53        1.007   1.397   0.379   2.783
   54        1.008   1.399   0.380   2.786
   55        1.023   1.393   0.385   2.802
   56        0.998   1.368   0.374   2.740
   57        1.004   1.376   0.370   2.750
   58        1.003   1.385   0.375   2.763
   59        1.006   1.387   0.374   2.767
   60        1.007   1.395   0.378   2.779
   61        1.005   1.388   0.375   2.768
   62        1.006   1.391   0.376   2.772
   63        1.005   1.387   0.374   2.767
   64        1.011   1.409   0.384   2.804
   65        1.006   1.391   0.376   2.773
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.006   1.392   0.377   2.775
   73        1.007   1.397   0.378   2.782
   74        1.004   1.379   0.370   2.753
   75        1.006   1.391   0.376   2.773
   76        1.004   1.379   0.371   2.754
   77        1.006   1.393   0.378   2.777
   78        1.006   1.390   0.376   2.771
   79        1.005   1.388   0.375   2.768
   80        1.009   1.409   0.385   2.804
   81        1.005   1.382   0.372   2.759
   82        1.006   1.392   0.377   2.774
   83        1.007   1.388   0.375   2.770
   84        1.006   1.389   0.375   2.771
   85        1.006   1.393   0.377   2.776
   86        1.009   1.405   0.383   2.797
   87        1.005   1.381   0.371   2.757
   88        1.005   1.388   0.375   2.768
   89        1.006   1.394   0.378   2.777
   90        1.005   1.389   0.375   2.769
   91        1.006   1.389   0.375   2.770
   92        1.008   1.398   0.380   2.786
   93        1.005   1.388   0.375   2.768
   94        1.011   1.397   0.386   2.793
   95        1.011   1.401   0.390   2.802
   96        1.004   1.375   0.369   2.747
   97        1.006   1.388   0.376   2.770
   98        0.998   1.263   0.389   2.650
   99        1.008   1.406   0.383   2.798
  100        1.006   1.389   0.376   2.772
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.787
  103        1.007   1.394   0.378   2.778
  104        1.008   1.399   0.380   2.787
  105        1.004   1.380   0.371   2.755
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.372   2.755
  108        1.006   1.391   0.376   2.773
  109        1.010   1.392   0.383   2.785
  110        1.004   1.381   0.381   2.766
  111        1.005   1.386   0.374   2.765
  112        1.006   1.389   0.385   2.780
  113        1.008   1.368   0.376   2.752
  114        1.008   1.397   0.379   2.783
  115        0.998   1.304   0.348   2.649
  116        1.036   1.431   0.428   2.895
  117        1.002   1.378   0.372   2.752
  118        1.005   1.384   0.374   2.764
  119        1.000   1.353   0.361   2.714
  120        1.008   1.399   0.379   2.787
  121        1.005   1.388   0.375   2.768
  122        1.004   1.380   0.372   2.755
  123        1.005   1.387   0.374   2.766
  124        1.004   1.381   0.372   2.757
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.769
  127        1.006   1.390   0.375   2.771
  128        1.004   1.379   0.372   2.755
  129        1.007   1.394   0.378   2.779
  130        1.008   1.399   0.381   2.787
  131        1.007   1.402   0.383   2.792
  132        1.005   1.383   0.373   2.761
  133        1.008   1.404   0.383   2.795
  134        1.006   1.398   0.381   2.785
  135        1.004   1.380   0.371   2.756
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.766
  140        1.006   1.393   0.377   2.776
  141        1.006   1.388   0.375   2.768
  142        1.005   1.387   0.374   2.766
  143        1.006   1.390   0.376   2.772
  144        1.006   1.389   0.375   2.770
  145        1.006   1.390   0.376   2.772
  146        1.008   1.404   0.381   2.793
  147        1.005   1.387   0.374   2.766
  148        1.005   1.385   0.374   2.763
  149        1.006   1.393   0.377   2.775
  150        1.006   1.389   0.375   2.769
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.691
  155        1.240   2.452   0.000   3.691
  156        1.239   2.451   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.451   0.000   3.692
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.694
  173        1.246   2.436   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.240   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.683
  178        1.239   2.452   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.692
  185        1.244   2.439   0.000   3.683
  186        1.240   2.443   0.000   3.684
  187        1.242   2.442   0.000   3.684
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.707
  190        1.241   2.441   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.686
  195        1.240   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.450   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.456   0.000   3.695
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.441   0.000   3.681
  206        1.246   2.458   0.000   3.704
  207        1.240   2.446   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.239   2.448   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.454   0.000   3.693
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.695
  225        1.239   2.449   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.241   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.449   0.000   3.689
  232        1.239   2.456   0.000   3.696
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.692
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.249   2.431   0.000   3.680
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.653
  249        1.240   2.455   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.456   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.450   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.246   2.439   0.000   3.685
  263        1.245   2.454   0.000   3.698
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.451   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.704
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.631  56.522 969.307



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000   0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000   0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000  -0.000   0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26       -0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000  -0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36        0.000  -0.000  -0.000  -0.000
   37       -0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000  -0.000
   49       -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52       -0.000   0.000  -0.000   0.000
   53       -0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55        0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69        0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000  -0.000   0.000   0.000
   85       -0.000  -0.000  -0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000   0.000   0.000   0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000   0.000  -0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102        0.000   0.000  -0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000  -0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000  -0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114       -0.000  -0.000  -0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000  -0.000   0.000   0.000
  118        0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000   0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000  -0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138        0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000  -0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000   0.000   0.000
  147       -0.000   0.000  -0.000   0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000  -0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.000   0.000   0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000   0.000   0.000  -0.000
  161       -0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163       -0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000  -0.000   0.000  -0.000
  167        0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170       -0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180        0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184        0.000  -0.000   0.000  -0.000
  185       -0.000  -0.000   0.000  -0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195        0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211       -0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213        0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216       -0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229       -0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000  -0.000   0.000  -0.000
  238        0.000  -0.000   0.000  -0.000
  239       -0.000  -0.000   0.000  -0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247        0.000   0.000   0.000   0.000
  248       -0.000  -0.000   0.000  -0.000
  249       -0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251       -0.000  -0.000   0.000  -0.000
  252        0.000  -0.000   0.000  -0.000
  253       -0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000  -0.000   0.000  -0.000
  260       -0.000  -0.000   0.000  -0.000
  261       -0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000   0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275        0.000  -0.000   0.000  -0.000
  276       -0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283        0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286        0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291        0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298       -0.000  -0.000   0.000  -0.000
  299       -0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1295: real time      0.1300
    FORLOC:  cpu time      0.0571: real time      0.0572
    FORNL :  cpu time      1.8375: real time      1.8562
    FORCOR:  cpu time      1.1859: real time      1.1890
    FORHAR:  cpu time      0.0701: real time      0.0703
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82968367 eV

  energy  without entropy=    -1811.82968365  energy(sigma->0) =    -1811.82968366
 
 d Force = 0.1822639E-02[-0.378E-04, 0.368E-02]  d Energy = 0.1789499E-02 0.331E-04
 d Force = 0.2329003E+00[ 0.228E+00, 0.238E+00]  d Ewald  = 0.2329005E+00-0.151E-06


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


    POTLOK:  cpu time      1.1359: real time      1.1395


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


 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     0.034381    0.010132
  FORCE total and by dimension    0.175489    0.024257
  Stress total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:   -0.001789  1 .order   -0.001823   -0.003683    0.000038
  (g-gl).g = 0.299E-02      g.g   = 0.317E-02  gl.gl    = 0.510E-02
 g(Force)  = 0.317E-02   g(Stress)= 0.000E+00 ortho     =-0.151E-03
 gamma     =   0.58566
 trial     =   1.19392
 opt step  =   1.18179  (harmonic =   1.18179) maximal distance =0.00287811
 next E    = -1811.829717   (d E  =  -0.00182)


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


    WAVPRE:  cpu time      0.0612: real time      0.0756
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135853.66 KBytes
  max/ min on nodes  :       7014.90       4294.37

    ORTHCH:  cpu time      0.7134: real time      0.7176
     LOOP+:  cpu time     28.2608: real time     28.4715


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1439: real time      0.1450
    SETDIJ:  cpu time      0.9962: real time      0.9986
     EDDAV:  cpu time      5.2437: real time      5.2784
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1384: real time      0.1390
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      6.5259: real time      6.5645

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.6032753E-04  (-0.2867922E-04)
 number of electron    1199.9999928 magnetization      -0.0000000
 augmentation part      -31.8178325 magnetization       0.0000003

  free energy =  -0.181182968248E+04  energy without entropy=  -0.181182968246E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1430: real time      0.1441
    SETDIJ:  cpu time      0.9981: real time      1.0005
    EDDIAG:  cpu time      0.7534: real time      0.7577
  RMM-DIIS:  cpu time      2.1830: real time      2.2019
    ORTHCH:  cpu time      0.1560: real time      0.1570
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2351: real time      4.2630

 eigenvalue-minimisations  :  1949
 total energy-change (2. order) :-0.3057132E-05  (-0.3586186E-05)
 number of electron    1199.9999928 magnetization      -0.0000000
 augmentation part      -31.8178325 magnetization       0.0000003

  free energy =  -0.181182968554E+04  energy without entropy=  -0.181182968552E+04


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




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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.376   2.772
    2        1.004   1.378   0.370   2.752
    3        1.005   1.387   0.374   2.766
    4        1.010   1.409   0.384   2.802
    5        1.007   1.393   0.377   2.777
    6        1.005   1.387   0.374   2.767
    7        1.007   1.400   0.380   2.788
    8        1.006   1.391   0.376   2.774
    9        1.005   1.388   0.375   2.768
   10        1.009   1.406   0.383   2.797
   11        1.004   1.380   0.371   2.756
   12        1.005   1.387   0.374   2.767
   13        1.010   1.402   0.381   2.793
   14        1.005   1.386   0.374   2.765
   15        1.005   1.387   0.374   2.766
   16        1.011   1.399   0.387   2.797
   17        1.005   1.385   0.374   2.764
   18        1.006   1.390   0.375   2.771
   19        1.020   1.419   0.398   2.836
   20        1.004   1.321   0.353   2.678
   21        1.007   1.396   0.378   2.781
   22        1.008   1.398   0.381   2.786
   23        1.009   1.378   0.370   2.757
   24        1.007   1.395   0.378   2.780
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.006   1.392   0.377   2.775
   28        1.007   1.395   0.379   2.781
   29        1.005   1.382   0.372   2.759
   30        1.005   1.386   0.374   2.765
   31        1.013   1.400   0.388   2.801
   32        1.007   1.395   0.378   2.781
   33        1.006   1.391   0.376   2.773
   34        1.021   1.386   0.384   2.792
   35        0.997   1.355   0.367   2.719
   36        1.008   1.399   0.379   2.785
   37        1.034   1.336   0.367   2.736
   38        1.027   1.414   0.388   2.829
   39        1.003   1.373   0.369   2.744
   40        1.020   1.367   0.372   2.759
   41        1.021   1.411   0.387   2.819
   42        1.002   1.367   0.366   2.735
   43        1.011   1.404   0.382   2.797
   44        1.007   1.394   0.378   2.779
   45        1.006   1.391   0.376   2.774
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.770
   52        1.008   1.401   0.389   2.797
   53        1.007   1.397   0.379   2.783
   54        1.008   1.399   0.380   2.786
   55        1.023   1.393   0.385   2.802
   56        0.998   1.368   0.374   2.740
   57        1.004   1.376   0.370   2.750
   58        1.003   1.385   0.375   2.763
   59        1.006   1.387   0.374   2.767
   60        1.007   1.395   0.378   2.779
   61        1.005   1.388   0.375   2.768
   62        1.006   1.391   0.376   2.772
   63        1.005   1.387   0.374   2.767
   64        1.011   1.409   0.384   2.803
   65        1.006   1.391   0.376   2.773
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.006   1.392   0.377   2.775
   73        1.007   1.397   0.378   2.782
   74        1.004   1.379   0.370   2.753
   75        1.006   1.391   0.376   2.773
   76        1.004   1.379   0.371   2.754
   77        1.006   1.393   0.378   2.777
   78        1.006   1.390   0.376   2.771
   79        1.005   1.388   0.375   2.768
   80        1.009   1.409   0.385   2.804
   81        1.005   1.382   0.372   2.760
   82        1.006   1.392   0.377   2.774
   83        1.007   1.388   0.375   2.770
   84        1.006   1.389   0.375   2.771
   85        1.006   1.393   0.377   2.776
   86        1.009   1.405   0.383   2.797
   87        1.005   1.381   0.371   2.757
   88        1.005   1.388   0.375   2.768
   89        1.006   1.394   0.378   2.777
   90        1.005   1.389   0.375   2.769
   91        1.006   1.389   0.375   2.770
   92        1.008   1.398   0.380   2.786
   93        1.005   1.388   0.375   2.768
   94        1.011   1.397   0.386   2.793
   95        1.011   1.401   0.390   2.802
   96        1.004   1.375   0.369   2.747
   97        1.006   1.388   0.376   2.770
   98        0.998   1.263   0.389   2.650
   99        1.008   1.406   0.383   2.798
  100        1.006   1.389   0.376   2.772
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.787
  103        1.007   1.394   0.378   2.778
  104        1.008   1.398   0.380   2.787
  105        1.004   1.380   0.371   2.755
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.372   2.755
  108        1.006   1.391   0.376   2.773
  109        1.010   1.392   0.383   2.785
  110        1.004   1.381   0.381   2.766
  111        1.005   1.386   0.374   2.765
  112        1.006   1.389   0.385   2.780
  113        1.008   1.368   0.376   2.752
  114        1.008   1.397   0.379   2.783
  115        0.998   1.304   0.348   2.649
  116        1.036   1.431   0.428   2.895
  117        1.002   1.378   0.372   2.752
  118        1.005   1.384   0.374   2.764
  119        1.000   1.353   0.361   2.714
  120        1.008   1.399   0.379   2.787
  121        1.005   1.388   0.375   2.768
  122        1.004   1.380   0.372   2.756
  123        1.005   1.387   0.374   2.766
  124        1.004   1.381   0.372   2.757
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.769
  127        1.006   1.390   0.375   2.771
  128        1.004   1.379   0.372   2.755
  129        1.007   1.394   0.378   2.779
  130        1.008   1.399   0.381   2.787
  131        1.007   1.402   0.383   2.792
  132        1.005   1.384   0.373   2.761
  133        1.008   1.404   0.383   2.795
  134        1.006   1.398   0.381   2.785
  135        1.004   1.380   0.371   2.756
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.767
  140        1.006   1.393   0.377   2.776
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.766
  143        1.006   1.390   0.376   2.772
  144        1.006   1.389   0.375   2.770
  145        1.006   1.390   0.376   2.772
  146        1.008   1.404   0.381   2.793
  147        1.005   1.387   0.374   2.766
  148        1.005   1.385   0.374   2.763
  149        1.006   1.393   0.377   2.775
  150        1.006   1.389   0.375   2.769
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.691
  155        1.240   2.452   0.000   3.691
  156        1.239   2.451   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.451   0.000   3.692
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.694
  173        1.246   2.436   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.239   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.692
  185        1.244   2.439   0.000   3.683
  186        1.240   2.443   0.000   3.684
  187        1.242   2.442   0.000   3.684
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.707
  190        1.241   2.441   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.686
  195        1.240   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.455   0.000   3.695
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.681
  206        1.246   2.458   0.000   3.704
  207        1.240   2.446   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.239   2.448   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.695
  225        1.239   2.449   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.241   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.449   0.000   3.689
  232        1.239   2.457   0.000   3.696
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.692
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.249   2.431   0.000   3.680
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.653
  249        1.240   2.455   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.456   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.450   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.246   2.439   0.000   3.685
  263        1.245   2.454   0.000   3.698
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.450   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.704
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.631  56.522 969.307



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000  -0.000   0.000
    2        0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.000
    4        0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6       -0.000   0.000  -0.000   0.000
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000  -0.000  -0.000
   10        0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000   0.000  -0.000
   12        0.000  -0.000  -0.000  -0.000
   13        0.000   0.000  -0.000   0.000
   14       -0.000  -0.000   0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000  -0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000  -0.000   0.000
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000  -0.000   0.000
   33        0.000  -0.000   0.000   0.000
   34       -0.000   0.000  -0.000   0.000
   35        0.000   0.000  -0.000   0.000
   36       -0.000  -0.000  -0.000  -0.000
   37        0.000  -0.000  -0.000  -0.000
   38        0.000  -0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40       -0.000  -0.000  -0.000  -0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000   0.000
   45        0.000   0.000  -0.000   0.000
   46       -0.000  -0.000   0.000  -0.000
   47        0.000  -0.000  -0.000  -0.000
   48       -0.000   0.000  -0.000   0.000
   49       -0.000   0.000  -0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000  -0.000   0.000
   52        0.000   0.000  -0.000   0.000
   53        0.000  -0.000   0.000  -0.000
   54        0.000   0.000   0.000   0.000
   55       -0.000   0.000  -0.000   0.000
   56        0.000   0.000  -0.000   0.000
   57        0.000   0.000  -0.000   0.000
   58        0.000  -0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000
   60       -0.000  -0.000   0.000  -0.000
   61        0.000  -0.000   0.000  -0.000
   62       -0.000   0.000  -0.000  -0.000
   63        0.000   0.000  -0.000   0.000
   64        0.000   0.000  -0.000   0.000
   65        0.000   0.000  -0.000   0.000
   66        0.000  -0.000  -0.000  -0.000
   67        0.000   0.000  -0.000   0.000
   68       -0.000   0.000  -0.000  -0.000
   69       -0.000  -0.000   0.000  -0.000
   70        0.000   0.000  -0.000   0.000
   71        0.000  -0.000   0.000   0.000
   72       -0.000  -0.000   0.000  -0.000
   73        0.000  -0.000   0.000  -0.000
   74        0.000   0.000  -0.000   0.000
   75        0.000   0.000  -0.000   0.000
   76       -0.000  -0.000  -0.000  -0.000
   77       -0.000   0.000  -0.000   0.000
   78        0.000  -0.000   0.000  -0.000
   79        0.000   0.000  -0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000  -0.000  -0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000  -0.000   0.000
   84        0.000  -0.000  -0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000  -0.000   0.000  -0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000  -0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.000   0.000  -0.000
   92        0.000   0.000  -0.000   0.000
   93       -0.000  -0.000  -0.000  -0.000
   94        0.000   0.000  -0.000   0.000
   95        0.000  -0.000  -0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000  -0.000   0.000  -0.000
   98        0.000  -0.000   0.000   0.000
   99        0.000  -0.000  -0.000  -0.000
  100        0.000  -0.000  -0.000   0.000
  101       -0.000  -0.000  -0.000  -0.000
  102       -0.000   0.000  -0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000   0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
  108       -0.000   0.000   0.000  -0.000
  109       -0.000  -0.000   0.000  -0.000
  110       -0.000   0.000  -0.000  -0.000
  111        0.000  -0.000  -0.000  -0.000
  112        0.000   0.000  -0.000   0.000
  113        0.000  -0.000  -0.000  -0.000
  114        0.000  -0.000  -0.000  -0.000
  115        0.000  -0.000  -0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000  -0.000  -0.000   0.000
  118       -0.000  -0.000   0.000  -0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122        0.000  -0.000   0.000  -0.000
  123       -0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000  -0.000   0.000
  126       -0.000  -0.000   0.000  -0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.000  -0.000   0.000
  129       -0.000   0.000   0.000  -0.000
  130        0.000   0.000  -0.000   0.000
  131        0.000   0.000  -0.000   0.000
  132       -0.000   0.000  -0.000   0.000
  133       -0.000   0.000   0.000  -0.000
  134        0.000   0.000  -0.000   0.000
  135       -0.000  -0.000   0.000  -0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000  -0.000   0.000
  138       -0.000   0.000  -0.000   0.000
  139       -0.000   0.000  -0.000   0.000
  140        0.000   0.000  -0.000   0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000  -0.000   0.000  -0.000
  143        0.000  -0.000  -0.000  -0.000
  144       -0.000  -0.000   0.000  -0.000
  145       -0.000  -0.000   0.000  -0.000
  146       -0.000   0.000  -0.000   0.000
  147       -0.000   0.000  -0.000  -0.000
  148        0.000  -0.000   0.000   0.000
  149        0.000   0.000  -0.000   0.000
  150       -0.000   0.000  -0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154       -0.000  -0.000   0.000  -0.000
  155        0.000   0.000   0.000   0.000
  156        0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160        0.000   0.000   0.000   0.000
  161        0.000   0.000   0.000   0.000
  162       -0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165       -0.000   0.000   0.000  -0.000
  166       -0.000  -0.000   0.000  -0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000  -0.000   0.000  -0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000   0.000   0.000   0.000
  171        0.000   0.000   0.000   0.000
  172        0.000   0.000   0.000   0.000
  173       -0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176       -0.000  -0.000   0.000  -0.000
  177        0.000   0.000   0.000   0.000
  178        0.000   0.000   0.000   0.000
  179       -0.000  -0.000   0.000  -0.000
  180       -0.000  -0.000   0.000  -0.000
  181        0.000   0.000   0.000   0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000  -0.000   0.000  -0.000
  185       -0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189       -0.000  -0.000   0.000  -0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000   0.000   0.000   0.000
  192        0.000   0.000   0.000   0.000
  193        0.000   0.000   0.000   0.000
  194        0.000   0.000   0.000   0.000
  195       -0.000   0.000   0.000   0.000
  196       -0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000   0.000   0.000   0.000
  203        0.000   0.000   0.000   0.000
  204        0.000   0.000   0.000   0.000
  205       -0.000   0.000   0.000   0.000
  206       -0.000  -0.000   0.000  -0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.000   0.000   0.000   0.000
  209        0.000   0.000   0.000   0.000
  210        0.000   0.000   0.000   0.000
  211        0.000   0.000   0.000   0.000
  212        0.000   0.000   0.000   0.000
  213       -0.000  -0.000   0.000  -0.000
  214       -0.000  -0.000   0.000  -0.000
  215       -0.000  -0.000   0.000  -0.000
  216        0.000   0.000   0.000   0.000
  217        0.000   0.000   0.000   0.000
  218       -0.000  -0.000   0.000  -0.000
  219        0.000   0.000   0.000   0.000
  220       -0.000  -0.000   0.000  -0.000
  221       -0.000  -0.000   0.000  -0.000
  222        0.000  -0.000   0.000  -0.000
  223        0.000   0.000   0.000   0.000
  224       -0.000  -0.000   0.000  -0.000
  225        0.000   0.000   0.000   0.000
  226       -0.000  -0.000   0.000  -0.000
  227        0.000   0.000   0.000   0.000
  228       -0.000  -0.000   0.000  -0.000
  229        0.000   0.000   0.000   0.000
  230       -0.000  -0.000   0.000  -0.000
  231        0.000   0.000   0.000   0.000
  232        0.000   0.000   0.000   0.000
  233        0.000   0.000   0.000   0.000
  234       -0.000  -0.000   0.000  -0.000
  235        0.000   0.000   0.000   0.000
  236        0.000   0.000   0.000   0.000
  237       -0.000   0.000   0.000   0.000
  238       -0.000  -0.000   0.000  -0.000
  239        0.000   0.000   0.000   0.000
  240       -0.000  -0.000   0.000  -0.000
  241        0.000  -0.000   0.000  -0.000
  242       -0.000  -0.000   0.000  -0.000
  243        0.000   0.000   0.000   0.000
  244       -0.000   0.000   0.000   0.000
  245        0.000   0.000   0.000   0.000
  246        0.000   0.000   0.000   0.000
  247       -0.000  -0.000   0.000  -0.000
  248       -0.000  -0.000   0.000  -0.000
  249        0.000   0.000   0.000   0.000
  250       -0.000  -0.000   0.000  -0.000
  251        0.000   0.000   0.000   0.000
  252       -0.000  -0.000   0.000  -0.000
  253        0.000   0.000   0.000   0.000
  254       -0.000  -0.000   0.000  -0.000
  255       -0.000   0.000   0.000   0.000
  256        0.000   0.000   0.000   0.000
  257       -0.000  -0.000   0.000  -0.000
  258       -0.000  -0.000   0.000  -0.000
  259       -0.000   0.000   0.000  -0.000
  260       -0.000   0.000   0.000   0.000
  261        0.000   0.000   0.000   0.000
  262       -0.000  -0.000   0.000  -0.000
  263        0.000   0.000   0.000   0.000
  264       -0.000  -0.000   0.000  -0.000
  265        0.000  -0.000   0.000  -0.000
  266       -0.000  -0.000   0.000  -0.000
  267       -0.000  -0.000   0.000  -0.000
  268        0.000   0.000   0.000   0.000
  269       -0.000  -0.000   0.000  -0.000
  270        0.000   0.000   0.000   0.000
  271        0.000   0.000   0.000   0.000
  272        0.000   0.000   0.000   0.000
  273        0.000  -0.000   0.000  -0.000
  274        0.000  -0.000   0.000  -0.000
  275       -0.000   0.000   0.000   0.000
  276        0.000   0.000   0.000   0.000
  277       -0.000  -0.000   0.000  -0.000
  278        0.000   0.000   0.000   0.000
  279       -0.000  -0.000   0.000  -0.000
  280       -0.000  -0.000   0.000  -0.000
  281       -0.000  -0.000   0.000  -0.000
  282        0.000   0.000   0.000   0.000
  283       -0.000   0.000   0.000   0.000
  284        0.000   0.000   0.000   0.000
  285        0.000   0.000   0.000   0.000
  286       -0.000  -0.000   0.000  -0.000
  287       -0.000  -0.000   0.000  -0.000
  288       -0.000  -0.000   0.000  -0.000
  289       -0.000  -0.000   0.000  -0.000
  290        0.000   0.000   0.000   0.000
  291       -0.000   0.000   0.000   0.000
  292        0.000   0.000   0.000   0.000
  293        0.000   0.000   0.000   0.000
  294        0.000   0.000   0.000   0.000
  295        0.000   0.000   0.000   0.000
  296       -0.000  -0.000   0.000  -0.000
  297        0.000   0.000   0.000   0.000
  298        0.000   0.000   0.000   0.000
  299        0.000  -0.000   0.000  -0.000
  300        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time      0.1288: real time      0.1293
    FORLOC:  cpu time      0.0571: real time      0.0573
    FORNL :  cpu time      1.7909: real time      1.8070
    FORCOR:  cpu time      1.1764: real time      1.1794
    FORHAR:  cpu time      0.0701: real time      0.0703
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.82968554 eV

  energy  without entropy=    -1811.82968552  energy(sigma->0) =    -1811.82968553
 
 d Force = 0.2502421E-06[ 0.117E-06, 0.384E-06]  d Energy = 0.1865577E-05-0.162E-05
 d Force =-0.2318782E-02[-0.232E-02,-0.232E-02]  d Ewald  =-0.2318820E-02 0.383E-07


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


    POTLOK:  cpu time      1.1332: real time      1.1365


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.034251    0.010278
  FORCE total and by dimension    0.178013    0.023916
  Stress total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time     15.1412: real time     15.2421
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        1.006   1.390   0.376   2.772
    2        1.004   1.378   0.370   2.752
    3        1.005   1.387   0.374   2.766
    4        1.010   1.409   0.384   2.802
    5        1.007   1.393   0.377   2.777
    6        1.005   1.387   0.374   2.767
    7        1.007   1.400   0.380   2.788
    8        1.006   1.391   0.376   2.774
    9        1.005   1.388   0.375   2.768
   10        1.009   1.406   0.383   2.797
   11        1.004   1.380   0.371   2.756
   12        1.005   1.387   0.374   2.767
   13        1.010   1.402   0.381   2.793
   14        1.005   1.386   0.374   2.765
   15        1.005   1.387   0.374   2.766
   16        1.011   1.399   0.387   2.797
   17        1.005   1.385   0.374   2.764
   18        1.006   1.390   0.375   2.771
   19        1.020   1.419   0.398   2.836
   20        1.004   1.321   0.353   2.678
   21        1.007   1.396   0.378   2.781
   22        1.008   1.398   0.381   2.786
   23        1.009   1.378   0.370   2.757
   24        1.007   1.395   0.378   2.780
   25        1.011   1.412   0.387   2.810
   26        1.002   1.322   0.353   2.677
   27        1.006   1.392   0.377   2.775
   28        1.007   1.395   0.379   2.781
   29        1.005   1.382   0.372   2.759
   30        1.005   1.386   0.374   2.765
   31        1.013   1.400   0.388   2.801
   32        1.007   1.395   0.378   2.781
   33        1.006   1.391   0.376   2.773
   34        1.021   1.386   0.384   2.792
   35        0.997   1.355   0.367   2.719
   36        1.008   1.399   0.379   2.785
   37        1.034   1.336   0.367   2.736
   38        1.027   1.414   0.388   2.829
   39        1.003   1.373   0.369   2.744
   40        1.020   1.367   0.372   2.759
   41        1.021   1.411   0.387   2.819
   42        1.002   1.367   0.366   2.735
   43        1.011   1.404   0.382   2.797
   44        1.007   1.394   0.378   2.779
   45        1.006   1.391   0.376   2.774
   46        1.005   1.383   0.373   2.761
   47        1.005   1.387   0.375   2.767
   48        1.005   1.386   0.374   2.764
   49        1.013   1.402   0.389   2.804
   50        1.006   1.392   0.377   2.775
   51        1.006   1.389   0.375   2.770
   52        1.008   1.401   0.389   2.797
   53        1.007   1.397   0.379   2.783
   54        1.008   1.399   0.380   2.786
   55        1.023   1.393   0.385   2.802
   56        0.998   1.368   0.374   2.740
   57        1.004   1.376   0.370   2.750
   58        1.003   1.385   0.375   2.763
   59        1.006   1.387   0.374   2.767
   60        1.007   1.395   0.378   2.779
   61        1.005   1.388   0.375   2.768
   62        1.006   1.391   0.376   2.772
   63        1.005   1.387   0.374   2.767
   64        1.011   1.409   0.384   2.803
   65        1.006   1.391   0.376   2.773
   66        1.005   1.387   0.374   2.766
   67        1.007   1.395   0.378   2.780
   68        1.006   1.393   0.377   2.776
   69        1.005   1.388   0.375   2.768
   70        1.011   1.414   0.385   2.811
   71        1.005   1.383   0.372   2.760
   72        1.006   1.392   0.377   2.775
   73        1.007   1.397   0.378   2.782
   74        1.004   1.379   0.370   2.753
   75        1.006   1.391   0.376   2.773
   76        1.004   1.379   0.371   2.754
   77        1.006   1.393   0.378   2.777
   78        1.006   1.390   0.376   2.771
   79        1.005   1.388   0.375   2.768
   80        1.009   1.409   0.385   2.804
   81        1.005   1.382   0.372   2.760
   82        1.006   1.392   0.377   2.774
   83        1.007   1.388   0.375   2.770
   84        1.006   1.389   0.375   2.771
   85        1.006   1.393   0.377   2.776
   86        1.009   1.405   0.383   2.797
   87        1.005   1.381   0.371   2.757
   88        1.005   1.388   0.375   2.768
   89        1.006   1.394   0.378   2.777
   90        1.005   1.389   0.375   2.769
   91        1.006   1.389   0.375   2.770
   92        1.008   1.398   0.380   2.786
   93        1.005   1.388   0.375   2.768
   94        1.011   1.397   0.386   2.793
   95        1.011   1.401   0.390   2.802
   96        1.004   1.375   0.369   2.747
   97        1.006   1.388   0.376   2.770
   98        0.998   1.263   0.389   2.650
   99        1.008   1.406   0.383   2.798
  100        1.006   1.389   0.376   2.772
  101        1.018   1.398   0.385   2.801
  102        1.007   1.399   0.380   2.787
  103        1.007   1.394   0.378   2.778
  104        1.008   1.398   0.380   2.787
  105        1.004   1.380   0.371   2.755
  106        1.004   1.379   0.371   2.754
  107        1.004   1.379   0.372   2.755
  108        1.006   1.391   0.376   2.773
  109        1.010   1.392   0.383   2.785
  110        1.004   1.381   0.381   2.766
  111        1.005   1.386   0.374   2.765
  112        1.006   1.389   0.385   2.780
  113        1.008   1.368   0.376   2.752
  114        1.008   1.397   0.379   2.783
  115        0.998   1.304   0.348   2.649
  116        1.036   1.431   0.428   2.895
  117        1.002   1.378   0.372   2.752
  118        1.005   1.384   0.374   2.764
  119        1.000   1.353   0.361   2.714
  120        1.008   1.399   0.379   2.787
  121        1.005   1.388   0.375   2.768
  122        1.004   1.380   0.372   2.756
  123        1.005   1.387   0.374   2.766
  124        1.004   1.381   0.372   2.757
  125        1.005   1.389   0.376   2.770
  126        1.006   1.389   0.375   2.769
  127        1.006   1.390   0.375   2.771
  128        1.004   1.379   0.372   2.755
  129        1.007   1.394   0.378   2.779
  130        1.008   1.399   0.381   2.787
  131        1.007   1.402   0.383   2.792
  132        1.005   1.384   0.373   2.761
  133        1.008   1.404   0.383   2.795
  134        1.006   1.398   0.381   2.785
  135        1.004   1.380   0.371   2.756
  136        1.005   1.388   0.375   2.768
  137        1.008   1.403   0.381   2.792
  138        1.005   1.386   0.374   2.765
  139        1.005   1.387   0.374   2.767
  140        1.006   1.393   0.377   2.776
  141        1.006   1.388   0.375   2.769
  142        1.005   1.387   0.374   2.766
  143        1.006   1.390   0.376   2.772
  144        1.006   1.389   0.375   2.770
  145        1.006   1.390   0.376   2.772
  146        1.008   1.404   0.381   2.793
  147        1.005   1.387   0.374   2.766
  148        1.005   1.385   0.374   2.763
  149        1.006   1.393   0.377   2.775
  150        1.006   1.389   0.375   2.769
  151        1.239   2.451   0.000   3.691
  152        1.239   2.457   0.000   3.696
  153        1.239   2.451   0.000   3.690
  154        1.239   2.451   0.000   3.691
  155        1.240   2.452   0.000   3.691
  156        1.239   2.451   0.000   3.691
  157        1.239   2.452   0.000   3.691
  158        1.240   2.451   0.000   3.691
  159        1.239   2.451   0.000   3.691
  160        1.239   2.452   0.000   3.692
  161        1.239   2.457   0.000   3.696
  162        1.239   2.451   0.000   3.690
  163        1.239   2.451   0.000   3.690
  164        1.239   2.455   0.000   3.694
  165        1.239   2.451   0.000   3.690
  166        1.240   2.451   0.000   3.691
  167        1.239   2.457   0.000   3.695
  168        1.240   2.451   0.000   3.690
  169        1.241   2.451   0.000   3.692
  170        1.244   2.461   0.000   3.705
  171        1.241   2.442   0.000   3.683
  172        1.239   2.455   0.000   3.694
  173        1.246   2.436   0.000   3.681
  174        1.240   2.448   0.000   3.688
  175        1.239   2.452   0.000   3.692
  176        1.243   2.461   0.000   3.704
  177        1.241   2.442   0.000   3.682
  178        1.239   2.452   0.000   3.692
  179        1.239   2.455   0.000   3.694
  180        1.239   2.451   0.000   3.690
  181        1.240   2.450   0.000   3.690
  182        1.239   2.450   0.000   3.689
  183        1.240   2.452   0.000   3.692
  184        1.240   2.453   0.000   3.692
  185        1.244   2.439   0.000   3.683
  186        1.240   2.443   0.000   3.684
  187        1.242   2.442   0.000   3.684
  188        1.257   2.407   0.000   3.664
  189        1.242   2.466   0.000   3.707
  190        1.241   2.441   0.000   3.681
  191        1.255   2.405   0.000   3.660
  192        1.241   2.464   0.000   3.705
  193        1.239   2.452   0.000   3.692
  194        1.240   2.446   0.000   3.686
  195        1.240   2.451   0.000   3.690
  196        1.239   2.450   0.000   3.689
  197        1.239   2.452   0.000   3.691
  198        1.239   2.451   0.000   3.690
  199        1.240   2.450   0.000   3.690
  200        1.239   2.453   0.000   3.692
  201        1.240   2.451   0.000   3.691
  202        1.240   2.455   0.000   3.695
  203        1.239   2.449   0.000   3.689
  204        1.240   2.450   0.000   3.690
  205        1.241   2.440   0.000   3.681
  206        1.246   2.458   0.000   3.704
  207        1.240   2.446   0.000   3.686
  208        1.239   2.456   0.000   3.695
  209        1.239   2.448   0.000   3.687
  210        1.240   2.447   0.000   3.687
  211        1.239   2.451   0.000   3.690
  212        1.239   2.450   0.000   3.689
  213        1.239   2.451   0.000   3.691
  214        1.240   2.450   0.000   3.689
  215        1.239   2.453   0.000   3.693
  216        1.239   2.451   0.000   3.691
  217        1.239   2.451   0.000   3.691
  218        1.239   2.450   0.000   3.690
  219        1.239   2.453   0.000   3.692
  220        1.239   2.454   0.000   3.693
  221        1.239   2.457   0.000   3.696
  222        1.239   2.450   0.000   3.689
  223        1.239   2.454   0.000   3.693
  224        1.239   2.456   0.000   3.695
  225        1.239   2.449   0.000   3.688
  226        1.242   2.448   0.000   3.691
  227        1.239   2.451   0.000   3.691
  228        1.239   2.452   0.000   3.691
  229        1.241   2.458   0.000   3.700
  230        1.240   2.445   0.000   3.686
  231        1.239   2.449   0.000   3.689
  232        1.239   2.457   0.000   3.696
  233        1.240   2.451   0.000   3.691
  234        1.239   2.452   0.000   3.692
  235        1.239   2.460   0.000   3.699
  236        1.240   2.445   0.000   3.685
  237        1.239   2.449   0.000   3.688
  238        1.239   2.453   0.000   3.692
  239        1.239   2.451   0.000   3.690
  240        1.239   2.452   0.000   3.691
  241        1.239   2.453   0.000   3.692
  242        1.239   2.448   0.000   3.687
  243        1.239   2.452   0.000   3.692
  244        1.249   2.431   0.000   3.680
  245        1.244   2.444   0.000   3.688
  246        1.239   2.448   0.000   3.688
  247        1.241   2.453   0.000   3.694
  248        1.253   2.400   0.000   3.653
  249        1.240   2.455   0.000   3.694
  250        1.241   2.456   0.000   3.697
  251        1.252   2.402   0.000   3.655
  252        1.239   2.452   0.000   3.691
  253        1.239   2.456   0.000   3.695
  254        1.240   2.447   0.000   3.687
  255        1.239   2.449   0.000   3.688
  256        1.243   2.451   0.000   3.693
  257        1.239   2.454   0.000   3.693
  258        1.239   2.452   0.000   3.691
  259        1.246   2.435   0.000   3.681
  260        1.243   2.450   0.000   3.693
  261        1.239   2.451   0.000   3.690
  262        1.246   2.439   0.000   3.685
  263        1.245   2.454   0.000   3.698
  264        1.239   2.456   0.000   3.695
  265        1.254   2.406   0.000   3.660
  266        1.247   2.452   0.000   3.699
  267        1.239   2.453   0.000   3.693
  268        1.242   2.455   0.000   3.696
  269        1.240   2.455   0.000   3.695
  270        1.239   2.454   0.000   3.694
  271        1.240   2.452   0.000   3.691
  272        1.239   2.451   0.000   3.691
  273        1.239   2.451   0.000   3.690
  274        1.242   2.452   0.000   3.694
  275        1.239   2.453   0.000   3.692
  276        1.239   2.451   0.000   3.691
  277        1.239   2.454   0.000   3.692
  278        1.239   2.450   0.000   3.690
  279        1.239   2.454   0.000   3.693
  280        1.244   2.460   0.000   3.704
  281        1.239   2.449   0.000   3.688
  282        1.240   2.448   0.000   3.688
  283        1.241   2.462   0.000   3.703
  284        1.239   2.447   0.000   3.687
  285        1.240   2.447   0.000   3.686
  286        1.240   2.455   0.000   3.695
  287        1.239   2.449   0.000   3.688
  288        1.239   2.451   0.000   3.690
  289        1.240   2.457   0.000   3.696
  290        1.239   2.453   0.000   3.692
  291        1.239   2.451   0.000   3.691
  292        1.239   2.455   0.000   3.694
  293        1.239   2.452   0.000   3.691
  294        1.239   2.452   0.000   3.691
  295        1.239   2.458   0.000   3.697
  296        1.239   2.449   0.000   3.689
  297        1.239   2.451   0.000   3.690
  298        1.240   2.452   0.000   3.692
  299        1.240   2.451   0.000   3.690
  300        1.239   2.452   0.000   3.691
--------------------------------------------------
tot        337.155 575.631  56.522 969.307



 magnetization (x)

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

 total amount of memory used by VASP MPI-rank0    68963. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7643. 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):     1274.380
                            User time (sec):     1266.692
                          System time (sec):        7.687
                         Elapsed time (sec):     1286.350
  
                   Maximum memory used (kb):      480332.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       482831
                          Major page faults:            0
                 Voluntary context switches:        13125
