 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.07.02  03:52:02
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  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
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ni  H  C  N  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ni  H  C  N  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  1.000  0.125  0.000- 220 1.88 228 1.88 225 1.88 216 1.88
   2  1.000  0.876  0.000- 217 1.87 224 1.87 229 1.88 221 1.88
   3  0.500  0.500  0.124- 210 1.88 212 1.88 208 1.88 206 1.88
   4  0.500  0.500  0.876- 213 1.88 211 1.88 207 1.88 209 1.88
   5  0.376  1.000  0.500- 222 1.88 226 1.88 219 1.88 215 1.88
   6  0.623  0.999  0.500- 223 1.88 227 1.88 214 1.88 218 1.88
   7  0.376  0.500  0.000- 241 1.88 248 1.88 253 1.88 244 1.88
   8  0.624  0.500  0.000- 245 1.88 252 1.88 240 1.88 249 1.88
   9  1.000  0.000  0.124- 232 1.88 230 1.88 235 1.88 236 1.88
  10  1.000  0.000  0.876- 231 1.88 233 1.88 237 1.88 234 1.88
  11  0.500  0.124  0.500- 242 1.88 238 1.88 250 1.88 246 1.88
  12  0.499  0.868  0.500- 243 1.88 239 1.88 247 1.89 251 1.89 254 2.01
  13  0.772  0.108  0.272- 110 1.09
  14  0.228  0.892  0.728- 111 1.09
  15  0.228  0.892  0.272- 112 1.09
  16  0.772  0.108  0.728- 113 1.09
  17  0.228  0.108  0.728- 114 1.09
  18  0.772  0.892  0.272- 115 1.09
  19  0.228  0.108  0.272- 116 1.09
  20  0.772  0.892  0.728- 117 1.09
  21  0.608  0.272  0.272- 118 1.09
  22  0.392  0.729  0.728- 119 1.09
  23  0.772  0.272  0.108- 120 1.09
  24  0.228  0.728  0.892- 121 1.09
  25  0.392  0.729  0.272- 122 1.09
  26  0.608  0.272  0.728- 123 1.09
  27  0.228  0.272  0.108- 124 1.09
  28  0.772  0.728  0.892- 125 1.09
  29  0.392  0.272  0.728- 126 1.09
  30  0.608  0.728  0.271- 127 1.09
  31  0.228  0.728  0.108- 128 1.09
  32  0.772  0.272  0.892- 129 1.09
  33  0.392  0.272  0.272- 130 1.09
  34  0.608  0.728  0.729- 131 1.09
  35  0.228  0.272  0.892- 132 1.09
  36  0.772  0.728  0.108- 133 1.09
  37  0.555  0.369  0.220- 158 1.08
  38  0.445  0.631  0.780- 159 1.08
  39  0.445  0.631  0.220- 160 1.08
  40  0.555  0.369  0.780- 161 1.08
  41  0.445  0.369  0.219- 162 1.08
  42  0.555  0.631  0.781- 163 1.08
  43  0.555  0.631  0.219- 164 1.08
  44  0.445  0.369  0.781- 165 1.08
  45  0.719  0.054  0.369- 166 1.08
  46  0.283  0.948  0.633- 167 1.08
  47  0.869  0.220  0.055- 168 1.08
  48  0.131  0.781  0.946- 169 1.08
  49  0.719  0.054  0.631- 170 1.08
  50  0.283  0.948  0.367- 171 1.08
  51  0.131  0.220  0.945- 172 1.08
  52  0.869  0.781  0.055- 173 1.08
  53  0.280  0.055  0.369- 174 1.08
  54  0.717  0.946  0.632- 175 1.08
  55  0.131  0.781  0.054- 176 1.08
  56  0.869  0.220  0.945- 177 1.08
  57  0.280  0.055  0.631- 178 1.08
  58  0.717  0.946  0.368- 179 1.08
  59  0.131  0.220  0.055- 180 1.08
  60  0.869  0.781  0.945- 181 1.08
  61  0.869  0.055  0.219- 182 1.08
  62  0.131  0.945  0.781- 183 1.08
  63  0.131  0.945  0.219- 184 1.08
  64  0.869  0.055  0.781- 185 1.08
  65  0.131  0.055  0.781- 186 1.08
  66  0.869  0.945  0.220- 187 1.08
  67  0.131  0.055  0.219- 188 1.08
  68  0.869  0.945  0.780- 189 1.08
  69  0.555  0.219  0.369- 190 1.08
  70  0.441  0.776  0.626- 191 1.08
  71  0.719  0.369  0.055- 192 1.08
  72  0.281  0.631  0.945- 193 1.08
  73  0.555  0.219  0.631- 194 1.08
  74  0.441  0.776  0.374- 195 1.08
  75  0.281  0.369  0.055- 196 1.08
  76  0.720  0.631  0.945- 197 1.08
  77  0.445  0.220  0.631- 198 1.08
  78  0.555  0.778  0.370- 199 1.08
  79  0.281  0.631  0.055- 200 1.08
  80  0.719  0.369  0.945- 201 1.08
  81  0.445  0.220  0.369- 202 1.08
  82  0.555  0.778  0.630- 203 1.08
  83  0.720  0.631  0.055- 204 1.08
  84  0.281  0.369  0.945- 205 1.08
  85  0.548  0.744  0.500- 254 0.98
  86  0.687  0.280  0.187- 120 1.40 118 1.40 134 1.46
  87  0.313  0.720  0.813- 119 1.40 121 1.40 135 1.46
  88  0.313  0.720  0.187- 122 1.40 128 1.40 136 1.46
  89  0.687  0.280  0.813- 129 1.40 123 1.40 137 1.46
  90  0.313  0.280  0.187- 124 1.40 130 1.40 138 1.46
  91  0.687  0.720  0.813- 131 1.40 125 1.40 139 1.46
  92  0.313  0.280  0.813- 132 1.40 126 1.40 141 1.46
  93  0.687  0.720  0.187- 127 1.40 133 1.40 140 1.46
  94  0.687  0.187  0.280- 110 1.40 118 1.40 142 1.46
  95  0.313  0.813  0.720- 111 1.40 119 1.40 143 1.46
  96  0.780  0.187  0.187- 120 1.40 110 1.40 144 1.46
  97  0.220  0.813  0.814- 111 1.40 121 1.40 145 1.46
  98  0.313  0.813  0.280- 112 1.40 122 1.40 147 1.46
  99  0.687  0.187  0.720- 113 1.40 123 1.40 146 1.46
 100  0.220  0.187  0.813- 132 1.40 114 1.40 148 1.46
 101  0.780  0.813  0.187- 115 1.40 133 1.40 149 1.46
 102  0.313  0.187  0.280- 130 1.40 116 1.40 150 1.46
 103  0.687  0.813  0.720- 131 1.40 117 1.40 151 1.46
 104  0.220  0.813  0.186- 112 1.40 128 1.40 152 1.46
 105  0.780  0.187  0.813- 129 1.40 113 1.40 153 1.46
 106  0.313  0.187  0.720- 126 1.40 114 1.40 154 1.46
 107  0.687  0.813  0.280- 127 1.40 115 1.40 155 1.46
 108  0.220  0.187  0.187- 124 1.40 116 1.40 156 1.46
 109  0.780  0.813  0.813- 117 1.40 125 1.40 157 1.46
 110  0.749  0.157  0.249-  13 1.09  94 1.40  96 1.40
 111  0.251  0.843  0.752-  14 1.09  95 1.40  97 1.40
 112  0.251  0.843  0.248-  15 1.09  98 1.40 104 1.40
 113  0.749  0.157  0.751-  16 1.09  99 1.40 105 1.40
 114  0.251  0.157  0.751-  17 1.09 106 1.40 100 1.40
 115  0.748  0.843  0.249-  18 1.09 107 1.40 101 1.40
 116  0.251  0.157  0.249-  19 1.09 102 1.40 108 1.40
 117  0.748  0.843  0.751-  20 1.09 103 1.40 109 1.40
 118  0.657  0.248  0.249-  21 1.09  86 1.40  94 1.40
 119  0.343  0.752  0.751-  22 1.09  87 1.40  95 1.40
 120  0.749  0.249  0.157-  23 1.09  96 1.40  86 1.40
 121  0.251  0.751  0.843-  24 1.09  97 1.40  87 1.40
 122  0.343  0.752  0.249-  25 1.09  88 1.40  98 1.40
 123  0.657  0.248  0.751-  26 1.09  89 1.40  99 1.40
 124  0.251  0.249  0.157-  27 1.09 108 1.40  90 1.40
 125  0.749  0.751  0.843-  28 1.09  91 1.40 109 1.40
 126  0.343  0.249  0.751-  29 1.09 106 1.40  92 1.40
 127  0.657  0.751  0.248-  30 1.09 107 1.40  93 1.40
 128  0.251  0.751  0.157-  31 1.09 104 1.40  88 1.40
 129  0.749  0.249  0.843-  32 1.09 105 1.40  89 1.40
 130  0.343  0.249  0.249-  33 1.09 102 1.40  90 1.40
 131  0.657  0.751  0.752-  34 1.09 103 1.40  91 1.40
 132  0.251  0.249  0.843-  35 1.09 100 1.40  92 1.40
 133  0.749  0.751  0.157-  36 1.09  93 1.40 101 1.40
 134  0.652  0.342  0.153- 158 1.40 192 1.41  86 1.46
 135  0.347  0.658  0.848- 193 1.40 159 1.41  87 1.46
 136  0.347  0.658  0.152- 200 1.40 160 1.41  88 1.46
 137  0.652  0.342  0.847- 161 1.40 201 1.41  89 1.46
 138  0.347  0.342  0.152- 162 1.40 196 1.40  90 1.46
 139  0.653  0.658  0.848- 197 1.40 163 1.40  91 1.46
 140  0.653  0.658  0.152- 204 1.40 164 1.40  93 1.46
 141  0.347  0.342  0.848- 165 1.40 205 1.40  92 1.46
 142  0.653  0.152  0.343- 190 1.40 166 1.40  94 1.46
 143  0.347  0.847  0.658- 191 1.40 167 1.41  95 1.46
 144  0.842  0.153  0.153- 182 1.40 168 1.41  96 1.46
 145  0.157  0.848  0.848- 169 1.40 183 1.40  97 1.46
 146  0.653  0.152  0.657- 194 1.40 170 1.40  99 1.46
 147  0.347  0.847  0.342- 195 1.40 171 1.41  98 1.46
 148  0.158  0.153  0.848- 186 1.40 172 1.40 100 1.46
 149  0.842  0.848  0.153- 173 1.40 187 1.40 101 1.46
 150  0.347  0.153  0.342- 174 1.40 202 1.40 102 1.46
 151  0.652  0.847  0.658- 203 1.40 175 1.41 103 1.46
 152  0.157  0.848  0.152- 176 1.40 184 1.40 104 1.46
 153  0.842  0.153  0.847- 185 1.40 177 1.41 105 1.46
 154  0.347  0.153  0.658- 178 1.40 198 1.40 106 1.46
 155  0.652  0.847  0.342- 199 1.40 179 1.41 107 1.46
 156  0.158  0.153  0.152- 188 1.40 180 1.40 108 1.46
 157  0.842  0.848  0.847- 181 1.40 189 1.40 109 1.46
 158  0.589  0.378  0.173-  37 1.08 206 1.35 134 1.40
 159  0.411  0.622  0.827-  38 1.08 207 1.35 135 1.41
 160  0.411  0.622  0.173-  39 1.08 208 1.35 136 1.41
 161  0.589  0.378  0.827-  40 1.08 209 1.35 137 1.40
 162  0.411  0.378  0.173-  41 1.08 210 1.35 138 1.40
 163  0.589  0.622  0.827-  42 1.08 211 1.35 139 1.40
 164  0.589  0.622  0.173-  43 1.08 212 1.35 140 1.40
 165  0.411  0.378  0.827-  44 1.08 213 1.35 141 1.40
 166  0.673  0.088  0.378-  45 1.08 214 1.35 142 1.40
 167  0.328  0.912  0.623-  46 1.08 215 1.35 143 1.41
 168  0.878  0.173  0.089-  47 1.08 216 1.35 144 1.41
 169  0.122  0.827  0.911-  48 1.08 217 1.35 145 1.40
 170  0.673  0.088  0.622-  49 1.08 218 1.35 146 1.40
 171  0.328  0.912  0.377-  50 1.08 219 1.35 147 1.41
 172  0.122  0.173  0.911-  51 1.08 220 1.35 148 1.40
 173  0.878  0.827  0.089-  52 1.08 221 1.35 149 1.40
 174  0.327  0.089  0.378-  53 1.08 222 1.35 150 1.40
 175  0.671  0.911  0.623-  54 1.08 223 1.35 151 1.41
 176  0.122  0.827  0.089-  55 1.08 224 1.35 152 1.40
 177  0.878  0.173  0.911-  56 1.08 225 1.35 153 1.41
 178  0.327  0.089  0.622-  57 1.08 226 1.35 154 1.40
 179  0.671  0.911  0.377-  58 1.08 227 1.35 155 1.41
 180  0.122  0.173  0.089-  59 1.08 228 1.35 156 1.40
 181  0.878  0.827  0.911-  60 1.08 229 1.35 157 1.40
 182  0.878  0.089  0.173-  61 1.08 230 1.35 144 1.40
 183  0.122  0.911  0.827-  62 1.08 231 1.35 145 1.40
 184  0.122  0.911  0.173-  63 1.08 232 1.35 152 1.40
 185  0.878  0.089  0.827-  64 1.08 233 1.35 153 1.40
 186  0.122  0.089  0.827-  65 1.08 234 1.35 148 1.40
 187  0.878  0.911  0.173-  66 1.08 235 1.35 149 1.40
 188  0.122  0.089  0.173-  67 1.08 236 1.35 156 1.40
 189  0.878  0.911  0.827-  68 1.08 237 1.35 157 1.40
 190  0.589  0.173  0.378-  69 1.08 238 1.35 142 1.40
 191  0.409  0.825  0.621-  70 1.08 239 1.34 143 1.40
 192  0.673  0.378  0.089-  71 1.08 240 1.35 134 1.41
 193  0.327  0.622  0.911-  72 1.08 241 1.35 135 1.40
 194  0.589  0.173  0.622-  73 1.08 242 1.35 146 1.40
 195  0.409  0.825  0.379-  74 1.08 243 1.34 147 1.40
 196  0.327  0.378  0.089-  75 1.08 244 1.35 138 1.40
 197  0.673  0.622  0.911-  76 1.08 245 1.35 139 1.40
 198  0.411  0.173  0.622-  77 1.08 246 1.35 154 1.40
 199  0.589  0.825  0.378-  78 1.08 247 1.35 155 1.40
 200  0.327  0.622  0.089-  79 1.08 248 1.35 136 1.40
 201  0.673  0.378  0.911-  80 1.08 249 1.35 137 1.41
 202  0.411  0.173  0.378-  81 1.08 250 1.35 150 1.40
 203  0.589  0.825  0.622-  82 1.08 251 1.35 151 1.40
 204  0.673  0.622  0.089-  83 1.08 252 1.35 140 1.40
 205  0.327  0.378  0.911-  84 1.08 253 1.35 141 1.40
 206  0.573  0.430  0.125- 158 1.35 240 1.36   3 1.88
 207  0.427  0.570  0.875- 159 1.35 241 1.36   4 1.88
 208  0.427  0.570  0.125- 160 1.35 248 1.36   3 1.88
 209  0.573  0.430  0.875- 161 1.35 249 1.36   4 1.88
 210  0.427  0.430  0.125- 162 1.35 244 1.36   3 1.88
 211  0.573  0.570  0.875- 163 1.35 245 1.36   4 1.88
 212  0.573  0.570  0.125- 164 1.35 252 1.36   3 1.88
 213  0.427  0.430  0.875- 165 1.35 253 1.36   4 1.88
 214  0.625  0.073  0.430- 166 1.35 238 1.36   6 1.88
 215  0.376  0.927  0.570- 167 1.35 239 1.36   5 1.88
 216  0.930  0.125  0.073- 168 1.35 230 1.36   1 1.88
 217  0.069  0.875  0.927- 169 1.35 231 1.36   2 1.87
 218  0.625  0.073  0.570- 170 1.35 242 1.36   6 1.88
 219  0.376  0.927  0.430- 171 1.35 243 1.36   5 1.88
 220  0.070  0.125  0.927- 172 1.35 234 1.36   1 1.88
 221  0.930  0.875  0.073- 173 1.35 235 1.36   2 1.88
 222  0.375  0.073  0.430- 174 1.35 250 1.36   5 1.88
 223  0.623  0.926  0.570- 175 1.35 251 1.36   6 1.88
 224  0.069  0.875  0.073- 176 1.35 232 1.36   2 1.87
 225  0.930  0.125  0.927- 177 1.35 233 1.36   1 1.88
 226  0.375  0.073  0.570- 178 1.35 246 1.36   5 1.88
 227  0.623  0.926  0.430- 179 1.35 247 1.36   6 1.88
 228  0.070  0.125  0.073- 180 1.35 236 1.36   1 1.88
 229  0.930  0.875  0.927- 181 1.35 237 1.36   2 1.88
 230  0.930  0.073  0.125- 182 1.35 216 1.36   9 1.88
 231  0.070  0.927  0.875- 183 1.35 217 1.36  10 1.88
 232  0.070  0.927  0.125- 184 1.35 224 1.36   9 1.88
 233  0.930  0.073  0.875- 185 1.35 225 1.36  10 1.88
 234  0.070  0.073  0.875- 186 1.35 220 1.36  10 1.88
 235  0.930  0.927  0.125- 187 1.35 221 1.36   9 1.88
 236  0.070  0.073  0.125- 188 1.35 228 1.36   9 1.88
 237  0.930  0.927  0.875- 189 1.35 229 1.36  10 1.88
 238  0.573  0.124  0.430- 190 1.35 214 1.36  11 1.88
 239  0.425  0.873  0.570- 191 1.34 215 1.36  12 1.88
 240  0.625  0.430  0.073- 192 1.35 206 1.36   8 1.88
 241  0.375  0.570  0.927- 193 1.35 207 1.36   7 1.88
 242  0.573  0.124  0.570- 194 1.35 218 1.36  11 1.88
 243  0.425  0.873  0.430- 195 1.34 219 1.36  12 1.88
 244  0.375  0.430  0.073- 196 1.35 210 1.36   7 1.88
 245  0.625  0.570  0.927- 197 1.35 211 1.36   8 1.88
 246  0.427  0.125  0.570- 198 1.35 226 1.36  11 1.88
 247  0.573  0.873  0.430- 199 1.35 227 1.36  12 1.89
 248  0.375  0.570  0.073- 200 1.35 208 1.36   7 1.88
 249  0.625  0.430  0.927- 201 1.35 209 1.36   8 1.88
 250  0.427  0.125  0.430- 202 1.35 222 1.36  11 1.88
 251  0.573  0.873  0.570- 203 1.35 223 1.36  12 1.89
 252  0.625  0.570  0.073- 204 1.35 212 1.36   8 1.88
 253  0.375  0.430  0.927- 205 1.35 213 1.36   7 1.88
 254  0.498  0.760  0.500-  85 0.98  12 2.01
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=    590
   number of dos      NEDOS =    301   number of ions     NIONS =    254
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14137
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  73 120  48   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.55, 12.55, 12.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.10, 25.10, 25.10 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   138 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Ni  H  C  N  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.49 34.49 34.49*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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 =****** mass=  -0.786E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  58.69  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     919.0000    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  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.42E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.12       169.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.858118  1.621609 10.018885  0.736367
  Thomas-Fermi vector in A             =   1.975275
 
 Write flags
   LWAVE  =      T    write 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)


 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     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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          130
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     6381.14
      direct lattice vectors                 reciprocal lattice vectors
    18.548100000  0.000000000  0.000000000     0.053913878  0.000000000  0.000000000
     0.000000000 18.548100000  0.000000000     0.000000000  0.053913878  0.000000000
     0.000000000  0.000000000 18.548100000     0.000000000  0.000000000  0.053913878

  length of vectors
    18.548100000 18.548100000 18.548100000     0.053913878  0.053913878  0.053913878


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6381.14
      direct lattice vectors                 reciprocal lattice vectors
    18.548100000  0.000000000  0.000000000     0.053913878  0.000000000  0.000000000
     0.000000000 18.548100000  0.000000000     0.000000000  0.053913878  0.000000000
     0.000000000  0.000000000 18.548100000     0.000000000  0.000000000  0.053913878

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.99990349  0.12459120  0.00000000
   0.99970401  0.87583526  0.00000000
   0.49997089  0.50003990  0.12445318
   0.49997143  0.50003936  0.87554736
   0.37610914  0.99990242  0.50000000
   0.62322556  0.99913630  0.50000000
   0.37569239  0.50017738  0.00000000
   0.62436314  0.49967867  0.00000000
   0.99988247  0.00015473  0.12434158
   0.99988247  0.00015473  0.87565896
   0.49988355  0.12413563  0.50000000
   0.49912606  0.86810832  0.50000000
   0.77208879  0.10793289  0.27213946
   0.22751279  0.89207682  0.72843310
   0.22751225  0.89207682  0.27156744
   0.77208986  0.10793343  0.72785946
   0.22803144  0.10822564  0.72801257
   0.77168874  0.89186116  0.27201870
   0.22803144  0.10822564  0.27198851
   0.77168928  0.89186062  0.72798130
   0.60801753  0.27169845  0.27243222
   0.39166977  0.72855117  0.72809075
   0.77171301  0.27190009  0.10836743
   0.22777427  0.72791445  0.89206549
   0.39166923  0.72855117  0.27190979
   0.60801753  0.27169791  0.72756886
   0.22807026  0.27199767  0.10799165
   0.77221225  0.72803414  0.89196036
   0.39180994  0.27225807  0.72799424
   0.60786496  0.72792415  0.27147632
   0.22777427  0.72791553  0.10793397
   0.77171408  0.27190063  0.89163203
   0.39180994  0.27225700  0.27200576
   0.60786496  0.72792415  0.72852422
   0.22806972  0.27199767  0.89200835
   0.77221279  0.72803414  0.10804018
   0.55457702  0.36919038  0.21970175
   0.44500030  0.63094926  0.78027345
   0.44500030  0.63094980  0.21972655
   0.55457756  0.36919038  0.78029825
   0.44515503  0.36926208  0.21948232
   0.55475979  0.63101504  0.78077970
   0.55475979  0.63101558  0.21922030
   0.44515611  0.36926100  0.78051876
   0.71949741  0.05439641  0.36933433
   0.28297454  0.94786151  0.63347890
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   0.13052172  0.78068158  0.94554483
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   0.71674511  0.94648778  0.63240440
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   0.13085168  0.94532108  0.21922515
   0.86910681  0.05472259  0.78059424
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   0.21959985  0.81323100  0.18647840
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   0.68651398  0.81306926  0.27971868
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   0.74874731  0.15662359  0.75104566
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   0.25126940  0.15692982  0.24873491
   0.74847720  0.84321413  0.75139394
   0.65670500  0.24849769  0.24910422
   0.34292299  0.75154922  0.75146295
   0.74852573  0.24861630  0.15707970
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   0.34292299  0.75154922  0.24853705
   0.65670554  0.24849715  0.75089578
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   0.74880716  0.75124730  0.84331872
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   0.15740157  0.84756336  0.15219133
   0.84224260  0.15253692  0.84741779
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   0.65177350  0.84716979  0.34180590
   0.15769486  0.15253476  0.15242585
   0.84228196  0.84759194  0.84741833
   0.58881233  0.37803980  0.17329700
   0.41095260  0.62203838  0.82680868
   0.41095260  0.62203892  0.17319132
   0.58881341  0.37803980  0.82670300
   0.41095907  0.37822418  0.17307757
   0.58901613  0.62189011  0.82711652
   0.58901613  0.62189011  0.17288348
   0.41095907  0.37822365  0.82692297
   0.67301826  0.08849586  0.37828187
   0.32799909  0.91222389  0.62326060
   0.87792496  0.17319618  0.08903769
   0.12158011  0.82703350  0.91127609
   0.67301880  0.08849640  0.62171813
   0.32799909  0.91222335  0.37673994
   0.12191653  0.17316706  0.91106960
   0.87796755  0.82709604  0.08900696
   0.32669492  0.08931966  0.37826839
   0.67127522  0.91124967  0.62277592
   0.12158011  0.82703404  0.08872445
   0.87792658  0.17319672  0.91096177
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   0.87796594  0.91115424  0.82683671
   0.58892771  0.17258911  0.37823227
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   0.67289264  0.37777993  0.08916708
   0.32704374  0.62210631  0.91111866
   0.58892771  0.17258911  0.62176827
   0.40884511  0.82465482  0.37929491
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   0.58894119  0.82517778  0.37785541
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   0.58894119  0.82517724  0.62214405
   0.67317192  0.62164804  0.08880263
   0.32690626  0.37822580  0.91107984
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   0.42679574  0.56994140  0.87491387
   0.42679574  0.56994247  0.12508613
   0.57312070  0.43009095  0.87489285
   0.42669114  0.43036645  0.12502736
   0.57327435  0.56969447  0.87509988
   0.57327435  0.56969447  0.12489959
   0.42669168  0.43036537  0.87497318
   0.62472814  0.07260474  0.43023167
   0.37572150  0.92691596  0.57036462
   0.93009904  0.12517455  0.07324470
   0.06947666  0.87517589  0.92690303
   0.62472814  0.07260474  0.56976887
   0.37572096  0.92691596  0.42963592
   0.06973976  0.12512656  0.92679250
   0.92999553  0.87525569  0.07323931
   0.37488099  0.07338110  0.43026240
   0.62330967  0.92610294  0.57018940
   0.06947612  0.87517589  0.07309751
   0.93010012  0.12517562  0.92675530
   0.37488099  0.07338110  0.56973814
   0.62330967  0.92610294  0.42981060
   0.06973922  0.12512710  0.07320804
   0.92999553  0.87525569  0.92676123
   0.93015727  0.07338541  0.12495727
   0.06958395  0.92690464  0.87515217
   0.06958395  0.92690518  0.12484783
   0.93015781  0.07338541  0.87504327
   0.06975431  0.07333204  0.87507993
   0.93002248  0.92697150  0.12502089
   0.06975378  0.07333258  0.12492061
   0.93002248  0.92697150  0.87497911
   0.57303551  0.12440573  0.43021010
   0.42516269  0.87310884  0.56951062
   0.62485861  0.42992005  0.07332665
   0.37515595  0.56998345  0.92678873
   0.57303497  0.12440573  0.56979044
   0.42516269  0.87310884  0.43048992
   0.37497749  0.43038047  0.07323661
   0.62504785  0.56952895  0.92683995
   0.42673212  0.12501712  0.56979691
   0.57290127  0.87319240  0.42982031
   0.37515595  0.56998345  0.07321127
   0.62485915  0.42991951  0.92667335
   0.42673212  0.12501712  0.43020363
   0.57290181  0.87319240  0.57017969
   0.62504785  0.56952895  0.07316005
   0.37497749  0.43038047  0.92676393
   0.49752535  0.75981960  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
  18.54631000  2.31093000  0.00000000
  18.54261000 16.24508000  0.00000000
   9.27351000  9.27479000  2.30837000
   9.27352000  9.27478000 16.23974000
   6.97611000 18.54629000  9.27405000
  11.55965000 18.53208000  9.27405000
   6.96838000  9.27734000  0.00000000
  11.58075000  9.26809000  0.00000000
  18.54592000  0.00287000  2.30630000
  18.54592000  0.00287000 16.24181000
   9.27189000  2.30248000  9.27405000
   9.25784000 16.10176000  9.27405000
  14.32078000  2.00195000  5.04767000
   4.21993000 16.54633000 13.51105000
   4.21992000 16.54633000  5.03706000
  14.32080000  2.00196000 13.50041000
   4.22955000  2.00738000 13.50325000
  14.31336000 16.54233000  5.04543000
   4.22955000  2.00738000  5.04487000
  14.31337000 16.54232000 13.50267000
  11.27757000  5.03949000  5.05310000
   7.26473000 13.51324000 13.50470000
  14.31381000  5.04323000  2.01001000
   4.22478000 13.50143000 16.54612000
   7.26472000 13.51324000  5.04341000
  11.27757000  5.03948000 13.49502000
   4.23027000  5.04504000  2.00304000
  14.32307000 13.50365000 16.54417000
   7.26733000  5.04987000 13.50291000
  11.27474000 13.50161000  5.03537000
   4.22478000 13.50145000  2.00197000
  14.31383000  5.04324000 16.53808000
   7.26733000  5.04985000  5.04519000
  11.27474000 13.50161000 13.51274000
   4.23026000  5.04504000 16.54506000
  14.32308000 13.50365000  2.00394000
  10.28635000  6.84778000  4.07505000
   8.25391000 11.70291000 14.47259000
   8.25391000 11.70292000  4.07551000
  10.28636000  6.84778000 14.47305000
   8.25678000  6.84911000  4.07098000
  10.28974000 11.70413000 14.48198000
  10.28974000 11.70414000  4.06612000
   8.25680000  6.84909000 14.47714000
  13.34531000  1.00895000  6.85045000
   5.24864000 17.58103000 11.74983000
  16.11580000  4.07273000  1.01695000
   2.42093000 14.48016000 17.53806000
  13.34532000  1.00895000 11.69764000
   5.24863000 17.58103000  6.79827000
   2.42847000  4.07219000 17.53330000
  16.11820000 14.48089000  1.01585000
   5.19541000  1.02697000  6.85135000
  13.29426000 17.55555000 11.72990000
   2.42092000 14.48016000  1.01005000
  16.11582000  4.07275000 17.53114000
   5.19540000  1.02698000 11.69675000
  13.29427000 17.55554000  6.81821000
   2.42846000  4.07220000  1.01482000
  16.11820000 14.48088000 17.53225000
  16.12028000  1.01500000  4.06957000
   2.42705000 17.53390000 14.48189000
   2.42705000 17.53391000  4.06621000
  16.12028000  1.01500000 14.47854000
   2.42907000  1.01477000 14.48052000
  16.11791000 17.53475000  4.07240000
   2.42906000  1.01477000  4.06760000
  16.11791000 17.53475000 14.47570000
  10.28939000  4.06211000  6.84935000
   8.17742000 14.39596000 11.60248000
  13.34089000  6.83837000  1.01900000
   5.20742000 11.70682000 17.53623000
  10.28940000  4.06211000 11.69876000
   8.17742000 14.39596000  6.94563000
   5.20376000  6.84870000  1.01376000
  13.34606000 11.69620000 17.53632000
   8.25971000  4.07155000 11.70133000
  10.29770000 14.43343000  6.87132000
   5.20741000 11.70682000  1.01187000
  13.34090000  6.83837000 17.52910000
   8.25971000  4.07155000  6.84678000
  10.29771000 14.43342000 11.67677000
  13.34606000 11.69619000  1.01178000
   5.20373000  6.84872000 17.53432000
  10.16177000 13.80849000  9.27403000
  12.73604000  5.19343000  3.47200000
   5.80495000 13.35452000 15.08511000
   5.80495000 13.35452000  3.46299000
  12.73605000  5.19343000 15.07610000
   5.80804000  5.19848000  3.46466000
  12.74055000 13.34954000 15.08772000
   5.80804000  5.19848000 15.08344000
  12.74055000 13.34953000  3.46038000
  12.74015000  3.46114000  5.20165000
   5.79960000 15.08678000 13.35728000
  14.46854000  3.46408000  3.46940000
   4.07316000 15.08389000 15.08929000
   5.79960000 15.08678000  5.19083000
  12.74016000  3.46113000 13.34644000
   4.07834000  3.46674000 15.08348000
  14.46916000 15.08271000  3.46505000
   5.80713000  3.46999000  5.19718000
  12.73352000 15.08090000 13.35985000
   4.07316000 15.08389000  3.45882000
  14.46856000  3.46408000 15.07869000
   5.80713000  3.46999000 13.35092000
  12.73353000 15.08089000  5.18825000
   4.07834000  3.46674000  3.46463000
  14.46916000 15.08271000 15.08306000
  13.88782000  2.90506000  4.61762000
   4.65369000 15.64402000 13.94199000
   4.65368000 15.64402000  4.60611000
  13.88784000  2.90507000 13.93047000
   4.66056000  2.91075000 13.93455000
  13.88284000 15.64002000  4.61118000
   4.66057000  2.91075000  4.61356000
  13.88283000 15.64002000 13.93693000
  12.18063000  4.60916000  4.62041000
   6.36057000 13.93981000 13.93821000
  13.88373000  4.61136000  2.91353000
   4.65657000 13.93529000 15.64426000
   6.36057000 13.93981000  4.60989000
  12.18064000  4.60915000 13.92769000
   4.66110000  4.61436000  2.90683000
  13.88895000 13.93421000 15.64196000
   6.36488000  4.61712000 13.93442000
  12.17895000 13.93219000  4.60583000
   4.65657000 13.93529000  2.90385000
  13.88375000  4.61137000 15.63456000
   6.36489000  4.61712000  4.61368000
  12.17895000 13.93220000 13.94227000
   4.66110000  4.61436000 15.64128000
  13.88895000 13.93421000  2.90615000
  12.09897000  6.34678000  2.83397000
   6.44479000 12.20099000 15.72002000
   6.44479000 12.20100000  2.82808000
  12.09898000  6.34678000 15.71413000
   6.44471000  6.35214000  2.82763000
  12.10452000 12.19556000 15.72411000
  12.10452000 12.19555000  2.82399000
   6.44470000  6.35215000 15.72047000
  12.10331000  2.82109000  6.35470000
   6.43481000 15.71917000 12.20128000
  15.62197000  2.82926000  2.83010000
   2.91951000 15.72069000 15.72525000
  12.10331000  2.82109000 12.19340000
   6.43480000 15.71917000  6.34683000
   2.92494000  2.82922000 15.72090000
  15.62273000 15.72122000  2.83010000
   6.44351000  2.83367000  6.35236000
  12.08917000 15.71339000 12.20824000
   2.91950000 15.72069000  2.82286000
  15.62200000  2.82927000 15.71799000
   6.44351000  2.83367000 12.19575000
  12.08916000 15.71339000  6.33985000
   2.92494000  2.82923000  2.82721000
  15.62273000 15.72122000 15.71800000
  10.92135000  7.01192000  3.21433000
   7.62239000 11.53763000 15.33573000
   7.62239000 11.53764000  3.21237000
  10.92137000  7.01192000 15.33377000
   7.62251000  7.01534000  3.21026000
  10.92513000 11.53488000 15.34144000
  10.92513000 11.53488000  3.20666000
   7.62251000  7.01533000 15.33785000
  12.48321000  1.64143000  7.01641000
   6.08376000 16.92002000 11.56030000
  16.28384000  3.21246000  1.65148000
   2.25508000 15.33990000 16.90244000
  12.48322000  1.64144000 11.53169000
   6.08376000 16.92001000  6.98781000
   2.26132000  3.21192000 16.89861000
  16.28463000 15.34106000  1.65091000
   6.05957000  1.65671000  7.01616000
  12.45088000 16.90195000 11.55131000
   2.25508000 15.33991000  1.64567000
  16.28387000  3.21247000 16.89661000
   6.05957000  1.65671000 11.53194000
  12.45088000 16.90194000  6.99680000
   2.26132000  3.21192000  1.64950000
  16.28463000 15.34106000 16.89719000
  16.28609000  1.65125000  3.21020000
   2.25844000 16.89939000 15.34197000
   2.25844000 16.89940000  3.20613000
  16.28611000  1.65126000 15.33790000
   2.26170000  1.65084000 15.33981000
  16.28460000 16.90018000  3.21185000
   2.26169000  1.65084000  3.20830000
  16.28460000 16.90018000 15.33625000
  10.92349000  3.20120000  7.01549000
   7.58329000 15.29578000 11.51291000
  12.48088000  7.00710000  1.65388000
   6.06604000 11.53889000 16.89952000
  10.92349000  3.20120000 11.53262000
   7.58330000 15.29578000  7.03520000
   6.06351000  7.01536000  1.64930000
  12.48606000 11.53039000 16.90098000
   7.62379000  3.21213000 11.53454000
  10.92374000 15.30548000  7.00850000
   6.06603000 11.53889000  1.64858000
  12.48089000  7.00710000 16.89422000
   7.62379000  3.21213000  7.01357000
  10.92374000 15.30547000 11.53959000
  12.48606000 11.53039000  1.64712000
   6.06349000  7.01537000 16.89880000
  10.63029000  7.97738000  2.32051000
   7.91625000 10.57133000 16.22799000
   7.91625000 10.57135000  2.32011000
  10.63030000  7.97737000 16.22760000
   7.91431000  7.98248000  2.31902000
  10.63315000 10.56675000 16.23144000
  10.63315000 10.56675000  2.31665000
   7.91432000  7.98246000 16.22909000
  11.58752000  1.34668000  7.97998000
   6.96892000 17.19253000 10.57918000
  17.25157000  2.32175000  1.35855000
   1.28866000 16.23285000 17.19229000
  11.58752000  1.34668000 10.56813000
   6.96891000 17.19253000  7.96893000
   1.29354000  2.32086000 17.19024000
  17.24965000 16.23433000  1.35845000
   6.95333000  1.36108000  7.98055000
  11.56121000 17.17745000 10.57593000
   1.28865000 16.23285000  1.35582000
  17.25159000  2.32177000 17.18955000
   6.95333000  1.36108000 10.56756000
  11.56121000 17.17745000  7.97217000
   1.29353000  2.32087000  1.35787000
  17.24965000 16.23433000 17.18966000
  17.25265000  1.36116000  2.31772000
   1.29065000 17.19232000 16.23241000
   1.29065000 17.19233000  2.31569000
  17.25266000  1.36116000 16.23039000
   1.29381000  1.36017000 16.23107000
  17.25015000 17.19356000  2.31890000
   1.29380000  1.36018000  2.31704000
  17.25015000 17.19356000 16.22920000
  10.62872000  2.30749000  7.97958000
   7.88596000 16.19451000 10.56334000
  11.58994000  7.97420000  1.36007000
   6.95843000 10.57211000 17.19017000
  10.62871000  2.30749000 10.56853000
   7.88596000 16.19451000  7.98477000
   6.95512000  7.98274000  1.35840000
  11.59345000 10.56368000 17.19112000
   7.91507000  2.31883000 10.56865000
  10.62623000 16.19606000  7.97235000
   6.95843000 10.57211000  1.35793000
  11.58995000  7.97419000 17.18803000
   7.91507000  2.31883000  7.97946000
  10.62624000 16.19606000 10.57575000
  11.59345000 10.56368000  1.35698000
   6.95512000  7.98274000 17.18971000
   9.22815000 14.09321000  9.27405000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   85919

 maximum and minimum number of plane-waves per node :      8599     8585

 maximum number of plane-waves:     85919
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=    0

 NGX is ok and might be reduce to 138
 NGY is ok and might be reduce to 138
 NGZ is ok and might be reduce to 138

 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 on root node   181122. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41142. kBytes
   fftplans  :      13648. kBytes
   grid      :      46623. kBytes
   one-center:        404. kBytes
   wavefun   :      49305. kBytes
 
     INWAV:  cpu time    6.3663: real time    6.4316
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          684 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.096
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0186: real time    0.0187


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


    POTLOK:  cpu time    0.7564: real time    0.7590
    SETDIJ:  cpu time    0.0408: real time    0.0409
    TRIAL :  cpu time   12.8708: real time   12.9073
    CORREC:  cpu time    4.4750: real time    4.4901
    CHARGE:  cpu time    1.1266: real time    1.1303
    --------------------------------------------
      LOOP:  cpu time   19.2916: real time   19.3505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805796E+04  (-0.9795139E-08)
 number of electron     918.9999887 magnetization       0.9999997
 augmentation part       97.9249204 magnetization       0.5587064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       620.97097528
  Ewald energy   TEWEN  =     61728.95128104
  -Hartree energ DENC   =   -101828.33424049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3227.09036340
  PAW double counting   =     90762.93945534   -91745.70967776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9203.26025145
  atomic energy  EATOM  =     44631.55646909
  ---------------------------------------------------
  free energy    TOTEN  =     -1805.79562556 eV

  energy without entropy =    -1805.79562556  energy(sigma->0) =    -1805.79562556


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




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


    POTLOK:  cpu time    0.7473: real time    0.7495
    SETDIJ:  cpu time    0.0399: real time    0.0399
    TRIAL :  cpu time   12.9626: real time   13.0032
    CORREC:  cpu time    4.4347: real time    4.4507
    CHARGE:  cpu time    1.1319: real time    1.1361
    --------------------------------------------
      LOOP:  cpu time   19.3175: real time   19.3806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3332389E-08  (-0.7649428E-08)
 number of electron     918.9999887 magnetization       0.9999997
 augmentation part       97.9249268 magnetization       0.5587064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       620.97097528
  Ewald energy   TEWEN  =     61728.95128104
  -Hartree energ DENC   =   -101828.33375889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3227.09036081
  PAW double counting   =     90762.94703345   -91745.71724610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9203.26074023
  atomic energy  EATOM  =     44631.55646909
  ---------------------------------------------------
  free energy    TOTEN  =     -1805.79562555 eV

  energy without entropy =    -1805.79562555  energy(sigma->0) =    -1805.79562555


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


  average scaling for gradient   1.1036


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -93.5138       2 -93.5024       3 -93.4894       4 -93.4894       5 -93.6488
       6 -93.6792       7 -93.4861       8 -93.4991       9 -93.5088      10 -93.5088
      11 -93.5809      12 -94.7349      13 -39.9960      14 -39.9406      15 -39.9406
      16 -39.9960      17 -39.9830      18 -39.9903      19 -39.9829      20 -39.9903
      21 -39.9877      22 -39.8791      23 -39.9820      24 -39.9353      25 -39.8791
      26 -39.9876      27 -39.9727      28 -39.9742      29 -39.9778      30 -39.9472
      31 -39.9352      32 -39.9820      33 -39.9779      34 -39.9472      35 -39.9728
      36 -39.9741      37 -40.6448      38 -40.5924      39 -40.5924      40 -40.6447
      41 -40.6389      42 -40.6143      43 -40.6143      44 -40.6389      45 -40.7246
      46 -40.6504      47 -40.6585      48 -40.6350      49 -40.7246      50 -40.6503
      51 -40.6537      52 -40.6515      53 -40.7026      54 -40.7238      55 -40.6350
      56 -40.6584      57 -40.7025      58 -40.7238      59 -40.6537      60 -40.6514
      61 -40.6617      62 -40.6380      63 -40.6380      64 -40.6617      65 -40.6523
      66 -40.6568      67 -40.6523      68 -40.6569      69 -40.6986      70 -40.2803
      71 -40.6478      72 -40.6175      73 -40.6987      74 -40.2803      75 -40.6407
      76 -40.6433      77 -40.6905      78 -40.4755      79 -40.6175      80 -40.6478
      81 -40.6905      82 -40.4756      83 -40.6433      84 -40.6408      85 -41.0393
      86 -56.8437      87 -56.7817      88 -56.7817      89 -56.8437      90 -56.8315
      91 -56.8271      92 -56.8315      93 -56.8272      94 -56.8557      95 -56.7739
      96 -56.8443      97 -56.7890      98 -56.7739      99 -56.8557     100 -56.8352
     101 -56.8357     102 -56.8428     103 -56.8368     104 -56.7890     105 -56.8443
     106 -56.8428     107 -56.8368     108 -56.8352     109 -56.8356     110 -56.4115
     111 -56.3497     112 -56.3497     113 -56.4115     114 -56.3996     115 -56.4038
     116 -56.3997     117 -56.4038     118 -56.4098     119 -56.3278     120 -56.4034
     121 -56.3523     122 -56.3278     123 -56.4098     124 -56.3942     125 -56.3965
     126 -56.3973     127 -56.3840     128 -56.3523     129 -56.4034     130 -56.3973
     131 -56.3840     132 -56.3942     133 -56.3965     134 -56.6548     135 -56.6132
     136 -56.6132     137 -56.6548     138 -56.6438     139 -56.6393     140 -56.6393
     141 -56.6438     142 -56.7110     143 -56.6078     144 -56.6635     145 -56.6314
     146 -56.7110     147 -56.6078     148 -56.6576     149 -56.6555     150 -56.6951
     151 -56.7101     152 -56.6314     153 -56.6635     154 -56.6951     155 -56.7101
     156 -56.6576     157 -56.6555     158 -57.2176     159 -57.1793     160 -57.1793
     161 -57.2175     162 -57.2077     163 -57.1995     164 -57.1995     165 -57.2077
     166 -57.2911     167 -57.2238     168 -57.2295     169 -57.2008     170 -57.2911
     171 -57.2239     172 -57.2234     173 -57.2197     174 -57.2697     175 -57.3092
     176 -57.2008     177 -57.2295     178 -57.2697     179 -57.3092     180 -57.2234
     181 -57.2197     182 -57.2282     183 -57.2025     184 -57.2025     185 -57.2282
     186 -57.2232     187 -57.2238     188 -57.2232     189 -57.2238     190 -57.2764
     191 -57.0969     192 -57.2190     193 -57.1835     194 -57.2765     195 -57.0969
     196 -57.2090     197 -57.2094     198 -57.2657     199 -57.2268     200 -57.1835
     201 -57.2190     202 -57.2657     203 -57.2268     204 -57.2093     205 -57.2090
     206 -72.5274     207 -72.5029     208 -72.5029     209 -72.5274     210 -72.5224
     211 -72.5208     212 -72.5208     213 -72.5224     214 -72.6181     215 -72.5747
     216 -72.5437     217 -72.5241     218 -72.6181     219 -72.5747     220 -72.5395
     221 -72.5351     222 -72.5991     223 -72.6594     224 -72.5241     225 -72.5437
     226 -72.5991     227 -72.6594     228 -72.5395     229 -72.5350     230 -72.5427
     231 -72.5254     232 -72.5254     233 -72.5427     234 -72.5383     235 -72.5371
     236 -72.5383     237 -72.5371     238 -72.6046     239 -72.5859     240 -72.5300
     241 -72.5027     242 -72.6046     243 -72.5859     244 -72.5213     245 -72.5238
     246 -72.5922     247 -72.6729     248 -72.5027     249 -72.5300     250 -72.5922
     251 -72.6729     252 -72.5238     253 -72.5212     254 -76.6140
 
 
 
 E-fermi :  -2.4930     XC(G=0):  -4.1218     alpha+bet : -3.2028


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2229      1.00000
      2     -24.1485      1.00000
      3     -24.1360      1.00000
      4     -24.1175      1.00000
      5     -24.1171      1.00000
      6     -24.0625      1.00000
      7     -24.0623      1.00000
      8     -24.0513      1.00000
      9     -24.0439      1.00000
     10     -24.0429      1.00000
     11     -23.9865      1.00000
     12     -23.9692      1.00000
     13     -23.9674      1.00000
     14     -23.9100      1.00000
     15     -23.8862      1.00000
     16     -23.8670      1.00000
     17     -23.8546      1.00000
     18     -23.8486      1.00000
     19     -23.8324      1.00000
     20     -23.8313      1.00000
     21     -23.8141      1.00000
     22     -23.8114      1.00000
     23     -23.7963      1.00000
     24     -23.7764      1.00000
     25     -20.6115      1.00000
     26     -19.3230      1.00000
     27     -19.3151      1.00000
     28     -19.3123      1.00000
     29     -19.3088      1.00000
     30     -19.3060      1.00000
     31     -19.3026      1.00000
     32     -19.2617      1.00000
     33     -19.2555      1.00000
     34     -18.2811      1.00000
     35     -18.2368      1.00000
     36     -18.2191      1.00000
     37     -18.0712      1.00000
     38     -18.0667      1.00000
     39     -18.0270      1.00000
     40     -18.0162      1.00000
     41     -18.0022      1.00000
     42     -18.0020      1.00000
     43     -17.9988      1.00000
     44     -17.9837      1.00000
     45     -17.9825      1.00000
     46     -17.9306      1.00000
     47     -17.9272      1.00000
     48     -17.8988      1.00000
     49     -17.8924      1.00000
     50     -17.8853      1.00000
     51     -17.8759      1.00000
     52     -17.8627      1.00000
     53     -17.8573      1.00000
     54     -17.8544      1.00000
     55     -17.8459      1.00000
     56     -17.8411      1.00000
     57     -17.8099      1.00000
     58     -17.8047      1.00000
     59     -17.8004      1.00000
     60     -17.7922      1.00000
     61     -17.7888      1.00000
     62     -17.7835      1.00000
     63     -17.7799      1.00000
     64     -17.7757      1.00000
     65     -17.7716      1.00000
     66     -17.7566      1.00000
     67     -17.7368      1.00000
     68     -17.7284      1.00000
     69     -17.7125      1.00000
     70     -17.7114      1.00000
     71     -17.7014      1.00000
     72     -17.6707      1.00000
     73     -17.6550      1.00000
     74     -17.0519      1.00000
     75     -16.9149      1.00000
     76     -16.9080      1.00000
     77     -16.8981      1.00000
     78     -16.8053      1.00000
     79     -16.7934      1.00000
     80     -16.7890      1.00000
     81     -16.7166      1.00000
     82     -15.9719      1.00000
     83     -15.9532      1.00000
     84     -15.9180      1.00000
     85     -15.9032      1.00000
     86     -15.9014      1.00000
     87     -15.8271      1.00000
     88     -15.8240      1.00000
     89     -15.8164      1.00000
     90     -15.8053      1.00000
     91     -15.7944      1.00000
     92     -15.7911      1.00000
     93     -15.7499      1.00000
     94     -15.7450      1.00000
     95     -15.7211      1.00000
     96     -15.7108      1.00000
     97     -15.7047      1.00000
     98     -13.6871      1.00000
     99     -13.6746      1.00000
    100     -13.6276      1.00000
    101     -13.6154      1.00000
    102     -13.6133      1.00000
    103     -13.5579      1.00000
    104     -13.5515      1.00000
    105     -13.5396      1.00000
    106     -13.5229      1.00000
    107     -13.5221      1.00000
    108     -13.5160      1.00000
    109     -13.4690      1.00000
    110     -13.4611      1.00000
    111     -13.4477      1.00000
    112     -13.4152      1.00000
    113     -13.4051      1.00000
    114     -13.2540      1.00000
    115     -13.1048      1.00000
    116     -13.1022      1.00000
    117     -13.0863      1.00000
    118     -12.9228      1.00000
    119     -12.9089      1.00000
    120     -12.9022      1.00000
    121     -12.7241      1.00000
    122     -12.6128      1.00000
    123     -12.5854      1.00000
    124     -12.4965      1.00000
    125     -12.3887      1.00000
    126     -12.3833      1.00000
    127     -12.3654      1.00000
    128     -12.3125      1.00000
    129     -12.2989      1.00000
    130     -12.2840      1.00000
    131     -12.2609      1.00000
    132     -12.2414      1.00000
    133     -12.2313      1.00000
    134     -12.2167      1.00000
    135     -12.2104      1.00000
    136     -12.1973      1.00000
    137     -12.1353      1.00000
    138     -12.0701      1.00000
    139     -12.0683      1.00000
    140     -12.0664      1.00000
    141     -12.0626      1.00000
    142     -12.0497      1.00000
    143     -12.0467      1.00000
    144     -12.0423      1.00000
    145     -12.0348      1.00000
    146     -12.0119      1.00000
    147     -11.9568      1.00000
    148     -11.9397      1.00000
    149     -11.8158      1.00000
    150     -11.7945      1.00000
    151     -11.7850      1.00000
    152     -11.6697      1.00000
    153     -11.6610      1.00000
    154     -11.6358      1.00000
    155     -11.6334      1.00000
    156     -11.6181      1.00000
    157     -11.6142      1.00000
    158     -11.5989      1.00000
    159     -11.5851      1.00000
    160     -11.5701      1.00000
    161     -11.4266      1.00000
    162     -11.4196      1.00000
    163     -11.4175      1.00000
    164     -11.3861      1.00000
    165     -11.3664      1.00000
    166     -11.2613      1.00000
    167     -11.2470      1.00000
    168     -11.2378      1.00000
    169     -11.1868      1.00000
    170     -10.9861      1.00000
    171     -10.9596      1.00000
    172     -10.8116      1.00000
    173     -10.7940      1.00000
    174     -10.7863      1.00000
    175     -10.4923      1.00000
    176     -10.4836      1.00000
    177     -10.4640      1.00000
    178     -10.3823      1.00000
    179     -10.3731      1.00000
    180     -10.3583      1.00000
    181     -10.3260      1.00000
    182     -10.3043      1.00000
    183     -10.2995      1.00000
    184     -10.2274      1.00000
    185     -10.2007      1.00000
    186      -9.8868      1.00000
    187      -9.7473      1.00000
    188      -9.7438      1.00000
    189      -9.7325      1.00000
    190      -9.6615      1.00000
    191      -9.6599      1.00000
    192      -9.6449      1.00000
    193      -9.6184      1.00000
    194      -9.5215      1.00000
    195      -9.4244      1.00000
    196      -9.3767      1.00000
    197      -9.2662      1.00000
    198      -9.2456      1.00000
    199      -9.2399      1.00000
    200      -9.2211      1.00000
    201      -9.1888      1.00000
    202      -9.1609      1.00000
    203      -9.1275      1.00000
    204      -9.1215      1.00000
    205      -9.1075      1.00000
    206      -9.0953      1.00000
    207      -9.0935      1.00000
    208      -9.0821      1.00000
    209      -9.0638      1.00000
    210      -9.0567      1.00000
    211      -9.0454      1.00000
    212      -9.0316      1.00000
    213      -9.0255      1.00000
    214      -8.8956      1.00000
    215      -8.8836      1.00000
    216      -8.8812      1.00000
    217      -8.8811      1.00000
    218      -8.8575      1.00000
    219      -8.8376      1.00000
    220      -8.8096      1.00000
    221      -8.7973      1.00000
    222      -8.7920      1.00000
    223      -8.7434      1.00000
    224      -8.7350      1.00000
    225      -8.6695      1.00000
    226      -8.6530      1.00000
    227      -8.5147      1.00000
    228      -8.4770      1.00000
    229      -8.4685      1.00000
    230      -8.4414      1.00000
    231      -8.4246      1.00000
    232      -8.4165      1.00000
    233      -8.4095      1.00000
    234      -8.4013      1.00000
    235      -8.3869      1.00000
    236      -8.3696      1.00000
    237      -8.3586      1.00000
    238      -8.3487      1.00000
    239      -8.3202      1.00000
    240      -8.2999      1.00000
    241      -8.2527      1.00000
    242      -8.2411      1.00000
    243      -8.2247      1.00000
    244      -8.1754      1.00000
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    590       3.8822      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2188      1.00000
      2     -24.1470      1.00000
      3     -24.1360      1.00000
      4     -24.1171      1.00000
      5     -24.1160      1.00000
      6     -24.0626      1.00000
      7     -24.0623      1.00000
      8     -24.0495      1.00000
      9     -24.0439      1.00000
     10     -24.0429      1.00000
     11     -23.9865      1.00000
     12     -23.9674      1.00000
     13     -23.9649      1.00000
     14     -23.9096      1.00000
     15     -23.8854      1.00000
     16     -23.8670      1.00000
     17     -23.8527      1.00000
     18     -23.8486      1.00000
     19     -23.8324      1.00000
     20     -23.8313      1.00000
     21     -23.8141      1.00000
     22     -23.8114      1.00000
     23     -23.7963      1.00000
     24     -23.7764      1.00000
     25     -20.1102      1.00000
     26     -19.3229      1.00000
     27     -19.3151      1.00000
     28     -19.3121      1.00000
     29     -19.3088      1.00000
     30     -19.3058      1.00000
     31     -19.3026      1.00000
     32     -19.2614      1.00000
     33     -19.2551      1.00000
     34     -18.2766      1.00000
     35     -18.2368      1.00000
     36     -18.2191      1.00000
     37     -18.0705      1.00000
     38     -18.0647      1.00000
     39     -18.0229      1.00000
     40     -18.0162      1.00000
     41     -18.0022      1.00000
     42     -18.0020      1.00000
     43     -17.9987      1.00000
     44     -17.9837      1.00000
     45     -17.9825      1.00000
     46     -17.9293      1.00000
     47     -17.9264      1.00000
     48     -17.8987      1.00000
     49     -17.8921      1.00000
     50     -17.8847      1.00000
     51     -17.8759      1.00000
     52     -17.8627      1.00000
     53     -17.8573      1.00000
     54     -17.8540      1.00000
     55     -17.8458      1.00000
     56     -17.8410      1.00000
     57     -17.8097      1.00000
     58     -17.8045      1.00000
     59     -17.7999      1.00000
     60     -17.7921      1.00000
     61     -17.7883      1.00000
     62     -17.7834      1.00000
     63     -17.7798      1.00000
     64     -17.7749      1.00000
     65     -17.7714      1.00000
     66     -17.7564      1.00000
     67     -17.7362      1.00000
     68     -17.7283      1.00000
     69     -17.7123      1.00000
     70     -17.7107      1.00000
     71     -17.7011      1.00000
     72     -17.6707      1.00000
     73     -17.6549      1.00000
     74     -17.0512      1.00000
     75     -16.9142      1.00000
     76     -16.9076      1.00000
     77     -16.8975      1.00000
     78     -16.8048      1.00000
     79     -16.7928      1.00000
     80     -16.7886      1.00000
     81     -16.7159      1.00000
     82     -15.9712      1.00000
     83     -15.9531      1.00000
     84     -15.9172      1.00000
     85     -15.9025      1.00000
     86     -15.9013      1.00000
     87     -15.8269      1.00000
     88     -15.8234      1.00000
     89     -15.8158      1.00000
     90     -15.8049      1.00000
     91     -15.7941      1.00000
     92     -15.7906      1.00000
     93     -15.7496      1.00000
     94     -15.7447      1.00000
     95     -15.7210      1.00000
     96     -15.7106      1.00000
     97     -15.7034      1.00000
     98     -13.6865      1.00000
     99     -13.6745      1.00000
    100     -13.6270      1.00000
    101     -13.6153      1.00000
    102     -13.6124      1.00000
    103     -13.5575      1.00000
    104     -13.5514      1.00000
    105     -13.5394      1.00000
    106     -13.5219      1.00000
    107     -13.5219      1.00000
    108     -13.5156      1.00000
    109     -13.4685      1.00000
    110     -13.4609      1.00000
    111     -13.4476      1.00000
    112     -13.4145      1.00000
    113     -13.4046      1.00000
    114     -13.2534      1.00000
    115     -13.1042      1.00000
    116     -13.1017      1.00000
    117     -13.0855      1.00000
    118     -12.9223      1.00000
    119     -12.9083      1.00000
    120     -12.9016      1.00000
    121     -12.7236      1.00000
    122     -12.6107      1.00000
    123     -12.5852      1.00000
    124     -12.4958      1.00000
    125     -12.3886      1.00000
    126     -12.3832      1.00000
    127     -12.3645      1.00000
    128     -12.3098      1.00000
    129     -12.2985      1.00000
    130     -12.2840      1.00000
    131     -12.2594      1.00000
    132     -12.2409      1.00000
    133     -12.2312      1.00000
    134     -12.2164      1.00000
    135     -12.2101      1.00000
    136     -12.1967      1.00000
    137     -12.1327      1.00000
    138     -12.0696      1.00000
    139     -12.0679      1.00000
    140     -12.0663      1.00000
    141     -12.0612      1.00000
    142     -12.0493      1.00000
    143     -12.0466      1.00000
    144     -12.0422      1.00000
    145     -12.0344      1.00000
    146     -12.0105      1.00000
    147     -11.9562      1.00000
    148     -11.9389      1.00000
    149     -11.8115      1.00000
    150     -11.7941      1.00000
    151     -11.7849      1.00000
    152     -11.6692      1.00000
    153     -11.6602      1.00000
    154     -11.6336      1.00000
    155     -11.6333      1.00000
    156     -11.6173      1.00000
    157     -11.6141      1.00000
    158     -11.5988      1.00000
    159     -11.5848      1.00000
    160     -11.5697      1.00000
    161     -11.4262      1.00000
    162     -11.4196      1.00000
    163     -11.4172      1.00000
    164     -11.3834      1.00000
    165     -11.3660      1.00000
    166     -11.2609      1.00000
    167     -11.2469      1.00000
    168     -11.2378      1.00000
    169     -11.1852      1.00000
    170     -10.9837      1.00000
    171     -10.9594      1.00000
    172     -10.8087      1.00000
    173     -10.7918      1.00000
    174     -10.7862      1.00000
    175     -10.4913      1.00000
    176     -10.4833      1.00000
    177     -10.4634      1.00000
    178     -10.3808      1.00000
    179     -10.3722      1.00000
    180     -10.3580      1.00000
    181     -10.3241      1.00000
    182     -10.3033      1.00000
    183     -10.2995      1.00000
    184     -10.2205      1.00000
    185     -10.2001      1.00000
    186      -9.8859      1.00000
    187      -9.7466      1.00000
    188      -9.7435      1.00000
    189      -9.7317      1.00000
    190      -9.6611      1.00000
    191      -9.6591      1.00000
    192      -9.6444      1.00000
    193      -9.6158      1.00000
    194      -9.5175      1.00000
    195      -9.4207      1.00000
    196      -9.3766      1.00000
    197      -9.2629      1.00000
    198      -9.2439      1.00000
    199      -9.2397      1.00000
    200      -9.2202      1.00000
    201      -9.1852      1.00000
    202      -9.1568      1.00000
    203      -9.1275      1.00000
    204      -9.1209      1.00000
    205      -9.1068      1.00000
    206      -9.0949      1.00000
    207      -9.0935      1.00000
    208      -9.0814      1.00000
    209      -9.0634      1.00000
    210      -9.0561      1.00000
    211      -9.0445      1.00000
    212      -9.0316      1.00000
    213      -9.0234      1.00000
    214      -8.8953      1.00000
    215      -8.8835      1.00000
    216      -8.8803      1.00000
    217      -8.8787      1.00000
    218      -8.8541      1.00000
    219      -8.8360      1.00000
    220      -8.8096      1.00000
    221      -8.7920      1.00000
    222      -8.7868      1.00000
    223      -8.7434      1.00000
    224      -8.7319      1.00000
    225      -8.6695      1.00000
    226      -8.6528      1.00000
    227      -8.5111      1.00000
    228      -8.4745      1.00000
    229      -8.4534      1.00000
    230      -8.4413      1.00000
    231      -8.4244      1.00000
    232      -8.4163      1.00000
    233      -8.4093      1.00000
    234      -8.4012      1.00000
    235      -8.3827      1.00000
    236      -8.3674      1.00000
    237      -8.3583      1.00000
    238      -8.3171      1.00000
    239      -8.2985      1.00000
    240      -8.2979      1.00000
    241      -8.2513      1.00000
    242      -8.2394      1.00000
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    249      -8.1240      1.00000
    250      -8.0954      1.00000
    251      -8.0917      1.00000
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    256      -8.0410      1.00000
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    305      -6.9826      1.00000
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    460      -1.9110      0.00000
    461      -1.3171      0.00000
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    465      -0.7755      0.00000
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    490       1.0387      0.00000
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    492       1.1086      0.00000
    493       1.1985      0.00000
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    500       1.3500      0.00000
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    520       1.7543      0.00000
    521       1.7575      0.00000
    522       1.7641      0.00000
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    588       3.8249      0.00000
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    590       3.8803      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
 -8.257  -0.000  -0.000   0.000  -0.000  -8.612  -0.000  -0.000
 -0.000  -8.268   0.000   0.000  -0.000  -0.000  -8.624   0.000
 -0.000   0.000  -8.703  -0.000   0.352  -0.000   0.000  -9.039
  0.000   0.000  -0.000  -9.198  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.352  -0.000  -8.271  -0.000  -0.000   0.336
 -8.612  -0.000  -0.000   0.000  -0.000  -8.910  -0.000  -0.000
 -0.000  -8.624   0.000   0.000  -0.000  -0.000  -8.921   0.000
 -0.000   0.000  -9.039  -0.000   0.336  -0.000   0.000  -9.317
  0.000   0.000  -0.000  -9.510  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.336  -0.000  -8.626  -0.000  -0.000   0.321
 -0.000  -0.000   0.063   0.000   0.105  -0.000  -0.000   0.061
 -0.000  -0.000   0.109   0.000   0.183  -0.000  -0.000   0.106
 -0.000  -0.000  -0.001  -0.000   0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000
  0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.000  -0.001  -0.000   0.001  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -8.257  -0.000  -0.000   0.000  -0.000  -8.612  -0.000  -0.000
 -0.000  -8.268   0.000   0.000  -0.000  -0.000  -8.624   0.000
 -0.000   0.000  -8.703  -0.000   0.352  -0.000   0.000  -9.039
  0.000   0.000  -0.000  -9.198  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.352  -0.000  -8.271  -0.000  -0.000   0.336
 -8.612  -0.000  -0.000   0.000  -0.000  -8.910  -0.000  -0.000
 -0.000  -8.624   0.000   0.000  -0.000  -0.000  -8.921   0.000
 -0.000   0.000  -9.039  -0.000   0.336  -0.000   0.000  -9.317
  0.000   0.000  -0.000  -9.510  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.336  -0.000  -8.626  -0.000  -0.000   0.321
 -0.000  -0.000   0.063   0.000   0.105  -0.000  -0.000   0.061
 -0.000  -0.000   0.109   0.000   0.183  -0.000  -0.000   0.106
 -0.000  -0.000  -0.001  -0.000   0.001  -0.000  -0.000  -0.001
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000
  0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.000  -0.001  -0.000   0.001  -0.000  -0.000  -0.001
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000
  0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.376   0.000  -0.000   0.000  -0.002  -1.064  -0.000   0.000   0.000   0.002   0.002  -0.000  -0.000  -0.000   0.011  -0.000
  0.000   3.517  -0.000   0.001  -0.000  -0.000  -1.201   0.000   0.001   0.000   0.000  -0.000   0.000  -0.053  -0.000  -0.000
 -0.000  -0.000   4.948   0.000   0.089   0.000   0.000  -2.728  -0.000  -0.329  -1.677   0.252  -0.142   0.000   0.001   0.003
  0.000   0.001   0.000   3.118   0.000   0.000   0.001  -0.000  -4.417  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000
 -0.002  -0.000   0.089   0.000   4.863   0.002   0.000  -0.318  -0.000  -2.792  -2.448   0.344   0.042   0.000  -0.001   0.002
 -1.064  -0.000   0.000   0.000   0.002   0.735   0.000  -0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.005  -0.000
 -0.000  -1.201   0.000   0.001   0.000   0.000   0.873  -0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.048   0.000   0.000
  0.000   0.000  -2.728  -0.000  -0.318  -0.001  -0.000   2.447   0.000   0.524   1.628  -0.315   0.122  -0.000  -0.001  -0.007
  0.000   0.001  -0.000  -4.417  -0.000  -0.000  -0.002   0.000   6.690   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.002   0.000  -0.329  -0.000  -2.792  -0.002  -0.000   0.524   0.000   2.638   2.370  -0.447  -0.035  -0.000   0.001   0.000
  0.002   0.000  -1.677  -0.000  -2.448  -0.002  -0.000   1.628   0.000   2.370   2.866  -0.551   0.009  -0.000   0.000  -0.001
 -0.000  -0.000   0.252   0.000   0.344   0.000   0.000  -0.315  -0.000  -0.447  -0.551   0.133  -0.001   0.000  -0.000   0.000
 -0.000   0.000  -0.142  -0.000   0.042   0.000  -0.000   0.122   0.000  -0.035   0.009  -0.001   0.054  -0.000  -0.000  -0.009
 -0.000  -0.053   0.000   0.001   0.000   0.000   0.048  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.656   0.000   0.000
  0.011  -0.000   0.001   0.000  -0.001  -0.005   0.000  -0.001  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.619   0.000
 -0.000  -0.000   0.003   0.000   0.002  -0.000   0.000  -0.007  -0.000   0.000  -0.001   0.000  -0.009   0.000   0.000   0.002
  0.000  -0.002  -0.000  -0.000  -0.000  -0.000  -0.003   0.000   0.000   0.000   0.000  -0.000   0.000  -0.106  -0.000  -0.000
  0.005   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.098  -0.000
 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   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -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        0.510   0.636   8.394   9.540
  2        0.511   0.640   8.396   9.547
  3        0.510   0.637   8.395   9.542
  4        0.510   0.637   8.395   9.542
  5        0.507   0.632   8.385   9.524
  6        0.507   0.633   8.388   9.527
  7        0.510   0.637   8.395   9.541
  8        0.510   0.636   8.394   9.540
  9        0.510   0.638   8.395   9.543
 10        0.510   0.638   8.395   9.543
 11        0.511   0.639   8.396   9.546
 12        0.494   0.715   8.243   9.451
 13        0.651   0.045   0.000   0.697
 14        0.651   0.045   0.000   0.697
 15        0.651   0.045   0.000   0.697
 16        0.651   0.045   0.000   0.697
 17        0.651   0.046   0.000   0.697
 18        0.651   0.045   0.000   0.697
 19        0.651   0.046   0.000   0.697
 20        0.651   0.045   0.000   0.697
 21        0.651   0.046   0.000   0.697
 22        0.651   0.046   0.000   0.696
 23        0.651   0.046   0.000   0.697
 24        0.651   0.045   0.000   0.697
 25        0.651   0.046   0.000   0.696
 26        0.651   0.046   0.000   0.697
 27        0.651   0.046   0.000   0.697
 28        0.651   0.046   0.000   0.697
 29        0.651   0.046   0.000   0.697
 30        0.651   0.046   0.000   0.696
 31        0.651   0.045   0.000   0.697
 32        0.651   0.046   0.000   0.697
 33        0.651   0.046   0.000   0.697
 34        0.651   0.046   0.000   0.696
 35        0.651   0.046   0.000   0.697
 36        0.651   0.046   0.000   0.697
 37        0.648   0.048   0.000   0.696
 38        0.647   0.048   0.000   0.696
 39        0.647   0.048   0.000   0.696
 40        0.648   0.048   0.000   0.696
 41        0.648   0.048   0.000   0.696
 42        0.648   0.048   0.000   0.696
 43        0.648   0.048   0.000   0.696
 44        0.648   0.048   0.000   0.696
 45        0.648   0.048   0.000   0.696
 46        0.649   0.048   0.000   0.697
 47        0.648   0.048   0.000   0.696
 48        0.648   0.048   0.000   0.696
 49        0.648   0.048   0.000   0.696
 50        0.648   0.048   0.000   0.697
 51        0.648   0.048   0.000   0.696
 52        0.648   0.048   0.000   0.696
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.697
 55        0.648   0.048   0.000   0.696
 56        0.648   0.048   0.000   0.696
 57        0.648   0.048   0.000   0.696
 58        0.648   0.048   0.000   0.697
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.696
 61        0.648   0.048   0.000   0.696
 62        0.648   0.048   0.000   0.696
 63        0.648   0.048   0.000   0.696
 64        0.648   0.048   0.000   0.696
 65        0.648   0.048   0.000   0.696
 66        0.648   0.048   0.000   0.696
 67        0.648   0.048   0.000   0.696
 68        0.648   0.048   0.000   0.696
 69        0.648   0.048   0.000   0.696
 70        0.641   0.049   0.000   0.690
 71        0.648   0.048   0.000   0.696
 72        0.648   0.048   0.000   0.696
 73        0.648   0.048   0.000   0.696
 74        0.641   0.049   0.000   0.690
 75        0.648   0.048   0.000   0.696
 76        0.648   0.048   0.000   0.696
 77        0.648   0.048   0.000   0.696
 78        0.642   0.049   0.000   0.691
 79        0.648   0.048   0.000   0.696
 80        0.648   0.048   0.000   0.696
 81        0.648   0.048   0.000   0.696
 82        0.642   0.049   0.000   0.691
 83        0.648   0.048   0.000   0.696
 84        0.648   0.048   0.000   0.696
 85        0.633   0.118   0.000   0.751
 86        0.860   1.769   0.000   2.628
 87        0.860   1.769   0.000   2.629
 88        0.860   1.769   0.000   2.629
 89        0.860   1.769   0.000   2.628
 90        0.860   1.769   0.000   2.629
 91        0.860   1.770   0.000   2.630
 92        0.860   1.769   0.000   2.629
 93        0.860   1.770   0.000   2.630
 94        0.859   1.769   0.000   2.628
 95        0.860   1.771   0.000   2.631
 96        0.860   1.769   0.000   2.629
 97        0.860   1.770   0.000   2.630
 98        0.860   1.771   0.000   2.631
 99        0.859   1.769   0.000   2.628
100        0.860   1.769   0.000   2.629
101        0.860   1.769   0.000   2.629
102        0.860   1.769   0.000   2.629
103        0.860   1.771   0.000   2.631
104        0.860   1.770   0.000   2.630
105        0.860   1.769   0.000   2.629
106        0.860   1.769   0.000   2.629
107        0.860   1.771   0.000   2.631
108        0.860   1.769   0.000   2.629
109        0.860   1.769   0.000   2.629
110        0.864   1.779   0.000   2.644
111        0.865   1.780   0.000   2.645
112        0.865   1.780   0.000   2.645
113        0.864   1.779   0.000   2.644
114        0.864   1.779   0.000   2.644
115        0.864   1.780   0.000   2.644
116        0.864   1.779   0.000   2.644
117        0.864   1.780   0.000   2.644
118        0.864   1.779   0.000   2.643
119        0.865   1.780   0.000   2.644
120        0.865   1.779   0.000   2.644
121        0.864   1.779   0.000   2.643
122        0.865   1.780   0.000   2.644
123        0.864   1.779   0.000   2.643
124        0.864   1.779   0.000   2.644
125        0.864   1.779   0.000   2.644
126        0.864   1.779   0.000   2.644
127        0.865   1.780   0.000   2.645
128        0.864   1.779   0.000   2.643
129        0.865   1.779   0.000   2.644
130        0.864   1.779   0.000   2.644
131        0.865   1.780   0.000   2.645
132        0.864   1.779   0.000   2.644
133        0.864   1.779   0.000   2.644
134        0.859   1.796   0.000   2.655
135        0.859   1.796   0.000   2.655
136        0.859   1.796   0.000   2.655
137        0.859   1.796   0.000   2.655
138        0.859   1.797   0.000   2.656
139        0.859   1.797   0.000   2.656
140        0.859   1.797   0.000   2.656
141        0.859   1.797   0.000   2.656
142        0.859   1.796   0.000   2.655
143        0.859   1.797   0.000   2.656
144        0.859   1.797   0.000   2.656
145        0.859   1.797   0.000   2.656
146        0.859   1.796   0.000   2.655
147        0.859   1.797   0.000   2.656
148        0.859   1.796   0.000   2.655
149        0.859   1.797   0.000   2.656
150        0.859   1.796   0.000   2.655
151        0.860   1.796   0.000   2.656
152        0.859   1.797   0.000   2.656
153        0.859   1.797   0.000   2.656
154        0.859   1.796   0.000   2.655
155        0.860   1.796   0.000   2.656
156        0.859   1.796   0.000   2.655
157        0.859   1.797   0.000   2.656
158        0.865   1.777   0.000   2.642
159        0.865   1.777   0.000   2.641
160        0.865   1.777   0.000   2.641
161        0.865   1.777   0.000   2.642
162        0.865   1.778   0.000   2.642
163        0.865   1.777   0.000   2.642
164        0.865   1.777   0.000   2.642
165        0.865   1.778   0.000   2.642
166        0.865   1.777   0.000   2.641
167        0.864   1.774   0.000   2.639
168        0.865   1.777   0.000   2.642
169        0.865   1.778   0.000   2.643
170        0.865   1.777   0.000   2.641
171        0.864   1.774   0.000   2.639
172        0.865   1.777   0.000   2.642
173        0.865   1.778   0.000   2.643
174        0.865   1.777   0.000   2.642
175        0.865   1.775   0.000   2.640
176        0.865   1.778   0.000   2.643
177        0.865   1.777   0.000   2.642
178        0.865   1.777   0.000   2.642
179        0.865   1.775   0.000   2.640
180        0.865   1.777   0.000   2.642
181        0.865   1.778   0.000   2.643
182        0.865   1.778   0.000   2.642
183        0.865   1.778   0.000   2.642
184        0.865   1.778   0.000   2.642
185        0.865   1.778   0.000   2.642
186        0.865   1.777   0.000   2.642
187        0.865   1.777   0.000   2.642
188        0.865   1.777   0.000   2.642
189        0.865   1.777   0.000   2.642
190        0.865   1.777   0.000   2.642
191        0.868   1.778   0.000   2.646
192        0.865   1.777   0.000   2.642
193        0.865   1.777   0.000   2.642
194        0.865   1.777   0.000   2.642
195        0.868   1.778   0.000   2.646
196        0.865   1.777   0.000   2.642
197        0.865   1.777   0.000   2.642
198        0.865   1.777   0.000   2.642
199        0.867   1.777   0.000   2.644
200        0.865   1.777   0.000   2.642
201        0.865   1.777   0.000   2.642
202        0.865   1.777   0.000   2.642
203        0.867   1.777   0.000   2.644
204        0.865   1.777   0.000   2.642
205        0.865   1.777   0.000   2.642
206        1.233   2.631   0.000   3.865
207        1.233   2.632   0.000   3.865
208        1.233   2.632   0.000   3.865
209        1.233   2.631   0.000   3.865
210        1.233   2.632   0.000   3.866
211        1.233   2.632   0.000   3.866
212        1.233   2.632   0.000   3.866
213        1.233   2.632   0.000   3.866
214        1.233   2.632   0.000   3.865
215        1.232   2.633   0.000   3.865
216        1.233   2.632   0.000   3.865
217        1.233   2.633   0.000   3.866
218        1.233   2.632   0.000   3.865
219        1.232   2.633   0.000   3.865
220        1.233   2.632   0.000   3.865
221        1.234   2.632   0.000   3.866
222        1.233   2.632   0.000   3.865
223        1.232   2.633   0.000   3.865
224        1.233   2.633   0.000   3.866
225        1.233   2.632   0.000   3.865
226        1.233   2.632   0.000   3.865
227        1.232   2.633   0.000   3.865
228        1.233   2.632   0.000   3.865
229        1.234   2.632   0.000   3.866
230        1.233   2.632   0.000   3.866
231        1.233   2.633   0.000   3.866
232        1.233   2.633   0.000   3.866
233        1.233   2.632   0.000   3.866
234        1.233   2.632   0.000   3.865
235        1.233   2.632   0.000   3.865
236        1.233   2.632   0.000   3.865
237        1.233   2.632   0.000   3.865
238        1.233   2.633   0.000   3.866
239        1.233   2.637   0.000   3.871
240        1.233   2.632   0.000   3.865
241        1.233   2.632   0.000   3.865
242        1.233   2.633   0.000   3.866
243        1.233   2.637   0.000   3.871
244        1.233   2.632   0.000   3.865
245        1.233   2.632   0.000   3.865
246        1.233   2.633   0.000   3.866
247        1.234   2.633   0.000   3.867
248        1.233   2.632   0.000   3.865
249        1.233   2.632   0.000   3.865
250        1.233   2.633   0.000   3.866
251        1.234   2.633   0.000   3.867
252        1.233   2.632   0.000   3.865
253        1.233   2.632   0.000   3.865
254        1.575   3.440   0.000   5.016
------------------------------------------------
tot      217.727 354.636 100.570 672.933
 


 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        0.001   0.000   0.024   0.025
  6        0.001   0.000   0.020   0.021
  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        0.006   0.032   0.489   0.527
 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       -0.005   0.004   0.000  -0.001
 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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.002   0.000   0.002
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   0.002   0.000   0.002
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  -0.002   0.000  -0.002
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  -0.002   0.000  -0.002
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  -0.001   0.000  -0.001
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000   0.000
203       -0.000  -0.001   0.000  -0.001
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        0.001   0.003   0.000   0.004
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        0.001   0.003   0.000   0.004
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        0.001   0.002   0.000   0.003
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        0.001   0.002   0.000   0.003
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  -0.002   0.000  -0.001
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  -0.002   0.000  -0.001
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        0.001   0.002   0.000   0.003
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        0.001   0.002   0.000   0.003
252       -0.000  -0.000   0.000  -0.000
253        0.000   0.000   0.000   0.000
254        0.006   0.283   0.000   0.289
------------------------------------------------
tot        0.015   0.331   0.532   0.879
 
    FORLOC:  cpu time    0.2449: real time    0.2459
    FORNL :  cpu time   16.1369: real time   16.1673
    STRESS:  cpu time   20.1231: real time   20.1655
    FORCOR:  cpu time    0.8456: real time    0.8469
    OFIELD:  cpu time    0.0022: real time    0.0023

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -16.45522

 E6    (eV) :   -11.4935
 E8    (eV) :    -4.9617
 % E8        : 30.15
    FORVDW:  cpu time    3.0844: real time    3.0909

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   620.97098   620.97098   620.97098
  Ewald   18775.26960 21390.17207 21563.16234   -32.82193     0.01985    -0.00542
  Hartree 32233.01654 34629.66871 34965.64830    -7.85820     0.00661    -0.00828
  E(xc)   -3749.03245 -3748.06757 -3748.93068    -0.12895     0.00006     0.00000
  Local  -62687.54928-67684.88995-68228.17557    34.30444    -0.02405     0.01370
  n-local -1351.20294 -1350.13383 -1351.06958     0.35853    -0.00009     0.00027
  augment  2129.16524  2121.09695  2132.92911     0.56482     0.00008    -0.00001
  Kinetic 14036.30827 14027.18602 14052.19553     5.70308    -0.00149    -0.00037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.51096    -7.47220    -7.53322     0.00474     0.00002     0.00001
  -------------------------------------------------------------------------------------
  Total      -0.56500    -1.46882    -0.80279     0.12652     0.00099    -0.00010
  in kB      -0.14186    -0.36879    -0.20157     0.03177     0.00025    -0.00002
  external pressure =       -0.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6381.14
      direct lattice vectors                 reciprocal lattice vectors
    18.548100000  0.000000000  0.000000000     0.053913878  0.000000000  0.000000000
     0.000000000 18.548100000  0.000000000     0.000000000  0.053913878  0.000000000
     0.000000000  0.000000000 18.548100000     0.000000000  0.000000000  0.053913878

  length of vectors
    18.548100000 18.548100000 18.548100000     0.053913878  0.053913878  0.053913878


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.501E+00 -.555E+03 -.430E-02   -.495E+00 0.555E+03 0.438E-02   -.501E-02 -.476E-01 0.927E-04
   0.191E+01 0.550E+03 0.655E-04   -.190E+01 -.550E+03 -.391E-04   -.171E-01 0.375E-01 0.134E-03
   -.356E+00 0.654E+01 -.546E+03   0.334E+00 -.651E+01 0.546E+03   0.210E-01 -.317E-01 -.425E-01
   -.356E+00 0.654E+01 0.546E+03   0.334E+00 -.651E+01 -.546E+03   0.213E-01 -.323E-01 0.424E-01
   0.558E+03 -.252E+02 -.996E-03   -.558E+03 0.251E+02 0.103E-02   -.404E-01 0.356E-01 0.163E-03
   -.557E+03 -.236E+02 -.631E-03   0.557E+03 0.237E+02 0.693E-03   0.441E-01 -.831E-01 0.124E-04
   0.554E+03 0.421E+01 -.536E-03   -.554E+03 -.417E+01 0.571E-03   0.380E-01 -.345E-01 0.425E-04
   -.555E+03 0.697E+01 0.116E-02   0.555E+03 -.697E+01 -.119E-02   -.429E-01 -.405E-02 -.703E-05
   0.763E-01 -.324E+01 -.551E+03   -.586E-01 0.323E+01 0.551E+03   -.170E-01 0.156E-01 -.430E-01
   0.755E-01 -.324E+01 0.551E+03   -.579E-01 0.322E+01 -.551E+03   -.168E-01 0.154E-01 0.429E-01
   -.143E+01 -.564E+03 0.858E-04   0.140E+01 0.564E+03 -.669E-04   0.228E-01 -.340E-01 0.166E-03
   0.943E+00 0.362E+03 -.234E-02   -.123E+01 -.367E+03 0.240E-02   0.294E+00 0.473E+01 0.903E-04
   -.456E+02 0.361E+02 -.448E+02   0.479E+02 -.408E+02 0.471E+02   -.226E+01 0.471E+01 -.224E+01
   0.462E+02 -.372E+02 0.445E+02   -.485E+02 0.419E+02 -.467E+02   0.226E+01 -.470E+01 0.225E+01
   0.462E+02 -.372E+02 -.445E+02   -.485E+02 0.419E+02 0.467E+02   0.226E+01 -.470E+01 -.225E+01
   -.456E+02 0.361E+02 0.448E+02   0.479E+02 -.408E+02 -.471E+02   -.226E+01 0.471E+01 0.224E+01
   0.456E+02 0.361E+02 0.447E+02   -.478E+02 -.408E+02 -.469E+02   0.225E+01 0.471E+01 0.225E+01
   -.463E+02 -.372E+02 -.444E+02   0.485E+02 0.419E+02 0.467E+02   -.225E+01 -.470E+01 -.226E+01
   0.456E+02 0.361E+02 -.447E+02   -.478E+02 -.408E+02 0.469E+02   0.225E+01 0.471E+01 -.225E+01
   -.463E+02 -.372E+02 0.444E+02   0.485E+02 0.419E+02 -.467E+02   -.225E+01 -.470E+01 0.226E+01
   0.363E+02 -.451E+02 -.447E+02   -.410E+02 0.473E+02 0.469E+02   0.471E+01 -.225E+01 -.225E+01
   -.348E+02 0.453E+02 0.407E+02   0.396E+02 -.475E+02 -.430E+02   -.473E+01 0.223E+01 0.228E+01
   -.452E+02 -.450E+02 0.367E+02   0.475E+02 0.473E+02 -.414E+02   -.224E+01 -.225E+01 0.471E+01
   0.458E+02 0.454E+02 -.370E+02   -.480E+02 -.476E+02 0.417E+02   0.225E+01 0.226E+01 -.470E+01
   -.348E+02 0.453E+02 -.407E+02   0.396E+02 -.475E+02 0.430E+02   -.473E+01 0.223E+01 -.228E+01
   0.363E+02 -.451E+02 0.447E+02   -.410E+02 0.473E+02 -.469E+02   0.471E+01 -.225E+01 0.225E+01
   0.452E+02 -.450E+02 0.368E+02   -.475E+02 0.472E+02 -.415E+02   0.225E+01 -.225E+01 0.471E+01
   -.458E+02 0.453E+02 -.370E+02   0.481E+02 -.475E+02 0.417E+02   -.226E+01 0.225E+01 -.471E+01
   -.363E+02 -.450E+02 0.448E+02   0.410E+02 0.472E+02 -.471E+02   -.471E+01 -.226E+01 0.225E+01
   0.348E+02 0.453E+02 -.408E+02   -.395E+02 -.476E+02 0.431E+02   0.473E+01 0.225E+01 -.225E+01
   0.458E+02 0.454E+02 0.370E+02   -.480E+02 -.476E+02 -.417E+02   0.225E+01 0.226E+01 0.470E+01
   -.452E+02 -.450E+02 -.367E+02   0.475E+02 0.473E+02 0.414E+02   -.224E+01 -.225E+01 -.471E+01
   -.363E+02 -.450E+02 -.448E+02   0.410E+02 0.472E+02 0.471E+02   -.471E+01 -.226E+01 -.225E+01
   0.348E+02 0.453E+02 0.408E+02   -.395E+02 -.476E+02 -.431E+02   0.473E+01 0.225E+01 0.225E+01
   0.452E+02 -.450E+02 -.368E+02   -.475E+02 0.472E+02 0.415E+02   0.225E+01 -.225E+01 -.471E+01
   -.458E+02 0.453E+02 0.370E+02   0.481E+02 -.475E+02 -.417E+02   -.226E+01 0.225E+01 0.471E+01
   0.187E+02 0.141E+02 -.103E+03   -.221E+02 -.150E+02 0.108E+03   0.343E+01 0.919E+00 -.474E+01
   -.182E+02 -.123E+02 0.101E+03   0.216E+02 0.132E+02 -.106E+03   -.341E+01 -.929E+00 0.476E+01
   -.182E+02 -.123E+02 -.101E+03   0.216E+02 0.132E+02 0.106E+03   -.341E+01 -.929E+00 -.476E+01
   0.187E+02 0.141E+02 0.103E+03   -.221E+02 -.150E+02 -.108E+03   0.343E+01 0.919E+00 0.474E+01
   -.186E+02 0.142E+02 -.103E+03   0.220E+02 -.151E+02 0.108E+03   -.343E+01 0.931E+00 -.474E+01
   0.184E+02 -.127E+02 0.101E+03   -.218E+02 0.136E+02 -.106E+03   0.344E+01 -.950E+00 0.474E+01
   0.184E+02 -.127E+02 -.101E+03   -.218E+02 0.136E+02 0.106E+03   0.344E+01 -.950E+00 -.474E+01
   -.186E+02 0.142E+02 0.103E+03   0.220E+02 -.151E+02 -.108E+03   -.343E+01 0.931E+00 0.474E+01
   -.105E+03 0.178E+02 0.137E+02   0.109E+03 -.212E+02 -.146E+02   -.475E+01 0.341E+01 0.933E+00
   0.103E+03 -.223E+02 -.173E+02   -.107E+03 0.258E+02 0.184E+02   0.460E+01 -.357E+01 -.107E+01
   0.136E+02 -.104E+03 0.189E+02   -.145E+02 0.108E+03 -.223E+02   0.942E+00 -.473E+01 0.343E+01
   -.133E+02 0.104E+03 -.189E+02   0.142E+02 -.108E+03 0.224E+02   -.933E+00 0.473E+01 -.343E+01
   -.105E+03 0.178E+02 -.137E+02   0.109E+03 -.212E+02 0.146E+02   -.475E+01 0.341E+01 -.933E+00
   0.103E+03 -.223E+02 0.173E+02   -.107E+03 0.258E+02 -.184E+02   0.460E+01 -.357E+01 0.107E+01
   -.135E+02 -.104E+03 -.189E+02   0.144E+02 0.108E+03 0.223E+02   -.938E+00 -.473E+01 -.343E+01
   0.133E+02 0.104E+03 0.190E+02   -.142E+02 -.108E+03 -.224E+02   0.933E+00 0.473E+01 0.343E+01
   0.105E+03 0.174E+02 0.135E+02   -.110E+03 -.208E+02 -.144E+02   0.476E+01 0.340E+01 0.926E+00
   -.104E+03 -.215E+02 -.164E+02   0.108E+03 0.251E+02 0.174E+02   -.465E+01 -.354E+01 -.101E+01
   -.133E+02 0.104E+03 0.189E+02   0.142E+02 -.108E+03 -.224E+02   -.933E+00 0.473E+01 0.343E+01
   0.136E+02 -.104E+03 -.189E+02   -.145E+02 0.108E+03 0.223E+02   0.942E+00 -.473E+01 -.343E+01
   0.105E+03 0.174E+02 -.135E+02   -.110E+03 -.208E+02 0.144E+02   0.476E+01 0.340E+01 -.926E+00
   -.104E+03 -.215E+02 0.164E+02   0.108E+03 0.251E+02 -.174E+02   -.465E+01 -.354E+01 0.101E+01
   -.135E+02 -.104E+03 0.189E+02   0.144E+02 0.108E+03 -.223E+02   -.938E+00 -.473E+01 0.343E+01
   0.133E+02 0.104E+03 -.190E+02   -.142E+02 -.108E+03 0.224E+02   0.933E+00 0.473E+01 -.343E+01
   0.133E+02 0.185E+02 -.103E+03   -.142E+02 -.220E+02 0.108E+03   0.930E+00 0.344E+01 -.473E+01
   -.133E+02 -.192E+02 0.103E+03   0.142E+02 0.226E+02 -.108E+03   -.946E+00 -.343E+01 0.473E+01
   -.133E+02 -.192E+02 -.103E+03   0.142E+02 0.226E+02 0.108E+03   -.946E+00 -.342E+01 -.473E+01
   0.133E+02 0.185E+02 0.103E+03   -.142E+02 -.220E+02 -.108E+03   0.930E+00 0.344E+01 0.473E+01
   -.134E+02 0.185E+02 0.103E+03   0.144E+02 -.220E+02 -.108E+03   -.939E+00 0.344E+01 0.473E+01
   0.132E+02 -.192E+02 -.103E+03   -.141E+02 0.226E+02 0.108E+03   0.934E+00 -.342E+01 -.473E+01
   -.134E+02 0.185E+02 -.103E+03   0.144E+02 -.220E+02 0.108E+03   -.939E+00 0.344E+01 -.473E+01
   0.132E+02 -.192E+02 0.103E+03   -.141E+02 0.226E+02 -.108E+03   0.934E+00 -.342E+01 0.473E+01
   0.185E+02 -.104E+03 0.140E+02   -.219E+02 0.109E+03 -.149E+02   0.343E+01 -.474E+01 0.934E+00
   -.918E+01 0.106E+03 -.218E+02   0.124E+02 -.111E+03 0.222E+02   -.328E+01 0.505E+01 -.361E+00
   -.104E+03 0.140E+02 0.190E+02   0.108E+03 -.150E+02 -.225E+02   -.473E+01 0.945E+00 0.343E+01
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   -.117E+03 -.272E+03 0.486E+02   0.106E+03 0.275E+03 -.310E+02   0.110E+02 -.306E+01 -.177E+02
   0.117E+03 0.270E+03 -.482E+02   -.107E+03 -.273E+03 0.305E+02   -.109E+02 0.300E+01 0.177E+02
   0.275E+03 -.560E+02 0.118E+03   -.279E+03 0.384E+02 -.107E+03   0.310E+01 0.176E+02 -.109E+02
   -.278E+03 0.218E+02 -.125E+03   0.281E+03 -.400E+01 0.114E+03   -.294E+01 -.179E+02 0.108E+02
   -.117E+03 0.270E+03 -.487E+02   0.106E+03 -.273E+03 0.311E+02   0.109E+02 0.304E+01 0.176E+02
   0.117E+03 -.273E+03 0.484E+02   -.106E+03 0.276E+03 -.308E+02   -.110E+02 -.307E+01 -.177E+02
   0.275E+03 -.560E+02 -.118E+03   -.279E+03 0.384E+02 0.107E+03   0.310E+01 0.176E+02 0.109E+02
   -.278E+03 0.218E+02 0.125E+03   0.281E+03 -.400E+01 -.114E+03   -.294E+01 -.179E+02 -.108E+02
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   0.117E+03 0.270E+03 0.482E+02   -.107E+03 -.273E+03 -.305E+02   -.109E+02 0.300E+01 -.177E+02
   0.117E+03 -.507E+02 -.270E+03   -.106E+03 0.330E+02 0.273E+03   -.110E+02 0.177E+02 -.301E+01
   -.117E+03 0.476E+02 0.270E+03   0.106E+03 -.300E+02 -.273E+03   0.109E+02 -.177E+02 0.307E+01
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   0.519E+02 0.682E+03 -.132E-02   -.893E+02 -.683E+03 0.210E-02   0.374E+02 0.851E+00 -.777E-03
 -----------------------------------------------------------------------------------------------
   -.312E+02 -.132E+02 0.661E-03   0.767E-12 -.136E-11 0.813E-13   0.312E+02 0.132E+02 -.735E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.54631      2.31093      0.00000         0.001578     -0.001299      0.000159
     18.54261     16.24508      0.00000        -0.001633      0.004678      0.000153
      9.27351      9.27479      2.30837        -0.001475      0.000119     -0.001609
      9.27352      9.27478     16.23974        -0.001376     -0.000249      0.001470
      6.97611     18.54629      9.27405         0.004583     -0.006460      0.000180
     11.55965     18.53208      9.27405         0.000797      0.007070      0.000068
      6.96838      9.27734      0.00000         0.002084      0.002290      0.000069
     11.58075      9.26809      0.00000        -0.003396     -0.001507     -0.000028
     18.54592      0.00287      2.30630         0.000629      0.000627     -0.001937
     18.54592      0.00287     16.24181         0.000820      0.000436      0.001857
      9.27189      2.30248      9.27405        -0.000829     -0.006315      0.000179
      9.25784     16.10176      9.27405         0.006810      0.010932      0.000137
     14.32078      2.00195      5.04767        -0.001783      0.004407     -0.000810
      4.21993     16.54633     13.51105        -0.000118     -0.005846     -0.002168
      4.21992     16.54633      5.03706        -0.000093     -0.005952      0.002084
     14.32080      2.00196     13.50041        -0.001787      0.004494      0.000884
      4.22955      2.00738     13.50325        -0.000327      0.003582      0.000472
     14.31336     16.54233      5.04543        -0.002042     -0.002720     -0.003203
      4.22955      2.00738      5.04487        -0.000210      0.003793     -0.000583
     14.31337     16.54232     13.50267        -0.002119     -0.002779      0.003258
     11.27757      5.03949      5.05310         0.003441     -0.000206     -0.001860
      7.26473     13.51324     13.50470        -0.004421      0.000025      0.000840
     14.31381      5.04323      2.01001        -0.000912     -0.000634      0.003884
      4.22478     13.50143     16.54612         0.002427      0.002536     -0.002282
      7.26472     13.51324      5.04341        -0.004278     -0.000052     -0.000824
     11.27757      5.03948     13.49502         0.003444     -0.000250      0.001808
      4.23027      5.04504      2.00304         0.001328     -0.001835      0.004237
     14.32307     13.50365     16.54417         0.000006     -0.000673     -0.002550
      7.26733      5.04987     13.50291        -0.005000     -0.001083     -0.001384
     11.27474     13.50161      5.03537         0.002982      0.002973     -0.002911
      4.22478     13.50145      2.00197         0.002551      0.002575      0.002546
     14.31383      5.04324     16.53808        -0.000897     -0.000636     -0.003891
      7.26733      5.04985      5.04519        -0.004558     -0.000817      0.001546
     11.27474     13.50161     13.51274         0.002975      0.002994      0.002875
      4.23026      5.04504     16.54506         0.001328     -0.001763     -0.004100
     14.32308     13.50365      2.00394        -0.000051     -0.000633      0.002643
     10.28635      6.84778      4.07505         0.005344      0.002554     -0.004860
      8.25391     11.70291     14.47259        -0.004310     -0.001854      0.004503
      8.25391     11.70292      4.07551        -0.004305     -0.001846     -0.004515
     10.28636      6.84778     14.47305         0.005485      0.002576      0.005006
      8.25678      6.84911      4.07098        -0.004106      0.001779     -0.003635
     10.28974     11.70413     14.48198         0.003719     -0.001977      0.006246
     10.28974     11.70414      4.06612         0.003740     -0.002022     -0.006307
      8.25680      6.84909     14.47714        -0.004257      0.001769      0.003767
     13.34531      1.00895      6.85045        -0.003788      0.005860      0.005161
      5.24864     17.58103     11.74983         0.014181     -0.000304      0.006156
     16.11580      4.07273      1.01695         0.001578     -0.004513      0.003617
      2.42093     14.48016     17.53806        -0.002083      0.003809     -0.006346
     13.34532      1.00895     11.69764        -0.003888      0.005996     -0.005138
      5.24863     17.58103      6.79827         0.014591     -0.000634     -0.006048
      2.42847      4.07219     17.53330        -0.002675     -0.003990     -0.004029
     16.11820     14.48089      1.01585         0.001194      0.006679      0.002141
      5.19541      1.02697      6.85135         0.002627      0.004420      0.005802
     13.29426     17.55555     11.72990        -0.004984     -0.006213     -0.006375
      2.42092     14.48016      1.01005        -0.002090      0.003970      0.006480
     16.11582      4.07275     17.53114         0.001671     -0.004751     -0.003823
      5.19540      1.02698     11.69675         0.002711      0.004422     -0.005833
     13.29427     17.55554      6.81821        -0.005187     -0.006364      0.006435
      2.42846      4.07220      1.01482        -0.002654     -0.004024      0.004010
     16.11820     14.48088     17.53225         0.001227      0.006900     -0.002300
     16.12028      1.01500      4.06957         0.001570      0.004537     -0.004561
      2.42705     17.53390     14.48189        -0.001573     -0.004376      0.004686
      2.42705     17.53391      4.06621        -0.001565     -0.004370     -0.004689
     16.12028      1.01500     14.47854         0.001615      0.004544      0.004585
      2.42907      1.01477     14.48052        -0.001881      0.004738      0.006143
     16.11791     17.53475      4.07240         0.001765     -0.006251     -0.005806
      2.42906      1.01477      4.06760        -0.001947      0.004890     -0.006384
     16.11791     17.53475     14.47570         0.001769     -0.006248      0.005809
     10.28939      4.06211      6.84935         0.004211     -0.006212      0.001192
      8.17742     14.39596     11.60248        -0.008291      0.001535     -0.011441
     13.34089      6.83837      1.01900        -0.008279      0.001347      0.002240
      5.20742     11.70682     17.53623         0.006037     -0.002988     -0.003608
     10.28940      4.06211     11.69876         0.004076     -0.006057     -0.001146
      8.17742     14.39596      6.94563        -0.008166      0.001390      0.011448
      5.20376      6.84870      1.01376         0.004637      0.001123      0.004838
     13.34606     11.69620     17.53632        -0.002678     -0.003388     -0.005279
      8.25971      4.07155     11.70133        -0.002083     -0.005071     -0.000939
     10.29770     14.43343      6.87132        -0.000638      0.012719     -0.003785
      5.20741     11.70682      1.01187         0.006039     -0.003000      0.003618
     13.34090      6.83837     17.52910        -0.008276      0.001349     -0.002242
      8.25971      4.07155      6.84678        -0.002089     -0.005069      0.000943
     10.29771     14.43342     11.67677        -0.000756      0.012580      0.003768
     13.34606     11.69619      1.01178        -0.002631     -0.003345      0.005274
      5.20373      6.84872     17.53432         0.004510      0.001120     -0.004701
     10.16177     13.80849      9.27403         0.022205      0.000789      0.000008
     12.73604      5.19343      3.47200        -0.000004     -0.000369     -0.000023
      5.80495     13.35452     15.08511         0.000572     -0.002871      0.001190
      5.80495     13.35452      3.46299         0.000537     -0.002678     -0.001018
     12.73605      5.19343     15.07610         0.000121     -0.000523     -0.000151
      5.80804      5.19848      3.46466         0.000577      0.000676     -0.000231
     12.74055     13.34954     15.08772        -0.001708     -0.000350     -0.000502
      5.80804      5.19848     15.08344         0.000133      0.000801      0.000556
     12.74055     13.34953      3.46038        -0.001679     -0.000188      0.000667
     12.74015      3.46114      5.20165        -0.001585     -0.000320      0.001152
      5.79960     15.08678     13.35728        -0.001290     -0.001467     -0.000418
     14.46854      3.46408      3.46940         0.002237      0.000220     -0.002491
      4.07316     15.08389     15.08929         0.000608      0.000564     -0.002725
      5.79960     15.08678      5.19083        -0.001702     -0.001482     -0.000019
     12.74016      3.46113     13.34644        -0.001614      0.000316     -0.000645
      4.07834      3.46674     15.08348        -0.002675     -0.002602      0.000732
     14.46916     15.08271      3.46505         0.001434      0.001957     -0.001991
      5.80713      3.46999      5.19718         0.000062     -0.003313      0.003746
     12.73352     15.08090     13.35985         0.000239      0.005143      0.003522
      4.07316     15.08389      3.45882         0.000170      0.000592      0.002364
     14.46856      3.46408     15.07869         0.002277      0.000720      0.002655
      5.80713      3.46999     13.35092        -0.000444     -0.003448     -0.003447
     12.73353     15.08089      5.18825        -0.000106      0.005268     -0.003389
      4.07834      3.46674      3.46463        -0.002550     -0.002494     -0.000706
     14.46916     15.08271     15.08306         0.001178      0.001948      0.001659
     13.88782      2.90506      4.61762         0.001547     -0.001082      0.004152
      4.65369     15.64402     13.94199        -0.003100     -0.001972     -0.003784
      4.65368     15.64402      4.60611        -0.002522     -0.001864      0.004519
     13.88784      2.90507     13.93047         0.001570     -0.001472     -0.004472
      4.66056      2.91075     13.93455        -0.003974     -0.001770     -0.003904
     13.88284     15.64002      4.61118         0.000916      0.001022      0.000275
      4.66057      2.91075      4.61356        -0.004674     -0.002088      0.003640
     13.88283     15.64002     13.93693         0.001196      0.001195     -0.000404
     12.18063      4.60916      4.62041        -0.002042      0.001542      0.004419
      6.36057     13.93981     13.93821         0.002692     -0.007838     -0.001887
     13.88373      4.61136      2.91353         0.003740      0.004550     -0.003268
      4.65657     13.93529     15.64426        -0.006660     -0.002127      0.002260
      6.36057     13.93981      4.60989         0.002507     -0.007574      0.002179
     12.18064      4.60915     13.92769        -0.002080      0.001656     -0.004257
      4.66110      4.61436      2.90683        -0.002094      0.004254     -0.000617
     13.88895     13.93421     15.64196         0.003126     -0.003446      0.001381
      6.36488      4.61712     13.93442         0.000880      0.002706     -0.004879
     12.17895     13.93219      4.60583        -0.003460     -0.002165      0.001478
      4.65657     13.93529      2.90385        -0.006898     -0.002080     -0.002738
     13.88375      4.61137     15.63456         0.003777      0.004209      0.003247
      6.36489      4.61712      4.61368         0.000179      0.002257      0.004706
     12.17895     13.93220     13.94227        -0.003597     -0.002437     -0.001362
      4.66110      4.61436     15.64128        -0.002091      0.004182      0.000348
     13.88895     13.93421      2.90615         0.003216     -0.003636     -0.001605
     12.09897      6.34678      2.83397        -0.005616      0.013650     -0.006792
      6.44479     12.20099     15.72002         0.006441     -0.014185      0.005447
      6.44479     12.20100      2.82808         0.006310     -0.014532     -0.005701
     12.09898      6.34678     15.71413        -0.005363      0.013510      0.006776
      6.44471      6.35214      2.82763         0.003484      0.010488     -0.002552
     12.10452     12.19556     15.72411        -0.005897     -0.013572      0.004802
     12.10452     12.19555      2.82399        -0.005716     -0.013177     -0.004614
      6.44470      6.35215     15.72047         0.003280      0.010203      0.002560
     12.10331      2.82109      6.35470        -0.005786     -0.002064      0.010797
      6.43481     15.71917     12.20128         0.007644      0.006446     -0.016538
     15.62197      2.82926      2.83010         0.013953     -0.004934     -0.005759
      2.91951     15.72069     15.72525        -0.011249      0.004258      0.003687
     12.10331      2.82109     12.19340        -0.005521     -0.002069     -0.010681
      6.43480     15.71917      6.34683         0.008465      0.006001      0.016704
      2.92494      2.82922     15.72090        -0.012811     -0.003059      0.005351
     15.62273     15.72122      2.83010         0.011395      0.005303     -0.005336
      6.44351      2.83367      6.35236         0.001535     -0.006153      0.010785
     12.08917     15.71339     12.20824        -0.011712      0.008948     -0.012485
      2.91950     15.72069      2.82286        -0.010905      0.004355     -0.003523
     15.62200      2.82927     15.71799         0.013664     -0.004757      0.005686
      6.44351      2.83367     12.19575         0.001561     -0.006332     -0.011074
     12.08916     15.71339      6.33985        -0.011161      0.009088      0.012559
      2.92494      2.82923      2.82721        -0.013237     -0.003663     -0.005228
     15.62273     15.72122     15.71800         0.011479      0.005323      0.005423
     10.92135      7.01192      3.21433        -0.000507      0.007462     -0.009657
      7.62239     11.53763     15.33573        -0.000468     -0.006034      0.009447
      7.62239     11.53764      3.21237        -0.000594     -0.005819     -0.009426
     10.92137      7.01192     15.33377        -0.001135      0.007508      0.009425
      7.62251      7.01534      3.21026        -0.000957      0.006388     -0.008679
     10.92513     11.53488     15.34144        -0.000275     -0.007189      0.008883
     10.92513     11.53488      3.20666        -0.000411     -0.007364     -0.008983
      7.62251      7.01533     15.33785        -0.000697      0.006371      0.008479
     12.48321      1.64143      7.01641        -0.008108      0.000305      0.007226
      6.08376     16.92002     11.56030         0.010987      0.003475     -0.004889
     16.28384      3.21246      1.65148         0.006127     -0.008440      0.000516
      2.25508     15.33990     16.90244        -0.007559      0.009810     -0.001356
     12.48322      1.64144     11.53169        -0.008235     -0.000189     -0.007479
      6.08376     16.92001      6.98781         0.010124      0.004276      0.004788
      2.26132      3.21192     16.89861        -0.007406     -0.010597     -0.001385
     16.28463     15.34106      1.65091         0.006555      0.009005     -0.001513
      6.05957      1.65671      7.01616         0.007417      0.000134      0.008128
     12.45088     16.90195     11.55131        -0.004549      0.002406     -0.010986
      2.25508     15.33991      1.64567        -0.007809      0.009317      0.000926
     16.28387      3.21247     16.89661         0.005675     -0.007671     -0.000366
      6.05957      1.65671     11.53194         0.007141      0.000331     -0.007762
     12.45088     16.90194      6.99680        -0.004162      0.002674      0.010656
      2.26132      3.21192      1.64950        -0.007492     -0.010371      0.001277
     16.28463     15.34106     16.89719         0.006567      0.008774      0.001788
     16.28609      1.65125      3.21020         0.006396      0.000092     -0.008086
      2.25844     16.89939     15.34197        -0.007360      0.000201      0.009547
      2.25844     16.89940      3.20613        -0.007378      0.000125     -0.009408
     16.28611      1.65126     15.33790         0.006461     -0.000310      0.008094
      2.26170      1.65084     15.33981        -0.007137     -0.001562      0.007231
     16.28460     16.90018      3.21185         0.005932     -0.000379     -0.008557
      2.26169      1.65084      3.20830        -0.006836     -0.001183     -0.007052
     16.28460     16.90018     15.33625         0.005988     -0.000397      0.008639
     10.92349      3.20120      7.01549        -0.003508     -0.008042      0.010674
      7.58329     15.29578     11.51291        -0.004757     -0.000344     -0.010902
     12.48088      7.00710      1.65388        -0.008031      0.004725     -0.001763
      6.06604     11.53889     16.89952         0.008928     -0.008307      0.002244
     10.92349      3.20120     11.53262        -0.003561     -0.008228     -0.010860
      7.58330     15.29578      7.03520        -0.005568     -0.000027      0.010659
      6.06351      7.01536      1.64930         0.007751      0.006786     -0.001189
     12.48606     11.53039     16.90098        -0.007541     -0.006326     -0.000977
      7.62379      3.21213     11.53454        -0.001062     -0.010439     -0.006569
     10.92374     15.30548      7.00850         0.000022      0.015870     -0.000868
      6.06603     11.53889      1.64858         0.009275     -0.008344     -0.002047
     12.48089      7.00710     16.89422        -0.007809      0.004509      0.001768
      7.62379      3.21213      7.01357        -0.001069     -0.010427      0.006579
     10.92374     15.30547     11.53959         0.000766      0.016364      0.001056
     12.48606     11.53039      1.64712        -0.007540     -0.006491      0.000913
      6.06349      7.01537     16.89880         0.008344      0.007027      0.000877
     10.63029      7.97738      2.32051         0.002522     -0.000206     -0.001327
      7.91625     10.57133     16.22799        -0.004272      0.000246      0.001325
      7.91625     10.57135      2.32011        -0.004142     -0.000422     -0.001545
     10.63030      7.97737     16.22760         0.002381     -0.000164      0.001041
      7.91431      7.98248      2.31902        -0.003141     -0.002354      0.000398
     10.63315     10.56675     16.23144         0.002541      0.000276      0.001012
     10.63315     10.56675      2.31665         0.002332      0.000696     -0.000337
      7.91432      7.98246     16.22909        -0.003261     -0.001856      0.000037
     11.58752      1.34668      7.97998         0.000663      0.005221     -0.000635
      6.96892     17.19253     10.57918         0.006166     -0.004556     -0.000609
     17.25157      2.32175      1.35855        -0.000611     -0.000410      0.002646
      1.28866     16.23285     17.19229         0.001164      0.000374     -0.004072
     11.58752      1.34668     10.56813         0.000556      0.005306      0.000288
      6.96891     17.19253      7.96893         0.006519     -0.004769      0.000668
      1.29354      2.32086     17.19024         0.000788      0.000721     -0.003406
     17.24965     16.23433      1.35845        -0.001214      0.000406      0.002175
      6.95333      1.36108      7.98055        -0.000336      0.000289      0.000865
     11.56121     17.17745     10.57593         0.001118     -0.001825      0.000859
      1.28865     16.23285      1.35582         0.001394      0.000428      0.004003
     17.25159      2.32177     17.18955        -0.000567     -0.001165     -0.002872
      6.95333      1.36108     10.56756        -0.000195      0.000204     -0.001184
     11.56121     17.17745      7.97217         0.000883     -0.001979     -0.000632
      1.29353      2.32087      1.35787         0.000893      0.000635      0.003484
     17.24965     16.23433     17.18966        -0.001426      0.000482     -0.002673
     17.25265      1.36116      2.31772        -0.001445      0.003088      0.000470
      1.29065     17.19232     16.23241         0.001630     -0.003862      0.000221
      1.29065     17.19233      2.31569         0.001700     -0.004001     -0.000116
     17.25266      1.36116     16.23039        -0.001446      0.003278     -0.000480
      1.29381      1.36017     16.23107         0.000368      0.002967      0.001575
     17.25015     17.19356      2.31890         0.000356     -0.002919     -0.002203
      1.29380      1.36018      2.31704         0.000351      0.002838     -0.001493
     17.25015     17.19356     16.22920         0.000372     -0.002991      0.002413
     10.62872      2.30749      7.97958         0.003269     -0.001400     -0.000685
      7.88596     16.19451     10.56334        -0.003562     -0.002353     -0.004825
     11.58994      7.97420      1.36007        -0.001703     -0.001041      0.002401
      6.95843     10.57211     17.19017        -0.000054      0.000601     -0.002063
     10.62871      2.30749     10.56853         0.003855     -0.001571      0.000784
      7.88596     16.19451      7.98477        -0.003745     -0.002239      0.004748
      6.95512      7.98274      1.35840         0.001244     -0.001847      0.002888
     11.59345     10.56368     17.19112        -0.000153     -0.000519     -0.003862
      7.91507      2.31883     10.56865        -0.004055     -0.001581      0.000887
     10.62623     16.19606      7.97235         0.004803      0.005809     -0.000618
      6.95843     10.57211      1.35793        -0.000336      0.001024      0.002225
     11.58995      7.97419     17.18803        -0.001966     -0.000642     -0.001989
      7.91507      2.31883      7.97946        -0.004127     -0.001564     -0.000976
     10.62624     16.19606     10.57575         0.004356      0.005629      0.000293
     11.59345     10.56368      1.35698        -0.000111     -0.000479      0.003730
      6.95512      7.98274     17.18971         0.001094     -0.002176     -0.003402
      9.22815     14.09321      9.27405         0.024638     -0.000636      0.000004
 -----------------------------------------------------------------------------------
    total drift:                                0.002413     -0.000940     -0.000074


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.25084648 eV

  energy  without entropy=    -1822.25084648  energy(sigma->0) =    -1822.25084648
 


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


    POTLOK:  cpu time    0.7888: real time    0.7908


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


 stress matrix after NEB project (eV)
     -0.56500      0.12652     -0.00010
      0.12652     -1.46882      0.00099
     -0.00010      0.00099     -0.80279
  FORCES: max atom, RMS     0.024646    0.008760
  FORCE total and by dimension    0.139613    0.024638
  Stress total and by dimension    1.775709    1.468817
 writing wavefunctions
     LOOP+:  cpu time  131.9997: real time  132.4630
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.510   0.636   8.394   9.540
  2        0.511   0.640   8.396   9.547
  3        0.510   0.637   8.395   9.542
  4        0.510   0.637   8.395   9.542
  5        0.507   0.632   8.385   9.524
  6        0.507   0.633   8.388   9.527
  7        0.510   0.637   8.395   9.541
  8        0.510   0.636   8.394   9.540
  9        0.510   0.638   8.395   9.543
 10        0.510   0.638   8.395   9.543
 11        0.511   0.639   8.396   9.546
 12        0.494   0.715   8.243   9.451
 13        0.651   0.045   0.000   0.697
 14        0.651   0.045   0.000   0.697
 15        0.651   0.045   0.000   0.697
 16        0.651   0.045   0.000   0.697
 17        0.651   0.046   0.000   0.697
 18        0.651   0.045   0.000   0.697
 19        0.651   0.046   0.000   0.697
 20        0.651   0.045   0.000   0.697
 21        0.651   0.046   0.000   0.697
 22        0.651   0.046   0.000   0.696
 23        0.651   0.046   0.000   0.697
 24        0.651   0.045   0.000   0.697
 25        0.651   0.046   0.000   0.696
 26        0.651   0.046   0.000   0.697
 27        0.651   0.046   0.000   0.697
 28        0.651   0.046   0.000   0.697
 29        0.651   0.046   0.000   0.697
 30        0.651   0.046   0.000   0.696
 31        0.651   0.045   0.000   0.697
 32        0.651   0.046   0.000   0.697
 33        0.651   0.046   0.000   0.697
 34        0.651   0.046   0.000   0.696
 35        0.651   0.046   0.000   0.697
 36        0.651   0.046   0.000   0.697
 37        0.648   0.048   0.000   0.696
 38        0.647   0.048   0.000   0.696
 39        0.647   0.048   0.000   0.696
 40        0.648   0.048   0.000   0.696
 41        0.648   0.048   0.000   0.696
 42        0.648   0.048   0.000   0.696
 43        0.648   0.048   0.000   0.696
 44        0.648   0.048   0.000   0.696
 45        0.648   0.048   0.000   0.696
 46        0.649   0.048   0.000   0.697
 47        0.648   0.048   0.000   0.696
 48        0.648   0.048   0.000   0.696
 49        0.648   0.048   0.000   0.696
 50        0.648   0.048   0.000   0.697
 51        0.648   0.048   0.000   0.696
 52        0.648   0.048   0.000   0.696
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.697
 55        0.648   0.048   0.000   0.696
 56        0.648   0.048   0.000   0.696
 57        0.648   0.048   0.000   0.696
 58        0.648   0.048   0.000   0.697
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.696
 61        0.648   0.048   0.000   0.696
 62        0.648   0.048   0.000   0.696
 63        0.648   0.048   0.000   0.696
 64        0.648   0.048   0.000   0.696
 65        0.648   0.048   0.000   0.696
 66        0.648   0.048   0.000   0.696
 67        0.648   0.048   0.000   0.696
 68        0.648   0.048   0.000   0.696
 69        0.648   0.048   0.000   0.696
 70        0.641   0.049   0.000   0.690
 71        0.648   0.048   0.000   0.696
 72        0.648   0.048   0.000   0.696
 73        0.648   0.048   0.000   0.696
 74        0.641   0.049   0.000   0.690
 75        0.648   0.048   0.000   0.696
 76        0.648   0.048   0.000   0.696
 77        0.648   0.048   0.000   0.696
 78        0.642   0.049   0.000   0.691
 79        0.648   0.048   0.000   0.696
 80        0.648   0.048   0.000   0.696
 81        0.648   0.048   0.000   0.696
 82        0.642   0.049   0.000   0.691
 83        0.648   0.048   0.000   0.696
 84        0.648   0.048   0.000   0.696
 85        0.633   0.118   0.000   0.751
 86        0.860   1.769   0.000   2.628
 87        0.860   1.769   0.000   2.629
 88        0.860   1.769   0.000   2.629
 89        0.860   1.769   0.000   2.628
 90        0.860   1.769   0.000   2.629
 91        0.860   1.770   0.000   2.630
 92        0.860   1.769   0.000   2.629
 93        0.860   1.770   0.000   2.630
 94        0.859   1.769   0.000   2.628
 95        0.860   1.771   0.000   2.631
 96        0.860   1.769   0.000   2.629
 97        0.860   1.770   0.000   2.630
 98        0.860   1.771   0.000   2.631
 99        0.859   1.769   0.000   2.628
100        0.860   1.769   0.000   2.629
101        0.860   1.769   0.000   2.629
102        0.860   1.769   0.000   2.629
103        0.860   1.771   0.000   2.631
104        0.860   1.770   0.000   2.630
105        0.860   1.769   0.000   2.629
106        0.860   1.769   0.000   2.629
107        0.860   1.771   0.000   2.631
108        0.860   1.769   0.000   2.629
109        0.860   1.769   0.000   2.629
110        0.864   1.779   0.000   2.644
111        0.865   1.780   0.000   2.645
112        0.865   1.780   0.000   2.645
113        0.864   1.779   0.000   2.644
114        0.864   1.779   0.000   2.644
115        0.864   1.780   0.000   2.644
116        0.864   1.779   0.000   2.644
117        0.864   1.780   0.000   2.644
118        0.864   1.779   0.000   2.643
119        0.865   1.780   0.000   2.644
120        0.865   1.779   0.000   2.644
121        0.864   1.779   0.000   2.643
122        0.865   1.780   0.000   2.644
123        0.864   1.779   0.000   2.643
124        0.864   1.779   0.000   2.644
125        0.864   1.779   0.000   2.644
126        0.864   1.779   0.000   2.644
127        0.865   1.780   0.000   2.645
128        0.864   1.779   0.000   2.643
129        0.865   1.779   0.000   2.644
130        0.864   1.779   0.000   2.644
131        0.865   1.780   0.000   2.645
132        0.864   1.779   0.000   2.644
133        0.864   1.779   0.000   2.644
134        0.859   1.796   0.000   2.655
135        0.859   1.796   0.000   2.655
136        0.859   1.796   0.000   2.655
137        0.859   1.796   0.000   2.655
138        0.859   1.797   0.000   2.656
139        0.859   1.797   0.000   2.656
140        0.859   1.797   0.000   2.656
141        0.859   1.797   0.000   2.656
142        0.859   1.796   0.000   2.655
143        0.859   1.797   0.000   2.656
144        0.859   1.797   0.000   2.656
145        0.859   1.797   0.000   2.656
146        0.859   1.796   0.000   2.655
147        0.859   1.797   0.000   2.656
148        0.859   1.796   0.000   2.655
149        0.859   1.797   0.000   2.656
150        0.859   1.796   0.000   2.655
151        0.860   1.796   0.000   2.656
152        0.859   1.797   0.000   2.656
153        0.859   1.797   0.000   2.656
154        0.859   1.796   0.000   2.655
155        0.860   1.796   0.000   2.656
156        0.859   1.796   0.000   2.655
157        0.859   1.797   0.000   2.656
158        0.865   1.777   0.000   2.642
159        0.865   1.777   0.000   2.641
160        0.865   1.777   0.000   2.641
161        0.865   1.777   0.000   2.642
162        0.865   1.778   0.000   2.642
163        0.865   1.777   0.000   2.642
164        0.865   1.777   0.000   2.642
165        0.865   1.778   0.000   2.642
166        0.865   1.777   0.000   2.641
167        0.864   1.774   0.000   2.639
168        0.865   1.777   0.000   2.642
169        0.865   1.778   0.000   2.643
170        0.865   1.777   0.000   2.641
171        0.864   1.774   0.000   2.639
172        0.865   1.777   0.000   2.642
173        0.865   1.778   0.000   2.643
174        0.865   1.777   0.000   2.642
175        0.865   1.775   0.000   2.640
176        0.865   1.778   0.000   2.643
177        0.865   1.777   0.000   2.642
178        0.865   1.777   0.000   2.642
179        0.865   1.775   0.000   2.640
180        0.865   1.777   0.000   2.642
181        0.865   1.778   0.000   2.643
182        0.865   1.778   0.000   2.642
183        0.865   1.778   0.000   2.642
184        0.865   1.778   0.000   2.642
185        0.865   1.778   0.000   2.642
186        0.865   1.777   0.000   2.642
187        0.865   1.777   0.000   2.642
188        0.865   1.777   0.000   2.642
189        0.865   1.777   0.000   2.642
190        0.865   1.777   0.000   2.642
191        0.868   1.778   0.000   2.646
192        0.865   1.777   0.000   2.642
193        0.865   1.777   0.000   2.642
194        0.865   1.777   0.000   2.642
195        0.868   1.778   0.000   2.646
196        0.865   1.777   0.000   2.642
197        0.865   1.777   0.000   2.642
198        0.865   1.777   0.000   2.642
199        0.867   1.777   0.000   2.644
200        0.865   1.777   0.000   2.642
201        0.865   1.777   0.000   2.642
202        0.865   1.777   0.000   2.642
203        0.867   1.777   0.000   2.644
204        0.865   1.777   0.000   2.642
205        0.865   1.777   0.000   2.642
206        1.233   2.631   0.000   3.865
207        1.233   2.632   0.000   3.865
208        1.233   2.632   0.000   3.865
209        1.233   2.631   0.000   3.865
210        1.233   2.632   0.000   3.866
211        1.233   2.632   0.000   3.866
212        1.233   2.632   0.000   3.866
213        1.233   2.632   0.000   3.866
214        1.233   2.632   0.000   3.865
215        1.232   2.633   0.000   3.865
216        1.233   2.632   0.000   3.865
217        1.233   2.633   0.000   3.866
218        1.233   2.632   0.000   3.865
219        1.232   2.633   0.000   3.865
220        1.233   2.632   0.000   3.865
221        1.234   2.632   0.000   3.866
222        1.233   2.632   0.000   3.865
223        1.232   2.633   0.000   3.865
224        1.233   2.633   0.000   3.866
225        1.233   2.632   0.000   3.865
226        1.233   2.632   0.000   3.865
227        1.232   2.633   0.000   3.865
228        1.233   2.632   0.000   3.865
229        1.234   2.632   0.000   3.866
230        1.233   2.632   0.000   3.866
231        1.233   2.633   0.000   3.866
232        1.233   2.633   0.000   3.866
233        1.233   2.632   0.000   3.866
234        1.233   2.632   0.000   3.865
235        1.233   2.632   0.000   3.865
236        1.233   2.632   0.000   3.865
237        1.233   2.632   0.000   3.865
238        1.233   2.633   0.000   3.866
239        1.233   2.637   0.000   3.871
240        1.233   2.632   0.000   3.865
241        1.233   2.632   0.000   3.865
242        1.233   2.633   0.000   3.866
243        1.233   2.637   0.000   3.871
244        1.233   2.632   0.000   3.865
245        1.233   2.632   0.000   3.865
246        1.233   2.633   0.000   3.866
247        1.234   2.633   0.000   3.867
248        1.233   2.632   0.000   3.865
249        1.233   2.632   0.000   3.865
250        1.233   2.633   0.000   3.866
251        1.234   2.633   0.000   3.867
252        1.233   2.632   0.000   3.865
253        1.233   2.632   0.000   3.865
254        1.575   3.440   0.000   5.016
------------------------------------------------
tot      217.727 354.636 100.570 672.933
 


 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        0.001   0.000   0.024   0.025
  6        0.001   0.000   0.020   0.021
  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        0.006   0.032   0.489   0.527
 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
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 20       -0.000   0.000   0.000  -0.000
 21       -0.000  -0.000   0.000  -0.000
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 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
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 29       -0.000  -0.000   0.000  -0.000
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 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       -0.005   0.004   0.000  -0.001
 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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.002   0.000   0.002
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   0.002   0.000   0.002
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  -0.002   0.000  -0.002
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  -0.002   0.000  -0.002
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  -0.001   0.000  -0.001
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.000   0.000   0.000
202       -0.000   0.000   0.000   0.000
203       -0.000  -0.001   0.000  -0.001
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        0.001   0.003   0.000   0.004
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        0.001   0.003   0.000   0.004
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        0.001   0.002   0.000   0.003
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        0.001   0.002   0.000   0.003
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  -0.002   0.000  -0.001
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  -0.002   0.000  -0.001
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        0.001   0.002   0.000   0.003
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        0.001   0.002   0.000   0.003
252       -0.000  -0.000   0.000  -0.000
253        0.000   0.000   0.000   0.000
254        0.006   0.283   0.000   0.289
------------------------------------------------
tot        0.015   0.331   0.532   0.879
 

 total amount of memory used by VASP on root node   181122. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41142. kBytes
   fftplans  :      13648. kBytes
   grid      :      46623. kBytes
   one-center:        404. kBytes
   wavefun   :      49305. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      252.884
                            User time (sec):      249.519
                          System time (sec):        3.366
                         Elapsed time (sec):      255.848
  
                   Maximum memory used (kb):      536928.
                   Average memory used (kb):           0.
  
                          Minor page faults:       116318
                          Major page faults:            8
                 Voluntary context switches:         6826
