 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  23:29:23
 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 Mg 13Apr2007                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     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 Mg 13Apr2007                  :
 energy of atom  1       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mg Cu  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: Mg Cu  H  C  N  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.864  0.000  0.996- 228 2.10 225 2.11 216 2.11 220 2.11   9 3.65
   2  0.136  1.000  0.996- 217 2.11 221 2.11 224 2.11 229 2.11   9 3.65
   3  0.500  0.500  0.134- 211 2.10 213 2.10 207 2.11 209 2.11   6 3.53   7 3.53
   4  0.000  0.636  0.501- 215 2.11 222 2.11 226 2.11 219 2.11
   5  1.000  0.364  0.501- 218 2.11 227 2.11 223 2.11 214 2.11
   6  0.500  0.625  1.000- 244 2.09 241 2.10 253 2.11 248 2.13   3 3.53
   7  0.500  0.375  1.000- 252 2.08 249 2.10 245 2.11 240 2.13   3 3.53
   8  0.000  1.000  0.861- 236 2.13 235 2.13 232 2.15 230 2.15
   9  0.000  0.000  0.128- 234 2.10 237 2.10 231 2.10 233 2.10   2 3.65   1 3.65
  10  0.865  0.500  0.498- 238 2.10 246 2.11 250 2.11 242 2.11
  11  0.135  0.500  0.498- 243 2.10 251 2.11 247 2.11 239 2.11
  12  0.500  0.501  0.853- 208 1.92 206 1.92 210 1.99 212 2.01 254 2.05
  13  0.889  0.238  0.736- 110 1.09
  14  0.107  0.768  0.265- 111 1.09
  15  0.111  0.762  0.737- 112 1.09
  16  0.893  0.232  0.265- 113 1.09
  17  0.893  0.768  0.265- 114 1.09
  18  0.110  0.237  0.735- 115 1.09
  19  0.890  0.762  0.735- 116 1.09
  20  0.107  0.232  0.265- 117 1.09
  21  0.736  0.401  0.737- 118 1.09
  22  0.268  0.611  0.268- 119 1.09
  23  0.731  0.242  0.894- 120 1.09
  24  0.267  0.767  0.109- 121 1.09
  25  0.265  0.599  0.737- 122 1.09
  26  0.732  0.389  0.268- 123 1.09
  27  0.733  0.759  0.895- 124 1.09
  28  0.267  0.234  0.109- 125 1.09
  29  0.733  0.611  0.268- 126 1.09
  30  0.264  0.400  0.738- 127 1.09
  31  0.269  0.758  0.894- 128 1.09
  32  0.733  0.233  0.108- 129 1.09
  33  0.735  0.600  0.738- 130 1.09
  34  0.267  0.389  0.268- 131 1.09
  35  0.733  0.766  0.109- 132 1.09
  36  0.267  0.241  0.895- 133 1.09
  37  0.624  0.436  0.766- 158 1.08
  38  0.360  0.556  0.212- 159 1.09
  39  0.381  0.569  0.765- 160 1.08
  40  0.640  0.444  0.212- 161 1.09
  41  0.622  0.565  0.772- 162 1.08
  42  0.358  0.444  0.214- 163 1.09
  43  0.374  0.439  0.775- 164 1.09
  44  0.642  0.556  0.214- 165 1.09
  45  0.945  0.291  0.646- 166 1.09
  46  0.061  0.723  0.365- 167 1.09
  47  0.786  0.143  0.945- 168 1.09
  48  0.222  0.863  0.060- 169 1.09
  49  0.939  0.277  0.365- 170 1.09
  50  0.055  0.710  0.646- 171 1.09
  51  0.779  0.862  0.059- 172 1.09
  52  0.215  0.142  0.944- 173 1.09
  53  0.943  0.712  0.644- 174 1.09
  54  0.059  0.280  0.364- 175 1.09
  55  0.214  0.857  0.945- 176 1.09
  56  0.777  0.137  0.060- 177 1.09
  57  0.941  0.721  0.364- 178 1.09
  58  0.057  0.288  0.644- 179 1.09
  59  0.785  0.858  0.944- 180 1.09
  60  0.221  0.138  0.059- 181 1.09
  61  0.939  0.144  0.781- 182 1.09
  62  0.055  0.860  0.209- 183 1.09
  63  0.061  0.856  0.782- 184 1.09
  64  0.945  0.140  0.209- 185 1.09
  65  0.944  0.861  0.210- 186 1.09
  66  0.060  0.143  0.782- 187 1.09
  67  0.940  0.857  0.782- 188 1.09
  68  0.056  0.139  0.210- 189 1.09
  69  0.778  0.442  0.635- 190 1.09
  70  0.212  0.556  0.356- 191 1.09
  71  0.649  0.318  0.956- 192 1.08
  72  0.364  0.722  0.062- 193 1.09
  73  0.788  0.444  0.356- 194 1.09
  74  0.222  0.559  0.635- 195 1.09
  75  0.653  0.689  0.957- 196 1.08
  76  0.366  0.278  0.064- 197 1.09
  77  0.787  0.557  0.357- 198 1.09
  78  0.219  0.443  0.637- 199 1.09
  79  0.349  0.680  0.957- 200 1.08
  80  0.636  0.278  0.062- 201 1.09
  81  0.780  0.557  0.636- 202 1.09
  82  0.214  0.443  0.358- 203 1.09
  83  0.348  0.309  0.956- 204 1.08
  84  0.634  0.722  0.064- 205 1.09
  85  0.500  0.456  0.728- 254 0.97
  86  0.726  0.326  0.819- 118 1.40 120 1.41 134 1.47
  87  0.275  0.685  0.185- 121 1.40 119 1.40 135 1.46
  88  0.275  0.675  0.819- 122 1.40 128 1.41 136 1.47
  89  0.725  0.315  0.185- 129 1.40 123 1.40 137 1.46
  90  0.727  0.676  0.820- 130 1.40 124 1.41 138 1.47
  91  0.275  0.315  0.185- 125 1.40 131 1.40 139 1.46
  92  0.725  0.685  0.185- 132 1.40 126 1.40 141 1.46
  93  0.273  0.324  0.820- 127 1.40 133 1.41 140 1.47
  94  0.816  0.322  0.729- 110 1.40 118 1.40 142 1.46
  95  0.184  0.686  0.274- 111 1.40 119 1.40 143 1.46
  96  0.815  0.233  0.820- 110 1.40 120 1.41 144 1.47
  97  0.184  0.775  0.184- 121 1.40 111 1.40 145 1.46
  98  0.185  0.678  0.729- 112 1.40 122 1.40 147 1.46
  99  0.816  0.314  0.274- 113 1.40 123 1.40 146 1.47
 100  0.816  0.775  0.183- 132 1.40 114 1.40 148 1.46
 101  0.184  0.232  0.819- 115 1.40 133 1.41 149 1.47
 102  0.816  0.678  0.729- 116 1.40 130 1.40 150 1.46
 103  0.184  0.314  0.274- 117 1.40 131 1.40 151 1.46
 104  0.185  0.767  0.820- 112 1.40 128 1.41 152 1.47
 105  0.816  0.225  0.183- 129 1.40 113 1.40 153 1.46
 106  0.817  0.686  0.274- 114 1.40 126 1.40 154 1.46
 107  0.184  0.322  0.729- 115 1.40 127 1.40 155 1.46
 108  0.816  0.768  0.819- 116 1.40 124 1.41 156 1.47
 109  0.184  0.225  0.183- 125 1.40 117 1.40 157 1.46
 110  0.844  0.262  0.760-  13 1.09  94 1.40  96 1.40
 111  0.154  0.745  0.243-  14 1.09  97 1.40  95 1.40
 112  0.156  0.738  0.760-  15 1.09  98 1.40 104 1.40
 113  0.845  0.255  0.243-  16 1.09 105 1.40  99 1.40
 114  0.846  0.745  0.243-  17 1.09 106 1.40 100 1.40
 115  0.156  0.262  0.759-  18 1.09 107 1.40 101 1.40
 116  0.844  0.738  0.759-  19 1.09 102 1.40 108 1.40
 117  0.154  0.255  0.243-  20 1.09 109 1.40 103 1.40
 118  0.757  0.354  0.760-  21 1.09  94 1.40  86 1.40
 119  0.244  0.657  0.245-  22 1.09  87 1.40  95 1.40
 120  0.755  0.265  0.849-  23 1.09  86 1.41  96 1.41
 121  0.244  0.745  0.155-  24 1.09  97 1.40  87 1.40
 122  0.244  0.647  0.759-  25 1.09  98 1.40  88 1.40
 123  0.756  0.343  0.245-  26 1.09  89 1.40  99 1.40
 124  0.757  0.736  0.849-  27 1.09 108 1.41  90 1.41
 125  0.244  0.256  0.155-  28 1.09  91 1.40 109 1.40
 126  0.756  0.657  0.245-  29 1.09  92 1.40 106 1.40
 127  0.242  0.353  0.760-  30 1.09  93 1.40 107 1.40
 128  0.245  0.735  0.849-  31 1.09  88 1.41 104 1.41
 129  0.756  0.255  0.155-  32 1.09 105 1.40  89 1.40
 130  0.757  0.648  0.760-  33 1.09 102 1.40  90 1.40
 131  0.244  0.343  0.245-  34 1.09  91 1.40 103 1.40
 132  0.756  0.744  0.155-  35 1.09  92 1.40 100 1.40
 133  0.243  0.264  0.849-  36 1.09 101 1.41  93 1.41
 134  0.664  0.360  0.848- 192 1.40 158 1.41  86 1.47
 135  0.336  0.653  0.152- 159 1.40 193 1.41  87 1.46
 136  0.337  0.641  0.848- 200 1.40 160 1.41  88 1.47
 137  0.664  0.347  0.152- 161 1.40 201 1.41  89 1.46
 138  0.665  0.642  0.851- 196 1.40 162 1.41  90 1.47
 139  0.336  0.347  0.153- 163 1.40 197 1.41  91 1.46
 140  0.334  0.358  0.851- 204 1.40 164 1.41  93 1.47
 141  0.664  0.653  0.153- 165 1.40 205 1.41  92 1.46
 142  0.848  0.353  0.667- 190 1.40 166 1.40  94 1.46
 143  0.151  0.654  0.335- 191 1.40 167 1.41  95 1.46
 144  0.847  0.170  0.850- 168 1.40 182 1.41  96 1.47
 145  0.153  0.836  0.150- 183 1.40 169 1.41  97 1.46
 146  0.849  0.346  0.335- 194 1.40 170 1.41  99 1.47
 147  0.153  0.648  0.667- 195 1.40 171 1.41  98 1.46
 148  0.848  0.836  0.150- 186 1.40 172 1.41 100 1.46
 149  0.152  0.169  0.849- 173 1.40 187 1.41 101 1.47
 150  0.847  0.648  0.667- 202 1.40 174 1.40 102 1.46
 151  0.151  0.346  0.335- 203 1.40 175 1.41 103 1.46
 152  0.153  0.830  0.850- 176 1.40 184 1.41 104 1.47
 153  0.847  0.164  0.150- 185 1.40 177 1.41 105 1.46
 154  0.849  0.654  0.335- 198 1.40 178 1.41 106 1.46
 155  0.152  0.352  0.667- 199 1.40 179 1.40 107 1.46
 156  0.848  0.831  0.849- 180 1.40 188 1.41 108 1.47
 157  0.153  0.164  0.150- 189 1.40 181 1.41 109 1.46
 158  0.621  0.411  0.817-  37 1.08 206 1.34 134 1.41
 159  0.371  0.591  0.170-  38 1.09 207 1.35 135 1.40
 160  0.381  0.591  0.816-  39 1.08 208 1.34 136 1.41
 161  0.629  0.409  0.170-  40 1.09 209 1.35 137 1.40
 162  0.622  0.590  0.823-  41 1.08 210 1.34 138 1.41
 163  0.370  0.409  0.172-  42 1.09 211 1.35 139 1.40
 164  0.376  0.412  0.824-  43 1.09 212 1.34 140 1.41
 165  0.630  0.591  0.172-  44 1.09 213 1.35 141 1.40
 166  0.909  0.332  0.632-  45 1.09 214 1.35 142 1.40
 167  0.093  0.677  0.373-  46 1.09 215 1.35 143 1.41
 168  0.828  0.133  0.909-  47 1.09 216 1.35 144 1.40
 169  0.176  0.872  0.091-  48 1.09 217 1.35 145 1.41
 170  0.907  0.323  0.373-  49 1.09 218 1.35 146 1.41
 171  0.091  0.668  0.633-  50 1.09 219 1.35 147 1.41
 172  0.825  0.872  0.091-  51 1.09 220 1.35 148 1.41
 173  0.172  0.132  0.908-  52 1.09 221 1.35 149 1.40
 174  0.908  0.669  0.632-  53 1.09 222 1.35 150 1.40
 175  0.092  0.325  0.372-  54 1.09 223 1.35 151 1.41
 176  0.172  0.868  0.909-  55 1.09 224 1.35 152 1.40
 177  0.824  0.128  0.091-  56 1.09 225 1.35 153 1.41
 178  0.908  0.676  0.373-  57 1.09 226 1.35 154 1.41
 179  0.092  0.330  0.631-  58 1.09 227 1.35 155 1.40
 180  0.828  0.868  0.908-  59 1.09 228 1.35 156 1.40
 181  0.176  0.128  0.091-  60 1.09 229 1.35 157 1.41
 182  0.906  0.133  0.826-  61 1.09 230 1.35 144 1.41
 183  0.091  0.871  0.167-  62 1.09 231 1.35 145 1.40
 184  0.094  0.867  0.826-  63 1.09 232 1.35 152 1.41
 185  0.909  0.129  0.167-  64 1.09 233 1.35 153 1.40
 186  0.909  0.871  0.168-  65 1.09 234 1.35 148 1.40
 187  0.093  0.132  0.826-  66 1.09 235 1.35 149 1.41
 188  0.907  0.868  0.826-  67 1.09 236 1.35 156 1.41
 189  0.091  0.129  0.168-  68 1.09 237 1.35 157 1.40
 190  0.824  0.409  0.627-  69 1.09 238 1.35 142 1.40
 191  0.170  0.592  0.369-  70 1.09 239 1.35 143 1.40
 192  0.632  0.351  0.913-  71 1.08 240 1.36 134 1.40
 193  0.372  0.676  0.093-  72 1.09 241 1.35 135 1.41
 194  0.830  0.408  0.369-  73 1.09 242 1.35 146 1.40
 195  0.176  0.591  0.627-  74 1.09 243 1.35 147 1.40
 196  0.636  0.654  0.916-  75 1.08 244 1.36 138 1.40
 197  0.374  0.324  0.095-  76 1.09 245 1.35 139 1.41
 198  0.829  0.593  0.369-  77 1.09 246 1.35 154 1.40
 199  0.174  0.410  0.628-  78 1.09 247 1.35 155 1.40
 200  0.367  0.649  0.914-  79 1.08 248 1.36 136 1.40
 201  0.628  0.324  0.093-  80 1.09 249 1.35 137 1.41
 202  0.825  0.590  0.628-  81 1.09 250 1.35 150 1.40
 203  0.171  0.407  0.369-  82 1.09 251 1.35 151 1.40
 204  0.365  0.345  0.916-  83 1.08 252 1.36 140 1.40
 205  0.626  0.676  0.095-  84 1.09 253 1.35 141 1.41
 206  0.569  0.428  0.860- 158 1.34 240 1.36  12 1.92
 207  0.423  0.579  0.126- 159 1.35 241 1.37   3 2.11
 208  0.432  0.574  0.861- 160 1.34 248 1.36  12 1.92
 209  0.577  0.422  0.125- 161 1.35 249 1.37   3 2.11
 210  0.572  0.574  0.868- 162 1.34 244 1.35  12 1.99
 211  0.424  0.421  0.129- 163 1.35 245 1.37   3 2.10
 212  0.427  0.427  0.869- 164 1.34 252 1.36  12 2.01
 213  0.576  0.579  0.129- 165 1.35 253 1.37   3 2.10
 214  0.921  0.373  0.577- 166 1.35 238 1.37   5 2.11
 215  0.079  0.633  0.426- 167 1.35 239 1.37   4 2.11
 216  0.870  0.077  0.919- 168 1.35 230 1.38   1 2.11
 217  0.132  0.925  0.076- 169 1.35 231 1.37   2 2.11
 218  0.921  0.367  0.426- 170 1.35 242 1.37   5 2.11
 219  0.080  0.627  0.577- 171 1.35 243 1.37   4 2.11
 220  0.868  0.925  0.076- 172 1.35 234 1.37   1 2.11
 221  0.129  0.077  0.919- 173 1.35 235 1.37   2 2.11
 222  0.920  0.628  0.577- 174 1.35 250 1.37   4 2.11
 223  0.079  0.369  0.425- 175 1.35 251 1.37   5 2.11
 224  0.130  0.923  0.919- 176 1.35 232 1.38   2 2.11
 225  0.868  0.075  0.076- 177 1.35 233 1.37   1 2.11
 226  0.921  0.632  0.425- 178 1.35 246 1.37   4 2.11
 227  0.079  0.372  0.576- 179 1.35 247 1.37   5 2.11
 228  0.871  0.923  0.919- 180 1.35 236 1.37   1 2.10
 229  0.132  0.075  0.076- 181 1.35 237 1.37   2 2.11
 230  0.919  0.078  0.867- 182 1.35 216 1.38   8 2.15
 231  0.079  0.924  0.123- 183 1.35 217 1.37   9 2.10
 232  0.081  0.922  0.867- 184 1.35 224 1.38   8 2.15
 233  0.921  0.076  0.123- 185 1.35 225 1.37   9 2.10
 234  0.921  0.925  0.124- 186 1.35 220 1.37   9 2.10
 235  0.080  0.077  0.867- 187 1.35 221 1.37   8 2.13
 236  0.920  0.923  0.867- 188 1.35 228 1.37   8 2.13
 237  0.079  0.076  0.124- 189 1.35 229 1.37   9 2.10
 238  0.868  0.421  0.574- 190 1.35 214 1.37  10 2.10
 239  0.127  0.580  0.423- 191 1.35 215 1.37  11 2.11
 240  0.575  0.392  0.920- 192 1.36 206 1.36   7 2.13
 241  0.424  0.631  0.078- 193 1.35 207 1.37   6 2.10
 242  0.873  0.420  0.423- 194 1.35 218 1.37  10 2.11
 243  0.133  0.579  0.574- 195 1.35 219 1.37  11 2.10
 244  0.579  0.613  0.926- 210 1.35 196 1.36   6 2.09
 245  0.426  0.369  0.081- 197 1.35 211 1.37   7 2.11
 246  0.872  0.580  0.423- 198 1.35 226 1.37  10 2.11
 247  0.131  0.421  0.574- 199 1.35 227 1.37  11 2.11
 248  0.424  0.608  0.921- 208 1.36 200 1.36   6 2.13
 249  0.576  0.369  0.077- 201 1.35 209 1.37   7 2.10
 250  0.869  0.579  0.574- 202 1.35 222 1.37  10 2.11
 251  0.128  0.421  0.423- 203 1.35 223 1.37  11 2.11
 252  0.421  0.386  0.926- 212 1.36 204 1.36   7 2.08
 253  0.574  0.631  0.081- 205 1.35 213 1.37   6 2.11
 254  0.499  0.503  0.747-  85 0.97  12 2.05
 

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=    550
   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=  18054
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              11   1  73 120  48   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.50, 12.48, 12.38 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.00, 24.95, 24.77 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   142 NGY =  143 NGZ =  144
 SYSTEM =  unknown system                          
 POSCAR =  Mg Cu  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.  35.61 35.67 35.95*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   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=  -0.838E-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 =  24.30 63.55  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =   2.00 11.00  1.00  4.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     832.0000    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 =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.97       188.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.800986  1.513644  8.729208  0.641579
  Thomas-Fermi vector in A             =   1.908387
 
 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          134
 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 :     7103.51
      direct lattice vectors                 reciprocal lattice vectors
    19.150700000  0.000000000  0.000000000     0.052217412  0.000000091 -0.000001732
    -0.000033487 19.186500000  0.000000000     0.000000000  0.052119980 -0.000000364
     0.000641097  0.000134969 19.332699989     0.000000000  0.000000000  0.051725832

  length of vectors
    19.150700000 19.186500000 19.332700000     0.052217412  0.052119980  0.051725832


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7103.51
      direct lattice vectors                 reciprocal lattice vectors
    19.150700000  0.000000000  0.000000000     0.052217412  0.000000091 -0.000001732
    -0.000033487 19.186500000  0.000000000     0.000000000  0.052119980 -0.000000364
     0.000641097  0.000134969 19.332699989     0.000000000  0.000000000  0.051725832

  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) 
   0.86351785  0.00016238  0.99635643
   0.13647098  0.99985956  0.99637609
   0.50001153  0.50009600  0.13392490
   0.00008980  0.63555846  0.50147315
   0.99990919  0.36449860  0.50113331
   0.50013524  0.62485107  0.99992345
   0.49972125  0.37535273  0.99958257
   0.00000216  0.99996163  0.86114718
   0.00000615  0.00009031  0.12820299
   0.86464659  0.50004236  0.49792993
   0.13534270  0.50008666  0.49803287
   0.50031539  0.50074349  0.85285708
   0.88929208  0.23790741  0.73635188
   0.10719483  0.76783594  0.26480316
   0.11065879  0.76181797  0.73664361
   0.89253960  0.23225624  0.26468884
   0.89293843  0.76801784  0.26481919
   0.11000676  0.23736485  0.73532926
   0.88995567  0.76247313  0.73548806
   0.10720329  0.23213063  0.26474833
   0.73597523  0.40121077  0.73730364
   0.26751024  0.61080780  0.26832258
   0.73105290  0.24244543  0.89443896
   0.26683808  0.76663098  0.10868891
   0.26512177  0.59945954  0.73716139
   0.73217173  0.38922491  0.26811309
   0.73300150  0.75937244  0.89463603
   0.26696717  0.23356242  0.10861494
   0.73286346  0.61085418  0.26844466
   0.26413135  0.40015638  0.73801331
   0.26929470  0.75809289  0.89435051
   0.73301855  0.23338417  0.10848252
   0.73530977  0.60012876  0.73810746
   0.26728323  0.38929215  0.26827913
   0.73322469  0.76644074  0.10864597
   0.26666725  0.24101109  0.89469293
   0.62377789  0.43571869  0.76635804
   0.35959325  0.55589979  0.21240592
   0.38136981  0.56877892  0.76466246
   0.64012955  0.44416654  0.21202419
   0.62218424  0.56511171  0.77233289
   0.35830219  0.44420041  0.21387701
   0.37405411  0.43906838  0.77469624
   0.64193118  0.55578876  0.21387390
   0.94509944  0.29084684  0.64553166
   0.06082442  0.72273373  0.36502092
   0.78566573  0.14306999  0.94527666
   0.22237361  0.86285731  0.06030249
   0.93874194  0.27709174  0.36501885
   0.05542512  0.70951361  0.64556529
   0.77889534  0.86208126  0.05919401
   0.21454775  0.14219699  0.94396851
   0.94324337  0.71176989  0.64413352
   0.05876842  0.27972798  0.36354208
   0.21446123  0.85711059  0.94523579
   0.77745701  0.13706835  0.06028025
   0.94099958  0.72083449  0.36407072
   0.05702022  0.28757476  0.64353298
   0.78530569  0.85792107  0.94391678
   0.22124239  0.13788872  0.05920280
   0.93852099  0.14358036  0.78141336
   0.05450531  0.86012779  0.20896874
   0.06134280  0.85627939  0.78162233
   0.94543755  0.14008401  0.20880632
   0.94447117  0.86109095  0.21038241
   0.05956771  0.14287986  0.78209459
   0.94049446  0.85702157  0.78223528
   0.05560579  0.13910831  0.21033482
   0.77831817  0.44150180  0.63479390
   0.21160324  0.55594360  0.35646185
   0.64899183  0.31782144  0.95577338
   0.36383914  0.72221831  0.06225566
   0.78832296  0.44419367  0.35632116
   0.22190268  0.55854399  0.63488338
   0.65324345  0.68884741  0.95740688
   0.36630141  0.27802056  0.06375261
   0.78653780  0.55735604  0.35745292
   0.21906598  0.44345525  0.63653706
   0.34881436  0.68043420  0.95712394
   0.63648534  0.27806956  0.06162098
   0.78018980  0.55698612  0.63625360
   0.21399038  0.44254042  0.35773793
   0.34805764  0.30909863  0.95609098
   0.63358066  0.72230429  0.06413124
   0.49955034  0.45587480  0.72773384
   0.72580563  0.32553616  0.81893528
   0.27473431  0.68528731  0.18505796
   0.27488800  0.67513718  0.81878113
   0.72506916  0.31475126  0.18482830
   0.72667407  0.67610973  0.81971685
   0.27468666  0.31480129  0.18512313
   0.72549172  0.68525708  0.18521158
   0.27292085  0.32427276  0.81972409
   0.81590508  0.32249298  0.72896802
   0.18368714  0.68580684  0.27403260
   0.81478965  0.23307895  0.81979030
   0.18408404  0.77512862  0.18357291
   0.18458518  0.67770785  0.72900267
   0.81599602  0.31421692  0.27393070
   0.81610585  0.77505617  0.18346222
   0.18400386  0.23194952  0.81910804
   0.81585767  0.67829316  0.72889095
   0.18350216  0.31431178  0.27393328
   0.18533474  0.76704190  0.81988186
   0.81569237  0.22489851  0.18344153
   0.81665304  0.68583343  0.27402484
   0.18388589  0.32173151  0.72878439
   0.81590545  0.76809472  0.81921873
   0.18406533  0.22501838  0.18342963
   0.84375880  0.26246306  0.75977903
   0.15448674  0.74515348  0.24293554
   0.15640877  0.73752782  0.75993007
   0.84522774  0.25488949  0.24282020
   0.84574816  0.74519726  0.24288537
   0.15554952  0.26160517  0.75904969
   0.84433875  0.73834402  0.75919246
   0.15440443  0.25493327  0.24281709
   0.75721174  0.35352813  0.75955919
   0.24416471  0.65680854  0.24465750
   0.75520189  0.26514088  0.84855194
   0.24415584  0.74455628  0.15548940
   0.24355114  0.64699646  0.75942264
   0.75553033  0.34320470  0.24450180
   0.75658021  0.73649417  0.84857780
   0.24416282  0.25560102  0.15538337
   0.75620291  0.65681323  0.24472112
   0.24240443  0.35254671  0.75999110
   0.24515139  0.73531366  0.84850797
   0.75564439  0.25546082  0.15530836
   0.75719240  0.64768756  0.76003714
   0.24397200  0.34328444  0.24462439
   0.75602747  0.74443015  0.15542733
   0.24317100  0.26378315  0.84854418
   0.66369471  0.36001697  0.84810554
   0.33574408  0.65330099  0.15241017
   0.33709566  0.64089623  0.84805485
   0.66417959  0.34680632  0.15201498
   0.66537860  0.64248848  0.85104150
   0.33605108  0.34680944  0.15328019
   0.33410718  0.35803951  0.85113719
   0.66408244  0.65328535  0.15341882
   0.84762041  0.35254007  0.66687529
   0.15112070  0.65399759  0.33489011
   0.84699310  0.17034192  0.84988336
   0.15255483  0.83572198  0.15003233
   0.84858292  0.34599248  0.33481666
   0.15277322  0.64760274  0.66696375
   0.84757799  0.83572042  0.14999974
   0.15192767  0.16939230  0.84936765
   0.84744548  0.64797227  0.66682822
   0.15109615  0.34630312  0.33476493
   0.15298255  0.82968469  0.85000233
   0.84730059  0.16433481  0.14993560
   0.84905446  0.65391316  0.33489063
   0.15231790  0.35194538  0.66667460
   0.84806055  0.83060982  0.84945507
   0.15255784  0.16436087  0.14998784
   0.62091413  0.41095769  0.81669503
   0.37051182  0.59143132  0.17007299
   0.38124228  0.59133817  0.81612087
   0.62934905  0.40864812  0.16964418
   0.62214083  0.59017481  0.82263264
   0.37032764  0.40861735  0.17189994
   0.37632231  0.41173215  0.82377578
   0.62984118  0.59143860  0.17197081
   0.90897073  0.33237874  0.63240986
   0.09303177  0.67685610  0.37312171
   0.82782465  0.13259778  0.90918858
   0.17612310  0.87218344  0.09146110
   0.90663640  0.32305056  0.37306895
   0.09142835  0.66784795  0.63251124
   0.82461481  0.87184727  0.09097643
   0.17187946  0.13174354  0.90846804
   0.90809513  0.66917024  0.63176742
   0.09210484  0.32466420  0.37230806
   0.17221805  0.86751452  0.90922634
   0.82375034  0.12782257  0.09139386
   0.90784899  0.67572927  0.37263497
   0.09193274  0.33042841  0.63137482
   0.82803692  0.86833541  0.90847890
   0.17550042  0.12819210  0.09097643
   0.90562355  0.13292307  0.82594102
   0.09077276  0.87098467  0.16720996
   0.09427381  0.86700224  0.82611017
   0.90914834  0.12916360  0.16708271
   0.90880915  0.87149701  0.16799981
   0.09303392  0.13212199  0.82617379
   0.90698404  0.86782938  0.82627414
   0.09126907  0.12866064  0.16796102
   0.82424776  0.40923490  0.62714727
   0.16980389  0.59204494  0.36890812
   0.63244771  0.35068599  0.91316164
   0.37225442  0.67583913  0.09340392
   0.83003949  0.40800929  0.36880105
   0.17598352  0.59082508  0.62725848
   0.63580884  0.65432446  0.91647985
   0.37401661  0.32434666  0.09514812
   0.82923408  0.59258333  0.36938245
   0.17426523  0.40988848  0.62793816
   0.36662136  0.64879872  0.91409167
   0.62793273  0.32439775  0.09280907
   0.82526525  0.59024863  0.62788798
   0.17109854  0.40747193  0.36945228
   0.36462398  0.34487095  0.91586638
   0.62601061  0.67586674  0.09539692
   0.56886604  0.42798967  0.86023628
   0.42324818  0.57850171  0.12553911
   0.43199034  0.57358058  0.86065164
   0.57679845  0.42167686  0.12492358
   0.57197504  0.57393077  0.86844362
   0.42424306  0.42147774  0.12885112
   0.42720878  0.42725681  0.86914192
   0.57587852  0.57863407  0.12895819
   0.92063646  0.37318490  0.57674562
   0.07914793  0.63277943  0.42566946
   0.87045766  0.07737607  0.91897252
   0.13239476  0.92482057  0.07572817
   0.92062219  0.36714109  0.42557067
   0.07960446  0.62700764  0.57690442
   0.86821382  0.92477262  0.07571369
   0.12932809  0.07662346  0.91885924
   0.92049019  0.62803024  0.57655216
   0.07887857  0.36872815  0.42508962
   0.12954575  0.92271107  0.91901286
   0.86754552  0.07524665  0.07564748
   0.92111194  0.63163019  0.42536738
   0.07946932  0.37160880  0.57621853
   0.87057872  0.92346316  0.91884165
   0.13184709  0.07531440  0.07570851
   0.91925658  0.07753540  0.86679150
   0.07899252  0.92413277  0.12303196
   0.08066311  0.92243937  0.86691305
   0.92097906  0.07602864  0.12290885
   0.92085885  0.92458047  0.12385751
   0.07989142  0.07683334  0.86733255
   0.92007524  0.92317947  0.86736876
   0.07917586  0.07558300  0.12382544
   0.86756027  0.42121505  0.57354379
   0.12708978  0.57964261  0.42300972
   0.57516191  0.39174189  0.92026929
   0.42407804  0.63119587  0.07759340
   0.87278183  0.42037802  0.42288765
   0.13258949  0.57885349  0.57370724
   0.57920737  0.61296563  0.92639776
   0.42637243  0.36891143  0.08079006
   0.87195863  0.57959101  0.42328128
   0.13100545  0.42134952  0.57409415
   0.42411972  0.60796944  0.92146932
   0.57616030  0.36907928  0.07686717
   0.86862785  0.57863042  0.57415519
   0.12828840  0.42053699  0.42326266
   0.42092191  0.38649024  0.92605741
   0.57367821  0.63129331  0.08100265
   0.49884016  0.50294578  0.74660549
 
 position of ions in cartesian coordinates  (Angst):
  16.53761000  0.00325000 19.26226000
   2.61412000 19.18394000 19.26264000
   9.57564000  9.59511000  2.58913000
   0.00202000 12.19421000  9.69483000
  19.14927000  6.99352000  9.68826000
   9.57856000 11.98884000 19.33122000
   9.57064000  7.20184000 19.32463000
   0.00056000 19.18588000 16.64830000
   0.00020000  0.00175000  2.47851000
  16.55889000  9.59413000  9.62633000
   2.59221000  9.59498000  9.62832000
   9.58192000  9.60763000 16.48803000
  17.03103000  4.56471000 14.23567000
   2.05300000 14.73212000  5.11936000
   2.11964000 14.61672000 14.24131000
  17.09292000  4.45622000  5.11715000
  17.10054000 14.73561000  5.11967000
   2.10717000  4.55430000 14.21590000
  17.04372000 14.62929000 14.21897000
   2.05318000  4.45381000  5.11830000
  14.09490000  7.69793000 14.25407000
   5.12316000 11.71930000  5.18740000
  14.00074000  4.65180000 17.29192000
   5.11018000 14.70898000  2.10125000
   5.07772000 11.50163000 14.25132000
  14.02176000  7.46790000  5.18335000
  14.03804000 14.56982000 17.29573000
   5.11267000  4.48126000  2.09982000
  14.03500000 11.72019000  5.18976000
   5.05876000  7.67770000 14.26779000
   5.15773000 14.54527000 17.29021000
  14.03788000  4.47784000  2.09726000
  14.08215000 11.51447000 14.26961000
   5.11882000  7.46919000  5.18656000
  14.04181000 14.70533000  2.10042000
   5.10743000  4.62428000 17.29683000
  11.94626000  8.36002000 14.81577000
   6.88658000 10.66580000  4.10638000
   7.30397000 10.91298000 14.78299000
  12.25905000  8.52203000  4.09900000
  11.91574000 10.84262000 14.93128000
   6.86186000  8.52268000  4.13482000
   7.16388000  8.42429000 14.97697000
  12.29355000 10.66367000  4.13476000
  18.09972000  5.58042000 12.47987000
   1.16504000 13.86678000  7.05684000
  15.04665000  2.74514000 18.27475000
   4.25862000 16.55522000  1.16581000
  17.97779000  5.31647000  7.05680000
   1.06182000 13.61317000 12.48052000
  14.91640000 16.54033000  1.14438000
   4.10934000  2.72839000 18.24946000
  18.06416000 13.65646000 12.45284000
   1.12568000  5.36705000  7.02825000
   4.10766000 16.44508000 18.27396000
  14.88888000  2.62987000  1.16538000
  18.02101000 13.83034000  7.03847000
   1.09238000  5.51764000 12.44123000
  15.03973000 16.46063000 18.24846000
   4.23698000  2.64561000  1.14455000
  17.97383000  2.75491000 15.10683000
   1.04392000 16.50287000  4.03993000
   1.17523000 16.42911000 15.11087000
  18.10592000  2.68775000  4.03679000
  18.08739000 16.52135000  4.06726000
   1.14126000  2.74147000 15.12000000
  18.01160000 16.44335000 15.12272000
   1.06502000  2.66903000  4.06634000
  14.90573000  8.47096000 12.27228000
   4.05256000 10.66666000  6.89137000
  12.42925000  6.09801000 18.47768000
   6.96779000 13.85685000  1.20357000
  15.09715000  8.52257000  6.88865000
   4.24998000 10.71659000 12.27401000
  12.51066000 13.21670000 18.50926000
   7.01496000  5.33425000  1.23251000
  15.06296000 10.69376000  6.91053000
   4.19566000  8.50844000 12.30598000
   6.68063000 13.05528000 18.50379000
  12.18917000  5.33519000  1.19130000
  14.94157000 10.68670000 12.30050000
   4.09828000  8.49085000  6.91604000
   6.66615000  5.93065000 18.48382000
  12.13353000 13.85850000  1.23983000
   9.56719000  8.74674000 14.06906000
  13.90020000  6.24601000 15.83223000
   5.26145000 13.14829000  3.57767000
   5.26480000 12.95363000 15.82925000
  13.88569000  6.03900000  3.57323000
  13.91682000 12.97229000 15.84734000
   5.26055000  6.03996000  3.57893000
  13.89377000 13.14771000  3.58064000
   5.22714000  6.22177000 15.84748000
  15.62561000  6.18761000 14.09292000
   3.51789000 13.15827000  5.29779000
  15.60431000  4.47208000 15.84876000
   3.52543000 14.87203000  3.54896000
   3.53538000 13.00294000 14.09359000
  15.62706000  6.02876000  5.29582000
  15.62909000 14.87064000  3.54682000
   3.52432000  4.45041000 15.83557000
  15.62469000 13.01417000 14.09143000
   3.51436000  6.03058000  5.29587000
   3.54979000 14.71696000 15.85053000
  15.62119000  4.31504000  3.54642000
  15.63963000 13.15878000  5.29764000
   3.52200000  6.17300000 14.08937000
  15.62566000 14.73716000 15.83771000
   3.52509000  4.31734000  3.54619000
  16.15905000  5.03585000 14.68858000
   2.95866000 14.29692000  4.69660000
   2.99580000 14.15068000 14.69150000
  16.18685000  4.89047000  4.69437000
  16.19680000 14.29776000  4.69563000
   2.97936000  5.01939000 14.67448000
  16.17014000 14.16634000 14.67724000
   2.95710000  4.89131000  4.69431000
  14.50161000  6.78307000 14.68433000
   4.67606000 12.60189000  4.72989000
  14.46318000  5.08724000 16.40480000
   4.67583000 14.28545000  3.00603000
   4.66464000 12.41370000 14.68169000
  14.46908000  6.58493000  4.72688000
  14.48956000 14.13086000 16.40530000
   4.67598000  4.90411000  3.00398000
  14.48195000 12.60198000  4.73112000
   4.64269000  6.76424000 14.69268000
   4.69534000 14.10821000 16.40395000
  14.47121000  4.90142000  3.00253000
  14.50123000 12.42696000 14.69357000
   4.67238000  6.58646000  4.72925000
  14.47853000 14.28303000  3.00483000
   4.65743000  5.06119000 16.40465000
  12.71075000  6.90758000 16.39617000
   6.42981000 12.53458000  2.94650000
   6.45614000 12.29667000 16.39519000
  12.71959000  6.65402000  2.93886000
  12.74299000 12.32722000 16.45293000
   6.43570000  6.65408000  2.96332000
   6.39892000  6.86964000 16.45478000
  12.71772000 12.53428000  2.96600000
  16.23294000  6.76410000 12.89250000
   2.89426000 12.54797000  6.47433000
  16.22105000  3.26838000 16.43054000
   2.92160000 16.03460000  2.90053000
  16.25116000  6.63843000  6.47291000
   2.92612000 12.42532000 12.89421000
  16.23178000 16.03457000  2.89990000
   2.91006000  3.25016000 16.42057000
  16.22958000 12.43241000 12.89159000
   2.89380000  6.64439000  6.47191000
   2.93024000 15.91886000 16.43284000
  16.22649000  3.15303000  2.89866000
  16.26018000 12.54635000  6.47434000
   2.91741000  6.75269000 12.88862000
  16.24147000 15.93661000 16.42226000
   2.92168000  3.15353000  2.89967000
  11.89145000  7.88495000 15.78892000
   7.09565000 11.34752000  3.28797000
   7.30156000 11.34582000 15.77782000
  12.05257000  7.84055000  3.27968000
  11.91494000 11.32350000 15.90371000
   7.09213000  7.83996000  3.32329000
   7.20735000  7.89981000 15.92581000
  12.06199000 11.34766000  3.32466000
  17.40782000  6.37727000 12.22619000
   1.78184000 12.98655000  7.21345000
  15.85400000  2.54421000 17.57707000
   3.37291000 16.73416000  1.76819000
  17.36295000  6.19826000  7.21243000
   1.75130000 12.81375000 12.22815000
  15.79198000 16.72771000  1.75882000
   3.29219000  2.52782000 17.56314000
  17.39104000 12.83912000 12.21377000
   1.76410000  6.22922000  7.19772000
   3.29865000 16.64469000 17.57780000
  15.77545000  2.45248000  1.76689000
  17.38616000 12.96493000  7.20404000
   1.76097000  6.33985000 12.20618000
  15.85804000 16.66044000 17.56335000
   3.36101000  2.45957000  1.75882000
  17.34385000  2.55044000 15.96767000
   1.73844000 16.71117000  3.23262000
   1.80591000 16.63485000 15.97094000
  17.41093000  2.47822000  3.23016000
  17.40441000 16.72100000  3.24789000
   1.78219000  2.53507000 15.97217000
  17.36988000 16.65072000 15.97411000
   1.74797000  2.46857000  3.24714000
  15.78531000  7.85187000 12.12445000
   3.25208000 11.35932000  7.13199000
  12.11239000  6.72856000 17.65388000
   7.12897000 12.96700000  1.80575000
  15.89606000  7.82832000  7.12992000
   3.37059000 11.33595000 12.12660000
  12.17675000 12.55432000 17.71803000
   7.16273000  6.22309000  1.83947000
  15.88063000 11.36965000  7.14116000
   3.33769000  7.86441000 12.13974000
   7.02162000 12.44830000 17.67186000
  12.02540000  6.22407000  1.79425000
  15.80479000 11.32489000 12.13877000
   3.27688000  7.81801000  7.14251000
   6.98338000  6.61699000 17.70617000
  11.98858000 12.96753000  1.84428000
  10.89472000  8.21174000 16.63069000
   8.10556000 11.09944000  2.42701000
   8.27345000 11.00512000 16.63872000
  11.04616000  8.09052000  2.41511000
  10.95426000 11.01184000 16.78936000
   8.12462000  8.08670000  2.49104000
   8.18189000  8.19768000 16.80286000
  11.02854000 11.10198000  2.49311000
  17.63119000  7.16019000 11.15005000
   1.51599000 12.14088000  8.22934000
  16.67046000  1.48470000 17.76622000
   2.53547000 17.74408000  1.46403000
  17.63082000  7.04421000  8.22743000
   1.52483000 12.03016000 11.15312000
  16.62692000 17.74316000  1.46375000
   2.47731000  1.47026000 17.76403000
  17.62838000 12.04978000 11.14631000
   1.51084000  7.07466000  8.21813000
   2.48145000 17.70372000 17.76700000
  16.61415000  1.44373000  1.46247000
  17.64019000 12.11883000  8.22350000
   1.52225000  7.12995000 11.13986000
  16.67275000 17.71815000 17.76369000
   2.52501000  1.44503000  1.46365000
  17.60496000  1.48775000 16.75742000
   1.51281000 17.73089000  2.37854000
   1.54528000 17.69850000 16.75977000
  17.63747000  1.45874000  2.37616000
  17.63514000 17.73948000  2.39450000
   1.53053000  1.47428000 16.76788000
  17.62061000 17.71270000 16.76858000
   1.51635000  1.45019000  2.39388000
  16.61474000  8.08172000 11.08815000
   2.43411000 11.12137000  8.17792000
  11.01533000  7.51628000 17.79129000
   8.12142000 12.11045000  1.50009000
  16.71464000  8.06564000  8.17556000
   2.53953000 11.10625000 11.09131000
  11.09280000 11.76079000 17.90977000
   8.16537000  7.07813000  1.56189000
  16.69887000 11.12038000  8.18317000
   2.50920000  8.08430000 11.09879000
   8.12276000 11.66493000 17.81449000
  11.03391000  7.08135000  1.48605000
  16.63518000 11.10197000 11.09997000
   2.45707000  8.06869000  8.18281000
   8.06153000  7.41552000 17.90319000
  10.98637000 12.11232000  1.56600000
   9.55360000  9.64987000 14.43390000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   95676

 maximum and minimum number of plane-waves per node :      9570     9563

 maximum number of plane-waves:     95676
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 142
 NGY is ok and might be reduce to 142
 NGZ is ok and might be reduce to 142

 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   196558. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47160. kBytes
   fftplans  :      14923. kBytes
   grid      :      52987. kBytes
   one-center:        404. kBytes
   wavefun   :      51084. kBytes
 
     INWAV:  cpu time    6.7958: real time    6.8233
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          811 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.092
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0191: real time    0.0191


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


    POTLOK:  cpu time    0.8166: real time    0.8182
    SETDIJ:  cpu time    0.0462: real time    0.0463
    TRIAL :  cpu time   13.1832: real time   13.2407
    CORREC:  cpu time    4.4877: real time    4.5005
    CHARGE:  cpu time    1.1570: real time    1.1622
    --------------------------------------------
      LOOP:  cpu time   19.7127: real time   19.7901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1781342E+04  (-0.2983538E-08)
 number of electron     831.9999978 magnetization       0.0000001
 augmentation part       31.0381220 magnetization       0.0579983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.11460987
  Ewald energy   TEWEN  =     47015.27175328
  -Hartree energ DENC   =    -76507.54194270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2372.23835262
  PAW double counting   =     77359.72734933   -77051.49159351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8783.54805573
  atomic energy  EATOM  =     33343.88799170
  ---------------------------------------------------
  free energy    TOTEN  =     -1781.34153514 eV

  energy without entropy =    -1781.34153514  energy(sigma->0) =    -1781.34153514


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




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


    POTLOK:  cpu time    0.8200: real time    0.8212
    SETDIJ:  cpu time    0.0452: real time    0.0453
    TRIAL :  cpu time   13.0541: real time   13.0771
    CORREC:  cpu time    4.5731: real time    4.5798
    CHARGE:  cpu time    1.1574: real time    1.1597
    --------------------------------------------
      LOOP:  cpu time   19.6506: real time   19.6841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3870809E-08  (-0.2411271E-08)
 number of electron     831.9999978 magnetization       0.0000001
 augmentation part       31.0381238 magnetization       0.0579982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       470.11460987
  Ewald energy   TEWEN  =     47015.27175328
  -Hartree energ DENC   =    -76507.54196999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2372.23835153
  PAW double counting   =     77359.73506963   -77051.49932068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8783.54802048
  atomic energy  EATOM  =     33343.88799170
  ---------------------------------------------------
  free energy    TOTEN  =     -1781.34153514 eV

  energy without entropy =    -1781.34153514  energy(sigma->0) =    -1781.34153514


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


  average scaling for gradient   1.1302


 average (electrostatic) potential at core
  the test charge radii are     1.0714  0.9430  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -43.5344       2 -43.5313       3 -43.5798       4 -43.5309       5 -43.5369
       6 -43.6027       7 -43.6217       8 -43.7553       9 -43.4893      10 -43.5171
      11 -43.5113      12 -74.9319      13 -40.1271      14 -40.0848      15 -40.0921
      16 -40.0961      17 -40.0817      18 -40.0973      19 -40.0847      20 -40.0869
      21 -40.0957      22 -40.0926      23 -40.1249      24 -40.1099      25 -40.0254
      26 -40.1066      27 -40.0607      28 -40.1061      29 -40.0908      30 -40.0316
      31 -40.0762      32 -40.1256      33 -40.0041      34 -40.0957      35 -40.1003
      36 -40.0778      37 -40.6372      38 -40.7639      39 -40.3805      40 -40.7789
      41 -40.3368      42 -40.7519      43 -40.4543      44 -40.7484      45 -40.7215
      46 -40.6921      47 -40.7064      48 -40.7282      49 -40.7049      50 -40.7011
      51 -40.7259      52 -40.7083      53 -40.7068      54 -40.6925      55 -40.6871
      56 -40.7410      57 -40.6882      58 -40.7206      59 -40.7025      60 -40.7301
      61 -40.7071      62 -40.7290      63 -40.6897      64 -40.7365      65 -40.7360
      66 -40.7112      67 -40.7034      68 -40.7396      69 -40.6917      70 -40.7018
      71 -40.7818      72 -40.7718      73 -40.7132      74 -40.6638      75 -40.6438
      76 -40.7513      77 -40.7140      78 -40.6594      79 -40.6948      80 -40.7974
      81 -40.6507      82 -40.7162      83 -40.6715      84 -40.7428      85 -40.9136
      86 -57.0449      87 -56.9418      88 -56.9850      89 -56.9570      90 -56.9437
      91 -56.9337      92 -56.9283      93 -56.9632      94 -56.9726      95 -56.9457
      96 -57.0248      97 -56.9314      98 -56.9297      99 -56.9601     100 -56.9277
     101 -56.9668     102 -56.9162     103 -56.9437     104 -56.9816     105 -56.9440
     106 -56.9383     107 -56.9305     108 -56.9528     109 -56.9328     110 -56.5599
     111 -56.5132     112 -56.5187     113 -56.5255     114 -56.5086     115 -56.5132
     116 -56.5028     117 -56.5137     118 -56.5530     119 -56.5179     120 -56.6240
     121 -56.4985     122 -56.5003     123 -56.5326     124 -56.5322     125 -56.4986
     126 -56.5056     127 -56.4992     128 -56.5752     129 -56.5129     130 -56.4809
     131 -56.5106     132 -56.4932     133 -56.5470     134 -56.9375     135 -56.7367
     136 -56.8445     137 -56.7551     138 -56.7531     139 -56.7171     140 -56.7794
     141 -56.7110     142 -56.7061     143 -56.6901     144 -56.7499     145 -56.6931
     146 -56.7035     147 -56.6792     148 -56.6922     149 -56.7337     150 -56.6717
     151 -56.6949     152 -56.7267     153 -56.7029     154 -56.6899     155 -56.6816
     156 -56.7254     157 -56.6959     158 -57.4991     159 -57.2891     160 -57.3615
     161 -57.3056     162 -57.2433     163 -57.2673     164 -57.2828     165 -57.2620
     166 -57.2515     167 -57.2353     168 -57.2660     169 -57.2466     170 -57.2486
     171 -57.2291     172 -57.2470     173 -57.2621     174 -57.2232     175 -57.2396
     176 -57.2459     177 -57.2565     178 -57.2345     179 -57.2335     180 -57.2554
     181 -57.2503     182 -57.2732     183 -57.2407     184 -57.2544     185 -57.2498
     186 -57.2416     187 -57.2717     188 -57.2649     189 -57.2450     190 -57.2371
     191 -57.2299     192 -57.4631     193 -57.2959     194 -57.2423     195 -57.2118
     196 -57.2845     197 -57.2734     198 -57.2334     199 -57.2137     200 -57.3800
     201 -57.3174     202 -57.2055     203 -57.2375     204 -57.3018     205 -57.2654
     206 -72.9474     207 -71.9961     208 -72.8434     209 -72.0117     210 -72.5590
     211 -71.9805     212 -72.5160     213 -71.9749     214 -71.9485     215 -71.9203
     216 -71.9502     217 -71.9366     218 -71.9327     219 -71.9287     220 -71.9386
     221 -71.9585     222 -71.9227     223 -71.9274     224 -71.9351     225 -71.9447
     226 -71.9218     227 -71.9305     228 -71.9548     229 -71.9407     230 -71.9703
     231 -71.9403     232 -71.9559     233 -71.9485     234 -71.9407     235 -71.9810
     236 -71.9758     237 -71.9436     238 -71.9296     239 -71.9309     240 -72.3041
     241 -71.9944     242 -71.9422     243 -71.9089     244 -72.1112     245 -71.9576
     246 -71.9348     247 -71.9142     248 -72.2269     249 -72.0174     250 -71.9056
     251 -71.9370     252 -72.1160     253 -71.9489     254 -76.3754
 
 
 
 E-fermi :  -2.8585     XC(G=0):  -3.8013     alpha+bet : -2.8616


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1037      1.00000
      2     -24.0225      1.00000
      3     -23.8653      1.00000
      4     -23.8407      1.00000
      5     -23.6516      1.00000
      6     -23.6190      1.00000
      7     -23.6056      1.00000
      8     -23.5809      1.00000
      9     -23.5750      1.00000
     10     -23.5515      1.00000
     11     -23.5512      1.00000
     12     -23.5458      1.00000
     13     -23.5411      1.00000
     14     -23.5245      1.00000
     15     -23.5167      1.00000
     16     -23.5163      1.00000
     17     -23.5017      1.00000
     18     -23.4818      1.00000
     19     -23.4786      1.00000
     20     -23.4620      1.00000
     21     -23.4586      1.00000
     22     -23.4518      1.00000
     23     -23.4392      1.00000
     24     -23.4297      1.00000
     25     -19.9393      1.00000
     26     -19.4205      1.00000
     27     -19.4135      1.00000
     28     -19.4020      1.00000
     29     -19.3993      1.00000
     30     -19.3953      1.00000
     31     -19.3740      1.00000
     32     -19.3701      1.00000
     33     -19.3570      1.00000
     34     -18.0921      1.00000
     35     -17.9854      1.00000
     36     -17.9294      1.00000
     37     -17.8720      1.00000
     38     -17.8605      1.00000
     39     -17.8541      1.00000
     40     -17.8451      1.00000
     41     -17.8331      1.00000
     42     -17.8315      1.00000
     43     -17.8247      1.00000
     44     -17.8206      1.00000
     45     -17.8173      1.00000
     46     -17.8114      1.00000
     47     -17.8051      1.00000
     48     -17.8022      1.00000
     49     -17.7974      1.00000
     50     -17.7930      1.00000
     51     -17.7873      1.00000
     52     -17.7797      1.00000
     53     -17.7751      1.00000
     54     -17.7661      1.00000
     55     -17.7570      1.00000
     56     -17.7491      1.00000
     57     -17.7420      1.00000
     58     -17.7374      1.00000
     59     -17.7297      1.00000
     60     -17.7111      1.00000
     61     -17.7010      1.00000
     62     -17.6962      1.00000
     63     -17.6886      1.00000
     64     -17.6533      1.00000
     65     -17.6498      1.00000
     66     -17.6451      1.00000
     67     -17.6378      1.00000
     68     -17.6296      1.00000
     69     -17.6085      1.00000
     70     -17.5816      1.00000
     71     -17.5663      1.00000
     72     -17.5372      1.00000
     73     -17.5201      1.00000
     74     -16.8714      1.00000
     75     -16.8099      1.00000
     76     -16.7843      1.00000
     77     -16.7718      1.00000
     78     -16.7337      1.00000
     79     -16.7267      1.00000
     80     -16.7129      1.00000
     81     -16.6708      1.00000
     82     -15.9325      1.00000
     83     -15.8768      1.00000
     84     -15.8466      1.00000
     85     -15.8410      1.00000
     86     -15.8259      1.00000
     87     -15.8155      1.00000
     88     -15.8068      1.00000
     89     -15.7951      1.00000
     90     -15.7817      1.00000
     91     -15.7763      1.00000
     92     -15.7671      1.00000
     93     -15.7600      1.00000
     94     -15.7450      1.00000
     95     -15.7352      1.00000
     96     -15.7245      1.00000
     97     -15.7111      1.00000
     98     -13.6356      1.00000
     99     -13.5897      1.00000
    100     -13.5791      1.00000
    101     -13.5677      1.00000
    102     -13.5449      1.00000
    103     -13.5315      1.00000
    104     -13.5241      1.00000
    105     -13.5133      1.00000
    106     -13.5025      1.00000
    107     -13.4989      1.00000
    108     -13.4894      1.00000
    109     -13.4696      1.00000
    110     -13.4623      1.00000
    111     -13.4484      1.00000
    112     -13.4395      1.00000
    113     -13.4141      1.00000
    114     -13.0164      1.00000
    115     -12.9320      1.00000
    116     -12.9071      1.00000
    117     -12.8975      1.00000
    118     -12.8108      1.00000
    119     -12.7988      1.00000
    120     -12.7833      1.00000
    121     -12.6782      1.00000
    122     -12.4284      1.00000
    123     -12.3314      1.00000
    124     -12.2923      1.00000
    125     -12.2694      1.00000
    126     -12.2557      1.00000
    127     -12.2433      1.00000
    128     -12.2054      1.00000
    129     -12.1776      1.00000
    130     -12.1716      1.00000
    131     -12.1653      1.00000
    132     -12.1550      1.00000
    133     -12.1381      1.00000
    134     -12.1194      1.00000
    135     -12.1100      1.00000
    136     -12.1060      1.00000
    137     -12.0634      1.00000
    138     -12.0300      1.00000
    139     -12.0257      1.00000
    140     -12.0124      1.00000
    141     -12.0052      1.00000
    142     -12.0011      1.00000
    143     -11.9798      1.00000
    144     -11.9418      1.00000
    145     -11.9238      1.00000
    146     -11.8336      1.00000
    147     -11.7345      1.00000
    148     -11.6988      1.00000
    149     -11.6379      1.00000
    150     -11.6201      1.00000
    151     -11.5991      1.00000
    152     -11.5879      1.00000
    153     -11.5680      1.00000
    154     -11.5618      1.00000
    155     -11.5374      1.00000
    156     -11.4901      1.00000
    157     -11.4841      1.00000
    158     -11.4762      1.00000
    159     -11.4614      1.00000
    160     -11.4516      1.00000
    161     -11.4391      1.00000
    162     -11.4235      1.00000
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    448       1.0398      0.00000
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    450       1.0717      0.00000
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    549       3.6347      0.00000
    550       3.6536      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1033      1.00000
      2     -24.0174      1.00000
      3     -23.8296      1.00000
      4     -23.8097      1.00000
      5     -23.6515      1.00000
      6     -23.6189      1.00000
      7     -23.6056      1.00000
      8     -23.5809      1.00000
      9     -23.5750      1.00000
     10     -23.5515      1.00000
     11     -23.5512      1.00000
     12     -23.5458      1.00000
     13     -23.5410      1.00000
     14     -23.5245      1.00000
     15     -23.5167      1.00000
     16     -23.5162      1.00000
     17     -23.5017      1.00000
     18     -23.4819      1.00000
     19     -23.4786      1.00000
     20     -23.4620      1.00000
     21     -23.4586      1.00000
     22     -23.4519      1.00000
     23     -23.4392      1.00000
     24     -23.4297      1.00000
     25     -20.2766      1.00000
     26     -19.4201      1.00000
     27     -19.4135      1.00000
     28     -19.4020      1.00000
     29     -19.3993      1.00000
     30     -19.3953      1.00000
     31     -19.3738      1.00000
     32     -19.3696      1.00000
     33     -19.3573      1.00000
     34     -18.0906      1.00000
     35     -17.9801      1.00000
     36     -17.9288      1.00000
     37     -17.8710      1.00000
     38     -17.8595      1.00000
     39     -17.8539      1.00000
     40     -17.8369      1.00000
     41     -17.8312      1.00000
     42     -17.8304      1.00000
     43     -17.8215      1.00000
     44     -17.8175      1.00000
     45     -17.8165      1.00000
     46     -17.8073      1.00000
     47     -17.8013      1.00000
     48     -17.8008      1.00000
     49     -17.7964      1.00000
     50     -17.7876      1.00000
     51     -17.7852      1.00000
     52     -17.7771      1.00000
     53     -17.7732      1.00000
     54     -17.7591      1.00000
     55     -17.7561      1.00000
     56     -17.7488      1.00000
     57     -17.7417      1.00000
     58     -17.7345      1.00000
     59     -17.7282      1.00000
     60     -17.7110      1.00000
     61     -17.7010      1.00000
     62     -17.6962      1.00000
     63     -17.6884      1.00000
     64     -17.6499      1.00000
     65     -17.6482      1.00000
     66     -17.6450      1.00000
     67     -17.6378      1.00000
     68     -17.6294      1.00000
     69     -17.6053      1.00000
     70     -17.5816      1.00000
     71     -17.5663      1.00000
     72     -17.5372      1.00000
     73     -17.5201      1.00000
     74     -16.8703      1.00000
     75     -16.8096      1.00000
     76     -16.7840      1.00000
     77     -16.7677      1.00000
     78     -16.7333      1.00000
     79     -16.7238      1.00000
     80     -16.7109      1.00000
     81     -16.6699      1.00000
     82     -15.9317      1.00000
     83     -15.8756      1.00000
     84     -15.8466      1.00000
     85     -15.8410      1.00000
     86     -15.8224      1.00000
     87     -15.8151      1.00000
     88     -15.8048      1.00000
     89     -15.7921      1.00000
     90     -15.7813      1.00000
     91     -15.7757      1.00000
     92     -15.7670      1.00000
     93     -15.7592      1.00000
     94     -15.7445      1.00000
     95     -15.7351      1.00000
     96     -15.7244      1.00000
     97     -15.7110      1.00000
     98     -13.6350      1.00000
     99     -13.5891      1.00000
    100     -13.5786      1.00000
    101     -13.5671      1.00000
    102     -13.5442      1.00000
    103     -13.5304      1.00000
    104     -13.5228      1.00000
    105     -13.5130      1.00000
    106     -13.5009      1.00000
    107     -13.4984      1.00000
    108     -13.4864      1.00000
    109     -13.4690      1.00000
    110     -13.4616      1.00000
    111     -13.4468      1.00000
    112     -13.4389      1.00000
    113     -13.4132      1.00000
    114     -13.0154      1.00000
    115     -12.9322      1.00000
    116     -12.9063      1.00000
    117     -12.8945      1.00000
    118     -12.8105      1.00000
    119     -12.7968      1.00000
    120     -12.7806      1.00000
    121     -12.6770      1.00000
    122     -12.4239      1.00000
    123     -12.3310      1.00000
    124     -12.2912      1.00000
    125     -12.2685      1.00000
    126     -12.2523      1.00000
    127     -12.2428      1.00000
    128     -12.2046      1.00000
    129     -12.1730      1.00000
    130     -12.1677      1.00000
    131     -12.1631      1.00000
    132     -12.1543      1.00000
    133     -12.1376      1.00000
    134     -12.1192      1.00000
    135     -12.1099      1.00000
    136     -12.1042      1.00000
    137     -12.0622      1.00000
    138     -12.0270      1.00000
    139     -12.0242      1.00000
    140     -12.0075      1.00000
    141     -12.0050      1.00000
    142     -12.0008      1.00000
    143     -11.9734      1.00000
    144     -11.9410      1.00000
    145     -11.9232      1.00000
    146     -11.8286      1.00000
    147     -11.7342      1.00000
    148     -11.6985      1.00000
    149     -11.6372      1.00000
    150     -11.6191      1.00000
    151     -11.5930      1.00000
    152     -11.5867      1.00000
    153     -11.5675      1.00000
    154     -11.5613      1.00000
    155     -11.5271      1.00000
    156     -11.4891      1.00000
    157     -11.4837      1.00000
    158     -11.4750      1.00000
    159     -11.4605      1.00000
    160     -11.4504      1.00000
    161     -11.4371      1.00000
    162     -11.4209      1.00000
    163     -11.4140      1.00000
    164     -11.3555      1.00000
    165     -11.3179      1.00000
    166     -11.2651      1.00000
    167     -11.2421      1.00000
    168     -11.2357      1.00000
    169     -11.1142      1.00000
    170     -10.7067      1.00000
    171     -10.5757      1.00000
    172     -10.5172      1.00000
    173     -10.5018      1.00000
    174     -10.4400      1.00000
    175     -10.3525      1.00000
    176     -10.3077      1.00000
    177     -10.2900      1.00000
    178     -10.2608      1.00000
    179     -10.2183      1.00000
    180     -10.2143      1.00000
    181     -10.1666      1.00000
    182     -10.1206      1.00000
    183     -10.0953      1.00000
    184     -10.0140      1.00000
    185      -9.9405      1.00000
    186      -9.8459      1.00000
    187      -9.7685      1.00000
    188      -9.7537      1.00000
    189      -9.7418      1.00000
    190      -9.6910      1.00000
    191      -9.6792      1.00000
    192      -9.6688      1.00000
    193      -9.6189      1.00000
    194      -9.2774      1.00000
    195      -9.1854      1.00000
    196      -9.1290      1.00000
    197      -9.1101      1.00000
    198      -9.1029      1.00000
    199      -9.0936      1.00000
    200      -9.0755      1.00000
    201      -9.0480      1.00000
    202      -9.0421      1.00000
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    222      -8.5115      1.00000
    223      -8.4998      1.00000
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    225      -8.4776      1.00000
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    229      -8.3506      1.00000
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    248      -7.9999      1.00000
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    250      -7.9951      1.00000
    251      -7.9919      1.00000
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    384      -4.1000      1.00000
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    386      -4.0309      1.00000
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    388      -4.0065      1.00000
    389      -3.9590      1.00000
    390      -3.8873      1.00000
    391      -3.8627      1.00000
    392      -3.8534      1.00000
    393      -3.8383      1.00000
    394      -3.8150      1.00000
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    396      -3.6802      1.00000
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    398      -3.5610      1.00000
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    400      -3.2735      1.00000
    401      -3.2307      1.00000
    402      -3.2168      1.00000
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    404      -3.1429      1.00000
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    406      -3.1047      1.00000
    407      -3.0701      1.00000
    408      -3.0646      1.00000
    409      -3.0472      1.00000
    410      -3.0294      1.00000
    411      -3.0281      1.00000
    412      -2.9965      1.00000
    413      -2.9869      1.00000
    414      -2.9691      1.00000
    415      -2.9425      1.00000
    416      -2.9161      1.00000
    417      -2.6337      0.00000
    418      -0.2557      0.00000
    419      -0.2052      0.00000
    420      -0.0076      0.00000
    421       0.2537      0.00000
    422       0.2711      0.00000
    423       0.2865      0.00000
    424       0.2934      0.00000
    425       0.3222      0.00000
    426       0.3981      0.00000
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    428       0.4148      0.00000
    429       0.4167      0.00000
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    431       0.4365      0.00000
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    435       0.5359      0.00000
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    444       0.8922      0.00000
    445       0.8984      0.00000
    446       0.9228      0.00000
    447       0.9542      0.00000
    448       1.0402      0.00000
    449       1.0655      0.00000
    450       1.0739      0.00000
    451       1.1084      0.00000
    452       1.1548      0.00000
    453       1.1667      0.00000
    454       1.1749      0.00000
    455       1.2078      0.00000
    456       1.2158      0.00000
    457       1.2939      0.00000
    458       1.3763      0.00000
    459       1.3801      0.00000
    460       1.3884      0.00000
    461       1.4351      0.00000
    462       1.4523      0.00000
    463       1.4825      0.00000
    464       1.4870      0.00000
    465       1.5096      0.00000
    466       1.5256      0.00000
    467       1.5300      0.00000
    468       1.5490      0.00000
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    470       1.5623      0.00000
    471       1.5945      0.00000
    472       1.6188      0.00000
    473       1.6200      0.00000
    474       1.6236      0.00000
    475       1.6570      0.00000
    476       1.6701      0.00000
    477       1.7520      0.00000
    478       1.7737      0.00000
    479       1.8121      0.00000
    480       1.8183      0.00000
    481       1.8217      0.00000
    482       1.8303      0.00000
    483       1.8843      0.00000
    484       1.9029      0.00000
    485       1.9225      0.00000
    486       1.9298      0.00000
    487       1.9348      0.00000
    488       1.9425      0.00000
    489       1.9791      0.00000
    490       1.9933      0.00000
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    492       2.1762      0.00000
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    498       2.4060      0.00000
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    500       2.4757      0.00000
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    502       2.5195      0.00000
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    504       2.5406      0.00000
    505       2.6199      0.00000
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    507       2.7448      0.00000
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    511       2.8211      0.00000
    512       2.8419      0.00000
    513       2.8638      0.00000
    514       2.8803      0.00000
    515       2.9012      0.00000
    516       3.0004      0.00000
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    518       3.0491      0.00000
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    520       3.0745      0.00000
    521       3.0818      0.00000
    522       3.1524      0.00000
    523       3.1770      0.00000
    524       3.2129      0.00000
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    526       3.2218      0.00000
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    529       3.2641      0.00000
    530       3.2841      0.00000
    531       3.3110      0.00000
    532       3.3303      0.00000
    533       3.3563      0.00000
    534       3.3616      0.00000
    535       3.3843      0.00000
    536       3.3905      0.00000
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    538       3.4316      0.00000
    539       3.4362      0.00000
    540       3.4476      0.00000
    541       3.4665      0.00000
    542       3.4828      0.00000
    543       3.4970      0.00000
    544       3.5052      0.00000
    545       3.5303      0.00000
    546       3.5522      0.00000
    547       3.5895      0.00000
    548       3.5993      0.00000
    549       3.6321      0.00000
    550       3.6708      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
  3.024   9.773  -0.000  -0.000  -0.001  -0.000  -0.000  -0.003
  9.773  31.352  -0.000  -0.000  -0.006  -0.000  -0.001  -0.013
 -0.000  -0.000   6.812   0.000   0.000  10.296  -0.000   0.000
 -0.000  -0.000   0.000   6.811   0.000  -0.000  10.294   0.001
 -0.001  -0.006   0.000   0.000   6.829   0.000   0.001  10.332
 -0.000  -0.000  10.296  -0.000   0.000  14.596  -0.000   0.000
 -0.000  -0.001  -0.000  10.294   0.001  -0.000  14.592   0.002
 -0.003  -0.013   0.000   0.001  10.332   0.000   0.002  14.657
  0.000   0.000  -0.006   0.000  -0.000  -0.007   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.007  -0.017   0.000  -0.000   0.003   0.000  -0.000   0.003
  0.001   0.001   0.000  -0.004  -0.000   0.000  -0.005  -0.000
  0.010   0.027   0.000   0.000  -0.003   0.000   0.000  -0.004
 pseudopotential strength for first ion, spin component:           2
  3.024   9.773  -0.000  -0.000  -0.001  -0.000  -0.000  -0.003
  9.773  31.352  -0.000  -0.000  -0.006  -0.000  -0.001  -0.013
 -0.000  -0.000   6.812   0.000   0.000  10.296  -0.000   0.000
 -0.000  -0.000   0.000   6.811   0.000  -0.000  10.294   0.001
 -0.001  -0.006   0.000   0.000   6.829   0.000   0.001  10.332
 -0.000  -0.000  10.296  -0.000   0.000  14.596  -0.000   0.000
 -0.000  -0.001  -0.000  10.294   0.001  -0.000  14.592   0.002
 -0.003  -0.013   0.000   0.001  10.332   0.000   0.002  14.657
  0.000   0.000  -0.006   0.000  -0.000  -0.007   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.007  -0.017   0.000  -0.000   0.003   0.000  -0.000   0.003
  0.001   0.001   0.000  -0.004  -0.000   0.000  -0.005  -0.000
  0.010   0.027   0.000   0.000  -0.003   0.000   0.000  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.042  -0.040   0.000   0.001   0.025  -0.000  -0.000  -0.003  -0.001   0.002   0.059  -0.004  -0.086
 -0.040   0.002  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.002   0.000   0.003
  0.000  -0.000   0.145   0.001  -0.000  -0.014  -0.000   0.000   0.008  -0.000  -0.000  -0.000  -0.000
  0.001  -0.000   0.001   0.151  -0.003  -0.000  -0.015   0.000  -0.000   0.000   0.002   0.006   0.000
  0.025  -0.001  -0.000  -0.003   0.012   0.000   0.000  -0.001  -0.000  -0.000  -0.004  -0.001  -0.004
 -0.000   0.000  -0.014  -0.000   0.000   0.001   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.015   0.000   0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.001  -0.000
 -0.003   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   0.008  -0.000  -0.000  -0.001   0.000   0.000   0.003  -0.002  -0.000  -0.000   0.000
  0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.073   0.000  -0.000  -0.000
  0.059  -0.002  -0.000   0.002  -0.004   0.000  -0.000   0.000  -0.000   0.000   0.010  -0.000  -0.002
 -0.004   0.000  -0.000   0.006  -0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.004   0.000
 -0.086   0.003  -0.000   0.000  -0.004   0.000  -0.000   0.000   0.000  -0.000  -0.002   0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.157   0.156   0.054   0.367
  2        0.157   0.156   0.054   0.367
  3        0.159   0.158   0.055   0.373
  4        0.157   0.155   0.053   0.365
  5        0.157   0.155   0.053   0.365
  6        0.156   0.155   0.054   0.365
  7        0.156   0.156   0.054   0.366
  8        0.151   0.145   0.049   0.345
  9        0.159   0.159   0.055   0.373
 10        0.157   0.156   0.054   0.367
 11        0.157   0.156   0.054   0.367
 12        0.425   0.544   8.994   9.962
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.698
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.698
 19        0.652   0.046   0.000   0.698
 20        0.651   0.045   0.000   0.696
 21        0.651   0.046   0.000   0.696
 22        0.651   0.045   0.000   0.696
 23        0.649   0.045   0.000   0.694
 24        0.652   0.046   0.000   0.698
 25        0.650   0.046   0.000   0.696
 26        0.651   0.045   0.000   0.696
 27        0.650   0.045   0.000   0.695
 28        0.652   0.046   0.000   0.698
 29        0.651   0.046   0.000   0.697
 30        0.650   0.046   0.000   0.696
 31        0.649   0.045   0.000   0.694
 32        0.652   0.046   0.000   0.698
 33        0.650   0.046   0.000   0.696
 34        0.651   0.046   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.695
 37        0.639   0.049   0.000   0.688
 38        0.648   0.047   0.000   0.695
 39        0.635   0.049   0.000   0.684
 40        0.648   0.047   0.000   0.695
 41        0.638   0.049   0.000   0.686
 42        0.648   0.047   0.000   0.695
 43        0.640   0.048   0.000   0.688
 44        0.649   0.047   0.000   0.695
 45        0.648   0.047   0.000   0.695
 46        0.648   0.047   0.000   0.694
 47        0.648   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.695
 51        0.648   0.047   0.000   0.695
 52        0.648   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.648   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.695
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.695
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.694
 67        0.648   0.047   0.000   0.694
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.695
 70        0.648   0.047   0.000   0.695
 71        0.645   0.048   0.000   0.693
 72        0.647   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.695
 75        0.646   0.048   0.000   0.694
 76        0.648   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.645   0.048   0.000   0.693
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.647   0.047   0.000   0.694
 85        0.635   0.119   0.000   0.754
 86        0.857   1.760   0.000   2.617
 87        0.860   1.771   0.000   2.631
 88        0.857   1.759   0.000   2.617
 89        0.860   1.771   0.000   2.631
 90        0.858   1.762   0.000   2.620
 91        0.861   1.772   0.000   2.633
 92        0.861   1.772   0.000   2.633
 93        0.858   1.762   0.000   2.620
 94        0.860   1.770   0.000   2.630
 95        0.859   1.766   0.000   2.626
 96        0.857   1.758   0.000   2.615
 97        0.860   1.772   0.000   2.632
 98        0.860   1.770   0.000   2.630
 99        0.859   1.766   0.000   2.625
100        0.860   1.771   0.000   2.632
101        0.858   1.763   0.000   2.620
102        0.860   1.769   0.000   2.629
103        0.859   1.767   0.000   2.627
104        0.857   1.758   0.000   2.615
105        0.861   1.772   0.000   2.632
106        0.859   1.767   0.000   2.627
107        0.860   1.769   0.000   2.629
108        0.858   1.763   0.000   2.621
109        0.860   1.771   0.000   2.632
110        0.866   1.778   0.000   2.643
111        0.864   1.778   0.000   2.642
112        0.866   1.778   0.000   2.644
113        0.864   1.778   0.000   2.642
114        0.864   1.778   0.000   2.642
115        0.865   1.779   0.000   2.644
116        0.865   1.778   0.000   2.644
117        0.864   1.778   0.000   2.642
118        0.866   1.778   0.000   2.644
119        0.864   1.777   0.000   2.641
120        0.861   1.766   0.000   2.627
121        0.866   1.783   0.000   2.649
122        0.866   1.778   0.000   2.643
123        0.864   1.777   0.000   2.641
124        0.863   1.771   0.000   2.634
125        0.866   1.782   0.000   2.648
126        0.864   1.779   0.000   2.643
127        0.865   1.777   0.000   2.643
128        0.861   1.767   0.000   2.628
129        0.866   1.783   0.000   2.649
130        0.865   1.777   0.000   2.642
131        0.864   1.779   0.000   2.643
132        0.866   1.782   0.000   2.648
133        0.862   1.771   0.000   2.633
134        0.858   1.784   0.000   2.642
135        0.860   1.797   0.000   2.658
136        0.857   1.783   0.000   2.641
137        0.860   1.797   0.000   2.658
138        0.858   1.787   0.000   2.645
139        0.861   1.798   0.000   2.659
140        0.858   1.787   0.000   2.645
141        0.861   1.798   0.000   2.659
142        0.860   1.797   0.000   2.657
143        0.860   1.796   0.000   2.656
144        0.857   1.788   0.000   2.645
145        0.861   1.799   0.000   2.660
146        0.860   1.795   0.000   2.655
147        0.860   1.797   0.000   2.657
148        0.861   1.799   0.000   2.660
149        0.858   1.791   0.000   2.649
150        0.860   1.797   0.000   2.657
151        0.860   1.796   0.000   2.656
152        0.857   1.788   0.000   2.645
153        0.861   1.799   0.000   2.660
154        0.860   1.796   0.000   2.656
155        0.860   1.797   0.000   2.657
156        0.858   1.791   0.000   2.649
157        0.861   1.799   0.000   2.660
158        0.867   1.766   0.000   2.632
159        0.867   1.772   0.000   2.639
160        0.867   1.765   0.000   2.632
161        0.867   1.772   0.000   2.639
162        0.868   1.767   0.000   2.635
163        0.867   1.774   0.000   2.641
164        0.867   1.768   0.000   2.635
165        0.867   1.774   0.000   2.641
166        0.867   1.771   0.000   2.638
167        0.867   1.771   0.000   2.638
168        0.867   1.769   0.000   2.636
169        0.867   1.773   0.000   2.640
170        0.867   1.771   0.000   2.638
171        0.867   1.771   0.000   2.638
172        0.867   1.772   0.000   2.640
173        0.867   1.770   0.000   2.637
174        0.867   1.772   0.000   2.639
175        0.867   1.770   0.000   2.637
176        0.867   1.769   0.000   2.636
177        0.867   1.773   0.000   2.641
178        0.867   1.771   0.000   2.637
179        0.867   1.772   0.000   2.639
180        0.867   1.770   0.000   2.637
181        0.867   1.772   0.000   2.639
182        0.866   1.766   0.000   2.632
183        0.867   1.773   0.000   2.641
184        0.866   1.766   0.000   2.632
185        0.867   1.773   0.000   2.641
186        0.867   1.774   0.000   2.642
187        0.866   1.767   0.000   2.634
188        0.866   1.767   0.000   2.634
189        0.867   1.774   0.000   2.641
190        0.868   1.773   0.000   2.641
191        0.867   1.772   0.000   2.639
192        0.866   1.764   0.000   2.630
193        0.867   1.774   0.000   2.641
194        0.867   1.772   0.000   2.639
195        0.868   1.773   0.000   2.640
196        0.866   1.765   0.000   2.631
197        0.867   1.773   0.000   2.640
198        0.867   1.773   0.000   2.640
199        0.867   1.772   0.000   2.639
200        0.866   1.763   0.000   2.629
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.867   1.772   0.000   2.640
204        0.866   1.766   0.000   2.633
205        0.867   1.773   0.000   2.640
206        1.230   2.620   0.000   3.850
207        1.243   2.619   0.000   3.862
208        1.231   2.623   0.000   3.854
209        1.243   2.619   0.000   3.862
210        1.235   2.617   0.000   3.852
211        1.243   2.622   0.000   3.865
212        1.236   2.613   0.000   3.849
213        1.243   2.622   0.000   3.865
214        1.243   2.616   0.000   3.859
215        1.244   2.618   0.000   3.862
216        1.243   2.614   0.000   3.857
217        1.244   2.620   0.000   3.865
218        1.244   2.618   0.000   3.862
219        1.243   2.616   0.000   3.859
220        1.244   2.619   0.000   3.863
221        1.243   2.616   0.000   3.859
222        1.243   2.617   0.000   3.860
223        1.244   2.617   0.000   3.861
224        1.243   2.615   0.000   3.858
225        1.244   2.620   0.000   3.865
226        1.244   2.617   0.000   3.861
227        1.243   2.618   0.000   3.861
228        1.243   2.617   0.000   3.860
229        1.244   2.619   0.000   3.863
230        1.243   2.609   0.000   3.852
231        1.244   2.620   0.000   3.863
232        1.243   2.609   0.000   3.852
233        1.244   2.620   0.000   3.863
234        1.244   2.621   0.000   3.864
235        1.243   2.612   0.000   3.855
236        1.243   2.613   0.000   3.855
237        1.244   2.621   0.000   3.864
238        1.244   2.619   0.000   3.863
239        1.243   2.617   0.000   3.861
240        1.242   2.618   0.000   3.860
241        1.244   2.623   0.000   3.867
242        1.243   2.617   0.000   3.860
243        1.244   2.619   0.000   3.863
244        1.243   2.627   0.000   3.870
245        1.245   2.620   0.000   3.864
246        1.243   2.619   0.000   3.862
247        1.244   2.617   0.000   3.861
248        1.242   2.619   0.000   3.861
249        1.244   2.623   0.000   3.867
250        1.244   2.617   0.000   3.861
251        1.244   2.619   0.000   3.862
252        1.243   2.629   0.000   3.871
253        1.245   2.620   0.000   3.864
254        1.569   3.450   0.000   5.019
------------------------------------------------
tot      214.287 347.942   9.583 571.812
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2       -0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6       -0.000   0.000   0.000   0.000
  7       -0.000   0.000   0.000   0.000
  8       -0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12       -0.001  -0.009   0.102   0.093
 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        0.001   0.000   0.000   0.001
 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        0.001  -0.000   0.000   0.001
 84        0.000   0.000   0.000   0.000
 85        0.003  -0.003   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   0.001
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.001   0.000   0.001
113       -0.000  -0.000   0.000  -0.000
114        0.000   0.000   0.000   0.000
115       -0.000  -0.001   0.000  -0.001
116       -0.000  -0.001   0.000  -0.002
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  -0.001   0.000  -0.001
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  -0.001   0.000  -0.000
134        0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136        0.000   0.001   0.000   0.001
137        0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.001
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.001   0.000   0.001
141       -0.000  -0.000   0.000  -0.000
142        0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158        0.000   0.001   0.000   0.002
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.002   0.000   0.002
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   0.001   0.000   0.001
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.000   0.000   0.000
174       -0.000  -0.000   0.000  -0.000
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187        0.000   0.000   0.000   0.000
188        0.000   0.000   0.000   0.000
189        0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.001   0.000  -0.001
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196        0.001   0.002   0.000   0.003
197        0.000   0.000   0.000   0.000
198        0.000  -0.000   0.000  -0.000
199        0.000  -0.000   0.000  -0.000
200       -0.000  -0.001   0.000  -0.002
201       -0.000  -0.000   0.000  -0.000
202        0.000  -0.000   0.000  -0.000
203        0.000  -0.000   0.000  -0.000
204        0.001   0.002   0.000   0.003
205        0.000   0.000   0.000   0.000
206       -0.001  -0.002   0.000  -0.003
207       -0.000  -0.000   0.000  -0.000
208        0.002   0.009   0.000   0.011
209       -0.000  -0.000   0.000  -0.000
210        0.012   0.044   0.000   0.056
211        0.000   0.000   0.000   0.000
212        0.014   0.047   0.000   0.061
213        0.000  -0.000   0.000  -0.000
214       -0.000  -0.000   0.000  -0.000
215       -0.000  -0.000   0.000  -0.000
216       -0.000   0.000   0.000   0.000
217        0.000  -0.000   0.000  -0.000
218       -0.000  -0.000   0.000  -0.000
219       -0.000  -0.000   0.000  -0.000
220       -0.000   0.000   0.000  -0.000
221        0.000   0.000   0.000   0.000
222       -0.000  -0.000   0.000  -0.000
223       -0.000  -0.000   0.000  -0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226       -0.000  -0.000   0.000  -0.000
227       -0.000  -0.000   0.000  -0.000
228       -0.000  -0.000   0.000  -0.000
229       -0.000  -0.000   0.000  -0.000
230        0.000  -0.000   0.000  -0.000
231       -0.000  -0.000   0.000  -0.000
232       -0.000  -0.000   0.000  -0.000
233       -0.000  -0.000   0.000  -0.000
234       -0.000  -0.000   0.000  -0.000
235       -0.000  -0.000   0.000  -0.000
236        0.000   0.000   0.000   0.000
237       -0.000  -0.000   0.000  -0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240       -0.002  -0.004   0.000  -0.005
241        0.000  -0.000   0.000   0.000
242       -0.000  -0.000   0.000  -0.000
243       -0.000  -0.000   0.000  -0.000
244        0.003   0.005   0.000   0.007
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247       -0.000  -0.000   0.000  -0.000
248       -0.002  -0.004   0.000  -0.005
249        0.000   0.000   0.000   0.000
250       -0.000  -0.000   0.000  -0.000
251       -0.000  -0.000   0.000  -0.000
252        0.003   0.005   0.000   0.008
253       -0.000   0.000   0.000   0.000
254       -0.003  -0.195   0.000  -0.198
------------------------------------------------
tot        0.035  -0.100   0.102   0.038
 
    FORLOC:  cpu time    0.2798: real time    0.2810
    FORNL :  cpu time   16.4940: real time   16.5127
    STRESS:  cpu time   21.5397: real time   21.6580
    FORCOR:  cpu time    0.9266: real time    0.9275
    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)  -15.21161

 E6    (eV) :   -10.5970
 E8    (eV) :    -4.6146
 % E8        : 30.34
    FORVDW:  cpu time    3.0206: real time    3.0242

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   470.11461   470.11461   470.11461
  Ewald   18863.64069 12134.72805 16016.62849   -19.38615    14.06405    -1.38408
  Hartree 28734.76978 22221.61713 25551.15506    11.01284    -7.39167    -2.20047
  E(xc)   -3212.55514 -3213.52667 -3211.15728    -0.14237     0.10481     0.00318
  Local  -57031.05773-43800.83679-50960.65017     2.94159    -0.53429     3.83903
  n-local -1207.99941 -1209.71815 -1208.99901    -0.86355    -0.37860     0.06196
  augment   112.67533   111.36648   119.29526     2.45440    -0.51438    -0.21565
  Kinetic 13269.49947 13286.54964 13228.48750     5.82665    -5.33813    -0.16165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.05503    -6.25961    -5.94921     0.00348    -0.01267    -0.00002
  -------------------------------------------------------------------------------------
  Total      -6.96743    -5.96532    -1.07475     1.84689    -0.00087    -0.05770
  in kB      -1.57148    -1.34546    -0.24241     0.41656    -0.00020    -0.01301
  external pressure =       -1.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7103.51
      direct lattice vectors                 reciprocal lattice vectors
    19.150700000  0.000000000  0.000000000     0.052217412  0.000000091 -0.000001732
    -0.000033487 19.186500000  0.000000000     0.000000000  0.052119980 -0.000000364
     0.000641097  0.000134969 19.332699989     0.000000000  0.000000000  0.051725832

  length of vectors
    19.150700000 19.186500000 19.332700000     0.052217412  0.052119980  0.051725832


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.729E+02 0.619E-01 0.376E+01   -.723E+02 -.536E-01 -.372E+01   -.875E+00 -.882E-02 -.432E-01
   -.729E+02 -.148E+00 0.373E+01   0.723E+02 0.124E+00 -.370E+01   0.878E+00 0.279E-01 -.363E-01
   -.411E-01 0.153E+00 -.893E+02   0.295E-01 -.140E+00 0.884E+02   0.144E-01 -.148E-01 0.114E+01
   -.601E-01 -.766E+02 0.902E+00   0.520E-01 0.760E+02 -.968E+00   0.119E-01 0.861E+00 0.856E-01
   0.108E+00 0.766E+02 0.126E+01   -.894E-01 -.760E+02 -.131E+01   -.215E-01 -.856E+00 0.703E-01
   0.139E+01 -.884E+02 -.177E+02   -.119E+01 0.880E+02 0.179E+02   -.244E+00 0.533E+00 -.301E+00
   -.165E+01 0.881E+02 -.175E+02   0.138E+01 -.877E+02 0.178E+02   0.330E+00 -.492E+00 -.275E+00
   0.135E-01 -.671E-01 0.771E+02   -.777E-02 0.530E-01 -.766E+02   -.732E-02 0.178E-01 -.799E+00
   0.101E-01 -.969E-01 -.701E+02   -.704E-02 0.894E-01 0.695E+02   -.333E-02 0.716E-02 0.853E+00
   0.708E+02 -.340E-01 0.599E+01   -.701E+02 0.512E-01 -.590E+01   -.881E+00 -.197E-01 -.103E+00
   -.708E+02 0.909E-01 0.584E+01   0.701E+02 -.841E-01 -.576E+01   0.885E+00 -.749E-02 -.965E-01
   0.109E+01 0.486E+01 0.259E+03   -.125E+01 -.461E+01 -.263E+03   0.148E+00 -.255E+00 0.394E+01
   -.413E+02 0.476E+02 0.456E+02   0.459E+02 -.501E+02 -.480E+02   -.455E+01 0.246E+01 0.237E+01
   0.434E+02 -.448E+02 -.438E+02   -.481E+02 0.470E+02 0.460E+02   0.472E+01 -.226E+01 -.220E+01
   0.417E+02 -.472E+02 0.453E+02   -.463E+02 0.497E+02 -.476E+02   0.457E+01 -.243E+01 0.236E+01
   -.434E+02 0.447E+02 -.438E+02   0.481E+02 -.470E+02 0.460E+02   -.473E+01 0.226E+01 -.220E+01
   -.433E+02 -.448E+02 -.441E+02   0.480E+02 0.471E+02 0.463E+02   -.471E+01 -.228E+01 -.221E+01
   0.414E+02 0.479E+02 0.457E+02   -.459E+02 -.503E+02 -.481E+02   0.455E+01 0.243E+01 0.240E+01
   -.415E+02 -.477E+02 0.457E+02   0.461E+02 0.501E+02 -.481E+02   -.456E+01 -.242E+01 0.239E+01
   0.433E+02 0.448E+02 -.441E+02   -.480E+02 -.471E+02 0.463E+02   0.471E+01 0.227E+01 -.221E+01
   0.315E+02 -.396E+02 0.444E+02   -.336E+02 0.444E+02 -.466E+02   0.211E+01 -.481E+01 0.223E+01
   -.448E+02 0.398E+02 -.470E+02   0.471E+02 -.443E+02 0.494E+02   -.234E+01 0.459E+01 -.239E+01
   0.420E+02 0.488E+02 -.427E+02   -.445E+02 -.511E+02 0.473E+02   0.241E+01 0.227E+01 -.460E+01
   -.425E+02 -.451E+02 0.410E+02   0.448E+02 0.473E+02 -.457E+02   -.226E+01 -.221E+01 0.473E+01
   -.319E+02 0.394E+02 0.448E+02   0.341E+02 -.442E+02 -.470E+02   -.216E+01 0.480E+01 0.223E+01
   0.448E+02 -.397E+02 -.471E+02   -.471E+02 0.443E+02 0.494E+02   0.234E+01 -.459E+01 -.239E+01
   0.415E+02 -.488E+02 -.426E+02   -.439E+02 0.511E+02 0.472E+02   0.236E+01 -.229E+01 -.463E+01
   -.425E+02 0.450E+02 0.410E+02   0.448E+02 -.472E+02 -.457E+02   -.227E+01 0.220E+01 0.473E+01
   0.445E+02 0.398E+02 -.470E+02   -.469E+02 -.444E+02 0.494E+02   0.234E+01 0.459E+01 -.240E+01
   -.326E+02 -.392E+02 0.445E+02   0.348E+02 0.440E+02 -.467E+02   -.217E+01 -.480E+01 0.220E+01
   -.422E+02 -.491E+02 -.426E+02   0.446E+02 0.513E+02 0.472E+02   -.241E+01 -.228E+01 -.460E+01
   0.425E+02 0.451E+02 0.410E+02   -.447E+02 -.473E+02 -.458E+02   0.225E+01 0.221E+01 0.473E+01
   0.326E+02 0.391E+02 0.446E+02   -.348E+02 -.439E+02 -.468E+02   0.219E+01 0.479E+01 0.220E+01
   -.445E+02 -.398E+02 -.469E+02   0.468E+02 0.444E+02 0.493E+02   -.233E+01 -.460E+01 -.239E+01
   0.425E+02 -.449E+02 0.410E+02   -.448E+02 0.471E+02 -.457E+02   0.227E+01 -.220E+01 0.473E+01
   -.412E+02 0.486E+02 -.427E+02   0.436E+02 -.508E+02 0.474E+02   -.235E+01 0.228E+01 -.464E+01
   -.133E+02 -.200E+01 0.106E+03   0.135E+02 0.462E+01 -.111E+03   -.242E+00 -.264E+01 0.537E+01
   0.572E+01 0.284E+02 -.864E+02   -.692E+01 -.320E+02 0.908E+02   0.120E+01 0.362E+01 -.441E+01
   0.994E+01 -.291E+01 0.109E+03   -.977E+01 0.533E+00 -.114E+03   -.153E+00 0.240E+01 0.553E+01
   -.565E+01 -.282E+02 -.865E+02   0.683E+01 0.318E+02 0.909E+02   -.119E+01 -.362E+01 -.441E+01
   -.127E+02 0.271E+00 0.105E+03   0.126E+02 -.290E+01 -.111E+03   0.121E+00 0.264E+01 0.540E+01
   0.642E+01 -.291E+02 -.859E+02   -.773E+01 0.327E+02 0.903E+02   0.131E+01 -.363E+01 -.437E+01
   0.164E+02 -.434E+01 0.102E+03   -.166E+02 0.723E+01 -.107E+03   0.170E+00 -.289E+01 0.522E+01
   -.655E+01 0.293E+02 -.858E+02   0.786E+01 -.329E+02 0.902E+02   -.132E+01 0.363E+01 -.436E+01
   -.305E+02 0.831E+02 -.603E+01   0.342E+02 -.874E+02 0.747E+01   -.368E+01 0.428E+01 -.143E+01
   0.255E+02 -.907E+02 -.201E+01   -.287E+02 0.954E+02 0.112E+01   0.326E+01 -.473E+01 0.897E+00
   0.820E+02 -.223E+01 -.293E+02   -.864E+02 0.339E+01 0.330E+02   0.434E+01 -.115E+01 -.372E+01
   -.886E+02 -.225E+01 0.247E+02   0.933E+02 0.124E+01 -.279E+02   -.476E+01 0.101E+01 0.318E+01
   -.254E+02 0.908E+02 -.214E+01   0.286E+02 -.955E+02 0.125E+01   -.325E+01 0.474E+01 0.891E+00
   0.305E+02 -.833E+02 -.579E+01   -.341E+02 0.876E+02 0.722E+01   0.367E+01 -.429E+01 -.143E+01
   0.875E+02 -.133E+01 0.254E+02   -.923E+02 0.276E+00 -.287E+02   0.471E+01 0.106E+01 0.325E+01
   -.826E+02 -.154E+01 -.288E+02   0.870E+02 0.269E+01 0.325E+02   -.439E+01 -.115E+01 -.365E+01
   -.297E+02 -.850E+02 -.400E+01   0.333E+02 0.894E+02 0.535E+01   -.357E+01 -.439E+01 -.135E+01
   0.268E+02 0.889E+02 -.333E+00   -.302E+02 -.936E+02 -.637E+00   0.339E+01 0.463E+01 0.970E+00
   -.821E+02 0.207E+01 -.293E+02   0.865E+02 -.321E+01 0.330E+02   -.435E+01 0.115E+01 -.371E+01
   0.887E+02 0.237E+01 0.247E+02   -.934E+02 -.137E+01 -.278E+02   0.477E+01 -.100E+01 0.317E+01
   -.265E+02 -.893E+02 -.735E+00   0.299E+02 0.940E+02 -.214E+00   -.337E+01 -.465E+01 0.949E+00
   0.294E+02 0.856E+02 -.354E+01   -.329E+02 -.900E+02 0.486E+01   0.355E+01 0.442E+01 -.133E+01
   0.827E+02 0.142E+01 -.288E+02   -.871E+02 -.257E+01 0.324E+02   0.440E+01 0.115E+01 -.365E+01
   -.876E+02 0.143E+01 0.254E+02   0.923E+02 -.376E+00 -.287E+02   -.471E+01 -.105E+01 0.324E+01
   -.271E+02 0.594E+00 0.866E+02   0.304E+02 0.558E+00 -.912E+02   -.334E+01 -.115E+01 0.462E+01
   0.301E+02 0.371E+01 -.834E+02   -.337E+02 -.491E+01 0.877E+02   0.369E+01 0.119E+01 -.435E+01
   0.272E+02 -.424E+00 0.865E+02   -.305E+02 -.737E+00 -.911E+02   0.335E+01 0.116E+01 0.461E+01
   -.301E+02 -.386E+01 -.833E+02   0.338E+02 0.506E+01 0.876E+02   -.370E+01 -.120E+01 -.435E+01
   -.295E+02 0.259E+01 -.846E+02   0.331E+02 -.373E+01 0.890E+02   -.362E+01 0.114E+01 -.442E+01
   0.278E+02 0.103E+00 0.862E+02   -.312E+02 0.106E+01 -.908E+02   0.340E+01 -.117E+01 0.457E+01
   -.279E+02 0.272E-01 0.861E+02   0.313E+02 -.120E+01 -.907E+02   -.341E+01 0.117E+01 0.457E+01
   0.295E+02 -.267E+01 -.845E+02   -.331E+02 0.382E+01 0.889E+02   0.362E+01 -.115E+01 -.442E+01
   0.852E+02 -.229E+02 0.671E+01   -.899E+02 0.262E+02 -.586E+01   0.475E+01 -.328E+01 -.851E+00
   -.802E+02 0.300E+02 0.653E+01   0.845E+02 -.337E+02 -.789E+01   -.430E+01 0.368E+01 0.136E+01
   -.248E+02 0.726E+02 -.389E+02   0.266E+02 -.760E+02 0.433E+02   -.182E+01 0.339E+01 -.448E+01
   -.119E+01 -.942E+02 0.240E+02   0.300E+00 0.990E+02 -.272E+02   0.889E+00 -.480E+01 0.316E+01
   0.801E+02 -.301E+02 0.658E+01   -.844E+02 0.338E+02 -.795E+01   0.429E+01 -.369E+01 0.137E+01
   -.851E+02 0.230E+02 0.671E+01   0.899E+02 -.263E+02 -.586E+01   -.475E+01 0.328E+01 -.851E+00
   -.237E+02 -.742E+02 -.384E+02   0.256E+02 0.778E+02 0.427E+02   -.190E+01 -.355E+01 -.429E+01
   -.199E+01 0.948E+02 0.230E+02   0.117E+01 -.996E+02 -.262E+02   0.820E+00 0.479E+01 0.319E+01
   0.817E+02 0.292E+02 0.508E+01   -.861E+02 -.328E+02 -.638E+01   0.440E+01 0.359E+01 0.131E+01
   -.833E+02 -.242E+02 0.443E+01   0.879E+02 0.276E+02 -.347E+01   -.463E+01 -.342E+01 -.958E+00
   0.272E+02 -.700E+02 -.396E+02   -.291E+02 0.733E+02 0.442E+02   0.195E+01 -.325E+01 -.452E+01
   0.943E+00 0.940E+02 0.242E+02   -.377E-01 -.988E+02 -.273E+02   -.904E+00 0.480E+01 0.316E+01
   0.837E+02 0.239E+02 0.495E+01   -.884E+02 -.273E+02 -.401E+01   0.466E+01 0.339E+01 -.933E+00
   -.821E+02 -.290E+02 0.469E+01   0.865E+02 0.325E+02 -.597E+01   -.442E+01 -.357E+01 0.128E+01
   0.217E+02 0.764E+02 -.376E+02   -.235E+02 -.801E+02 0.418E+02   0.181E+01 0.368E+01 -.422E+01
   0.224E+01 -.950E+02 0.229E+02   -.144E+01 0.998E+02 -.260E+02   -.803E+00 -.481E+01 0.317E+01
   -.140E+00 0.934E+02 0.120E+03   0.233E+00 -.101E+03 -.123E+03   -.103E+00 0.740E+01 0.311E+01
   0.440E+02 0.745E+02 0.387E+02   -.431E+02 -.750E+02 -.389E+02   -.840E+00 0.472E+00 0.306E+00
   -.706E+02 -.550E+02 -.624E+02   0.699E+02 0.553E+02 0.628E+02   0.701E+00 -.309E+00 -.418E+00
   -.448E+02 -.756E+02 0.402E+02   0.440E+02 0.760E+02 -.405E+02   0.772E+00 -.433E+00 0.300E+00
   0.707E+02 0.551E+02 -.626E+02   -.700E+02 -.554E+02 0.630E+02   -.710E+00 0.309E+00 -.421E+00
   0.449E+02 -.727E+02 0.428E+02   -.442E+02 0.731E+02 -.431E+02   -.689E+00 -.355E+00 0.332E+00
   -.695E+02 0.555E+02 -.610E+02   0.688E+02 -.559E+02 0.613E+02   0.691E+00 0.316E+00 -.378E+00
   0.694E+02 -.553E+02 -.609E+02   -.687E+02 0.556E+02 0.613E+02   -.690E+00 -.315E+00 -.380E+00
   -.448E+02 0.718E+02 0.423E+02   0.441E+02 -.722E+02 -.427E+02   0.705E+00 0.363E+00 0.330E+00
   0.327E+02 0.612E+02 0.747E+02   -.330E+02 -.615E+02 -.741E+02   0.303E+00 0.289E+00 -.602E+00
   -.455E+02 -.539E+02 -.775E+02   0.458E+02 0.542E+02 0.769E+02   -.304E+00 -.317E+00 0.657E+00
   0.415E+02 0.838E+02 0.381E+02   -.419E+02 -.831E+02 -.383E+02   0.318E+00 -.660E+00 0.166E+00
   -.442E+02 -.783E+02 -.570E+02   0.445E+02 0.776E+02 0.574E+02   -.290E+00 0.644E+00 -.398E+00
   -.330E+02 -.609E+02 0.751E+02   0.333E+02 0.612E+02 -.745E+02   -.347E+00 -.287E+00 -.626E+00
   0.458E+02 0.538E+02 -.779E+02   -.461E+02 -.541E+02 0.772E+02   0.303E+00 0.313E+00 0.658E+00
   0.440E+02 -.778E+02 -.563E+02   -.442E+02 0.772E+02 0.567E+02   0.297E+00 0.654E+00 -.389E+00
   -.404E+02 0.841E+02 0.419E+02   0.408E+02 -.834E+02 -.421E+02   -.336E+00 -.704E+00 0.229E+00
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   0.164E+03 0.676E+02 0.113E+03   -.167E+03 -.869E+02 -.130E+03   0.348E+01 0.194E+02 0.173E+02
   -.157E+03 -.850E+02 -.810E+02   0.159E+03 0.106E+03 0.967E+02   -.259E+01 -.207E+02 -.158E+02
   -.164E+02 0.214E+03 -.168E+03   0.297E+02 -.215E+03 0.191E+03   -.134E+02 0.652E+00 -.231E+02
   0.857E+02 -.200E+03 0.477E+02   -.103E+03 0.204E+03 -.675E+02   0.171E+02 -.377E+01 0.199E+02
   0.152E+01 -.522E+02 0.616E+03   -.222E+01 0.883E+02 -.613E+03   0.696E+00 -.361E+02 -.359E+01
 -----------------------------------------------------------------------------------------------
   0.200E+00 0.297E+02 -.215E+02   -.976E-12 0.853E-12 0.102E-11   -.201E+00 -.297E+02 0.215E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     16.53761      0.00325     19.26226        -0.000380      0.001343     -0.000848
      2.61412     19.18394     19.26264         0.000545     -0.000857      0.000408
      9.57564      9.59511      2.58913         0.000204      0.000560     -0.000047
      0.00202     12.19421      9.69483         0.001994      0.000817      0.002071
     19.14927      6.99352      9.68826         0.000785     -0.000696      0.000160
      9.57856     11.98884     19.33122         0.000518     -0.001802      0.001006
      9.57064      7.20184     19.32463         0.000633      0.001810      0.001446
      0.00056     19.18588     16.64830        -0.000401      0.000877     -0.000238
      0.00020      0.00175      2.47851         0.000281     -0.001582      0.001246
     16.55889      9.59413      9.62633        -0.000292      0.000689      0.001548
      2.59221      9.59498      9.62832         0.000112      0.000656      0.001031
      9.58192      9.60763     16.48803         0.001220     -0.001037     -0.008474
     17.03103      4.56471     14.23567         0.002297      0.002530      0.004934
      2.05300     14.73212      5.11936         0.001092     -0.001186      0.001440
      2.11964     14.61672     14.24131        -0.001947     -0.003298      0.005158
     17.09292      4.45622      5.11715        -0.001093     -0.001070      0.001695
     17.10054     14.73561      5.11967         0.001755     -0.000034     -0.000637
      2.10717      4.55430     14.21590        -0.000934     -0.001124     -0.000512
     17.04372     14.62929     14.21897         0.000578      0.000171      0.001784
      2.05318      4.45381      5.11830        -0.001809      0.000076     -0.000238
     14.09490      7.69793     14.25407        -0.001623      0.001420     -0.000632
      5.12316     11.71930      5.18740        -0.000717     -0.001000     -0.000854
     14.00074      4.65180     17.29192        -0.005190      0.003908     -0.001053
      5.11018     14.70898      2.10125        -0.000521     -0.000859     -0.000027
      5.07772     11.50163     14.25132         0.003514      0.002132     -0.002910
     14.02176      7.46790      5.18335        -0.000141      0.002490      0.000887
     14.03804     14.56982     17.29573        -0.000342      0.001706      0.001876
      5.11267      4.48126      2.09982         0.000875     -0.001194      0.000780
     14.03500     11.72019      5.18976         0.000418     -0.000202      0.000598
      5.05876      7.67770     14.26779         0.001963      0.000152      0.000565
      5.15773     14.54527     17.29021         0.007475      0.000382     -0.000784
     14.03788      4.47784      2.09726         0.000712      0.002001      0.000677
     14.08215     11.51447     14.26961        -0.002837      0.001060     -0.000255
      5.11882      7.46919      5.18656        -0.000693      0.000425      0.000917
     14.04181     14.70533      2.10042        -0.000920      0.000377      0.000572
      5.10743      4.62428     17.29683        -0.000480      0.000452      0.002434
     11.94626      8.36002     14.81577        -0.011590     -0.016278     -0.007341
      6.88658     10.66580      4.10638        -0.001055     -0.001818     -0.005304
      7.30397     10.91298     14.78299         0.016871      0.020339     -0.008482
     12.25905      8.52203      4.09900         0.001357     -0.001940     -0.004021
     11.91574     10.84262     14.93128         0.002812      0.001641      0.003354
      6.86186      8.52268      4.13482         0.000753     -0.001956      0.006802
      7.16388      8.42429     14.97697        -0.010052      0.004318      0.006979
     12.29355     10.66367      4.13476        -0.000449      0.002152      0.007373
     18.09972      5.58042     12.47987         0.001226      0.006525      0.005209
      1.16504     13.86678      7.05684         0.006536      0.002299      0.003297
     15.04665      2.74514     18.27475        -0.001157      0.002362      0.001908
      4.25862     16.55522      1.16581        -0.000602      0.000064      0.002940
     17.97779      5.31647      7.05680        -0.005719     -0.003186      0.002689
      1.06182     13.61317     12.48052        -0.001392     -0.005553      0.006195
     14.91640     16.54033      1.14438         0.003915     -0.002716     -0.000736
      4.10934      2.72839     18.24946         0.000507     -0.000033     -0.001957
     18.06416     13.65646     12.45284        -0.002248      0.001327      0.000527
      1.12568      5.36705      7.02825        -0.000147      0.004636     -0.002332
      4.10766     16.44508     18.27396         0.000643     -0.000513      0.001714
     14.88888      2.62987      1.16538        -0.000902     -0.000938      0.001947
     18.02101     13.83034      7.03847         0.000539     -0.000271     -0.002724
      1.09238      5.51764     12.44123         0.004568     -0.003731     -0.000920
     15.03973     16.46063     18.24846        -0.000737      0.001666     -0.000332
      4.23698      2.64561      1.14455        -0.002582      0.003054     -0.000147
     17.97383      2.75491     15.10683        -0.002820      0.004374      0.000287
      1.04392     16.50287      4.03993         0.000197     -0.002257     -0.000982
      1.17523     16.42911     15.11087         0.003871     -0.004854      0.001965
     18.10592      2.68775      4.03679        -0.000362      0.002713     -0.001601
     18.08739     16.52135      4.06726        -0.003003      0.001403      0.001366
      1.14126      2.74147     15.12000        -0.000499      0.001408      0.001165
     18.01160     16.44335     15.12272        -0.000915     -0.001870      0.002787
      1.06502      2.66903      4.06634         0.001822     -0.000973      0.001598
     14.90573      8.47096     12.27228        -0.001168     -0.003503     -0.000425
      4.05256     10.66666      6.89137        -0.004686     -0.002460     -0.003186
     12.42925      6.09801     18.47768         0.009399      0.013677      0.004824
      6.96779     13.85685      1.20357        -0.002565     -0.001634     -0.000568
     15.09715      8.52257      6.88865         0.003560      0.002036     -0.003040
      4.24998     10.71659     12.27401         0.004107      0.003752     -0.000815
     12.51066     13.21670     18.50926         0.004382     -0.002831      0.003046
      7.01496      5.33425      1.23251         0.001202      0.005035      0.002338
     15.06296     10.69376      6.91053        -0.000711      0.002192      0.001185
      4.19566      8.50844     12.30598        -0.004685      0.000949      0.002245
      6.68063     13.05528     18.50379        -0.012048     -0.019643      0.005074
     12.18917      5.33519      1.19130         0.003898      0.002441      0.000535
     14.94157     10.68670     12.30050         0.001926      0.000494      0.000496
      4.09828      8.49085      6.91604         0.001222     -0.003233      0.000669
      6.66615      5.93065     18.48382         0.001028     -0.003523      0.001090
     12.13353     13.85850      1.23983         0.000655     -0.003067      0.000502
      9.56719      8.74674     14.06906        -0.009333     -0.017567      0.000156
     13.90020      6.24601     15.83223         0.004474      0.002471     -0.004144
      5.26145     13.14829      3.57767        -0.002057     -0.001439     -0.003055
      5.26480     12.95363     15.82925         0.009292     -0.007307     -0.006635
     13.88569      6.03900      3.57323        -0.001037      0.003743     -0.000735
     13.91682     12.97229     15.84734         0.003405     -0.001890     -0.002086
      5.26055      6.03996      3.57893        -0.001045     -0.000725     -0.000297
     13.89377     13.14771      3.58064        -0.002893      0.002413     -0.003246
      5.22714      6.22177     15.84748        -0.008101      0.010022      0.002944
     15.62561      6.18761     14.09292        -0.002968      0.001386      0.009362
      3.51789     13.15827      5.29779         0.002423     -0.004911     -0.006037
     15.60431      4.47208     15.84876        -0.001835      0.005336     -0.006980
      3.52543     14.87203      3.54896        -0.001723     -0.005277      0.002672
      3.53538     13.00294     14.09359        -0.000069     -0.003890      0.003381
     15.62706      6.02876      5.29582        -0.002642      0.004250     -0.003713
     15.62909     14.87064      3.54682        -0.000716     -0.006200      0.004462
      3.52432      4.45041     15.83557         0.001776      0.006198      0.004419
     15.62469     13.01417     14.09143        -0.004301     -0.000092      0.005586
      3.51436      6.03058      5.29587        -0.000020      0.003030     -0.005586
      3.54979     14.71696     15.85053         0.007885     -0.003510     -0.005986
     15.62119      4.31504      3.54642         0.005082      0.006323      0.007488
     15.63963     13.15878      5.29764         0.002907     -0.002291     -0.004696
      3.52200      6.17300     14.08937         0.000707      0.000337      0.002934
     15.62566     14.73716     15.83771        -0.002103     -0.005556      0.000846
      3.52509      4.31734      3.54619        -0.001776      0.004981      0.002991
     16.15905      5.03585     14.68858        -0.001082      0.005541     -0.005346
      2.95866     14.29692      4.69660        -0.007137     -0.003865     -0.002181
      2.99580     14.15068     14.69150         0.000413     -0.002579     -0.004166
     16.18685      4.89047      4.69437         0.010124      0.006738      0.002683
     16.19680     14.29776      4.69563         0.009001     -0.002805     -0.003835
      2.97936      5.01939     14.67448        -0.001418      0.005119     -0.001818
     16.17014     14.16634     14.67724         0.002241     -0.006523     -0.003263
      2.95710      4.89131      4.69431        -0.008374      0.004126     -0.000711
     14.50161      6.78307     14.68433         0.002253      0.007931     -0.007885
      4.67606     12.60189      4.72989        -0.001127     -0.000084     -0.006060
     14.46318      5.08724     16.40480         0.005465     -0.007649     -0.000451
      4.67583     14.28545      3.00603        -0.002980     -0.003496     -0.005001
      4.66464     12.41370     14.68169         0.000172     -0.005847     -0.008230
     14.46908      6.58493      4.72688         0.007871      0.000992     -0.008127
     14.48956     14.13086     16.40530        -0.002735      0.002383      0.006136
      4.67598      4.90411      3.00398        -0.003056      0.006618     -0.004394
     14.48195     12.60198      4.73112         0.002155      0.004332     -0.003216
      4.64269      6.76424     14.69268        -0.002122      0.006287     -0.002151
      4.69534     14.10821     16.40395        -0.004433      0.005164     -0.004209
     14.47121      4.90142      3.00253         0.006049      0.003092     -0.006051
     14.50123     12.42696     14.69357         0.004151     -0.004505     -0.001839
      4.67238      6.58646      4.72925        -0.000098     -0.003656     -0.009899
     14.47853     14.28303      3.00483         0.003233     -0.003538     -0.005839
      4.65743      5.06119     16.40465         0.000981     -0.005777      0.007411
     12.71075      6.90758     16.39617        -0.003627      0.008177     -0.001468
      6.42981     12.53458      2.94650        -0.006455     -0.006717      0.000626
      6.45614     12.29667     16.39519         0.007388     -0.007188      0.001056
     12.71959      6.65402      2.93886         0.009525      0.003969     -0.000553
     12.74299     12.32722     16.45293         0.001510     -0.005861      0.011226
      6.43570      6.65408      2.96332        -0.006176      0.000074      0.001579
      6.39892      6.86964     16.45478        -0.007978      0.004035      0.007925
     12.71772     12.53428      2.96600         0.004466      0.001729      0.001149
     16.23294      6.76410     12.89250        -0.000123      0.000968      0.001159
      2.89426     12.54797      6.47433         0.008052     -0.007048     -0.004339
     16.22105      3.26838     16.43054         0.000735      0.000085      0.000908
      2.92160     16.03460      2.90053        -0.003512     -0.001376      0.002879
     16.25116      6.63843      6.47291        -0.008035      0.006328     -0.007536
      2.92612     12.42532     12.89421        -0.001156     -0.002631     -0.003143
     16.23178     16.03457      2.89990         0.001259     -0.001098      0.004624
      2.91006      3.25016     16.42057         0.002751     -0.004298     -0.007366
     16.22958     12.43241     12.89159         0.001758     -0.001333      0.000924
      2.89380      6.64439      6.47191         0.005394      0.004623     -0.002687
      2.93024     15.91886     16.43284        -0.001195      0.000527      0.000530
     16.22649      3.15303      2.89866         0.003512     -0.001255      0.000649
     16.26018     12.54635      6.47434        -0.006504     -0.009227     -0.005625
      2.91741      6.75269     12.88862         0.001675     -0.000377      0.004225
     16.24147     15.93661     16.42226        -0.005719      0.004986     -0.007414
      2.92168      3.15353      2.89967        -0.003140     -0.000873      0.001563
     11.89145      7.88495     15.78892        -0.006137     -0.005724     -0.005374
      7.09565     11.34752      3.28797        -0.009286     -0.000790     -0.000920
      7.30156     11.34582     15.77782         0.012602      0.011122     -0.014089
     12.05257      7.84055      3.27968         0.004004      0.007887     -0.005541
     11.91494     11.32350     15.90371        -0.001818     -0.002179      0.000674
      7.09213      7.83996      3.32329         0.001444      0.004401      0.010316
      7.20735      7.89981     15.92581        -0.006536      0.006750      0.005286
     12.06199     11.34766      3.32466         0.000779     -0.006731      0.009852
     17.40782      6.37727     12.22619         0.004683      0.002024      0.005305
      1.78184     12.98655      7.21345         0.000633      0.003750     -0.000123
     15.85400      2.54421     17.57707        -0.006707      0.000508      0.003781
      3.37291     16.73416      1.76819        -0.001013      0.004407     -0.006500
     17.36295      6.19826      7.21243        -0.005328     -0.004712     -0.006141
      1.75130     12.81375     12.22815        -0.003074     -0.003148      0.008611
     15.79198     16.72771      1.75882         0.008776      0.000131     -0.001819
      3.29219      2.52782     17.56314         0.003357     -0.003788      0.008362
     17.39104     12.83912     12.21377         0.013752     -0.000476     -0.002921
      1.76410      6.22922      7.19772        -0.007265      0.005022      0.000851
      3.29865     16.64469     17.57780         0.002073     -0.000455      0.000872
     15.77545      2.45248      1.76689         0.002652     -0.005341     -0.005271
     17.38616     12.96493      7.20404         0.002490     -0.002360      0.002538
      1.76097      6.33985     12.20618        -0.012410     -0.000866     -0.002481
     15.85804     16.66044     17.56335        -0.003655      0.001821      0.006487
      3.36101      2.45957      1.75882        -0.009234     -0.000865     -0.000214
     17.34385      2.55044     15.96767        -0.003043      0.001372     -0.004481
      1.73844     16.71117      3.23262        -0.003254     -0.002571      0.001199
      1.80591     16.63485     15.97094         0.008616     -0.001401     -0.004178
     17.41093      2.47822      3.23016         0.002883      0.006795      0.003061
     17.40441     16.72100      3.24789         0.001208      0.001656     -0.003771
      1.78219      2.53507     15.97217        -0.007092      0.002525     -0.000439
     17.36988     16.65072     15.97411         0.008305     -0.000638     -0.002391
      1.74797      2.46857      3.24714        -0.000519     -0.000969     -0.002090
     15.78531      7.85187     12.12445        -0.001551      0.002739     -0.006733
      3.25208     11.35932      7.13199        -0.001081     -0.012940      0.001827
     12.11239      6.72856     17.65388        -0.003831      0.007672      0.000714
      7.12897     12.96700      1.80575        -0.004167      0.004966     -0.006846
     15.89606      7.82832      7.12992        -0.002076      0.012434     -0.000736
      3.37059     11.33595     12.12660         0.000924      0.001215     -0.003959
     12.17675     12.55432     17.71803         0.006070     -0.004913      0.005872
      7.16273      6.22309      1.83947         0.007391      0.001431      0.002577
     15.88063     11.36965      7.14116        -0.005968     -0.009590      0.000068
      3.33769      7.86441     12.13974        -0.001703      0.004883      0.001068
      7.02162     12.44830     17.67186        -0.003494     -0.013597      0.006346
     12.02540      6.22407      1.79425        -0.003938     -0.002262     -0.009606
     15.80479     11.32489     12.13877         0.002760     -0.001943      0.001779
      3.27688      7.81801      7.14251         0.007710      0.007975     -0.000922
      6.98338      6.61699     17.70617        -0.001504      0.000402      0.007020
     11.98858     12.96753      1.84428        -0.007948     -0.004483      0.003480
     10.89472      8.21174     16.63069        -0.005930     -0.004790     -0.004413
      8.10556     11.09944      2.42701        -0.001666     -0.002698     -0.006679
      8.27345     11.00512     16.63872         0.007392      0.006632     -0.006520
     11.04616      8.09052      2.41511         0.004240      0.001578     -0.006841
     10.95426     11.01184     16.78936         0.004602     -0.003621      0.001830
      8.12462      8.08670      2.49104         0.004140     -0.000108      0.008331
      8.18189      8.19768     16.80286        -0.006703      0.007362      0.005522
     11.02854     11.10198      2.49311        -0.000397      0.001539      0.006101
     17.63119      7.16019     11.15005         0.000896      0.002068      0.001640
      1.51599     12.14088      8.22934         0.001369      0.002624      0.003210
     16.67046      1.48470     17.76622        -0.001045     -0.001047      0.000855
      2.53547     17.74408      1.46403        -0.000766      0.001791      0.001121
     17.63082      7.04421      8.22743        -0.001885     -0.002300      0.002611
      1.52483     12.03016     11.15312        -0.000923     -0.003786      0.000947
     16.62692     17.74316      1.46375         0.001128     -0.001187     -0.000032
      2.47731      1.47026     17.76403         0.000367     -0.000379     -0.000573
     17.62838     12.04978     11.14631        -0.000484      0.001987      0.000169
      1.51084      7.07466      8.21813        -0.001513      0.001824     -0.000582
      2.48145     17.70372     17.76700         0.001154      0.001255      0.002126
     16.61415      1.44373      1.46247         0.000455     -0.000511      0.000528
     17.64019     12.11883      8.22350         0.001998     -0.001427      0.001825
      1.52225      7.12995     11.13986        -0.000002     -0.003150     -0.001421
     16.67275     17.71815     17.76369         0.000790      0.002640      0.000380
      2.52501      1.44503      1.46365        -0.000996      0.001599     -0.001225
     17.60496      1.48775     16.75742        -0.001171      0.001386      0.000185
      1.51281     17.73089      2.37854        -0.001297      0.000179      0.000342
      1.54528     17.69850     16.75977         0.000248      0.002693      0.002605
     17.63747      1.45874      2.37616         0.001106     -0.001609     -0.000973
     17.63514     17.73948      2.39450         0.000135      0.002663      0.000280
      1.53053      1.47428     16.76788         0.000108      0.000297     -0.001144
     17.62061     17.71270     16.76858         0.001541      0.001083     -0.000284
      1.51635      1.45019      2.39388        -0.000134     -0.001054      0.000497
     16.61474      8.08172     11.08815        -0.001975      0.000546      0.000076
      2.43411     11.12137      8.17792        -0.000761      0.000240      0.001242
     11.01533      7.51628     17.79129        -0.001761      0.007614      0.001762
      8.12142     12.11045      1.50009        -0.002193     -0.001125     -0.003749
     16.71464      8.06564      8.17556         0.000395      0.000050      0.000763
      2.53953     11.10625     11.09131         0.001500     -0.000764     -0.000653
     11.09280     11.76079     17.90977         0.003121     -0.003536      0.003913
      8.16537      7.07813      1.56189         0.002833      0.003204      0.006295
     16.69887     11.12038      8.18317        -0.001562      0.001011      0.001230
      2.50920      8.08430     11.09879        -0.002819     -0.000455      0.001486
      8.12276     11.66493     17.81449        -0.001825     -0.006413     -0.000242
     11.03391      7.08135      1.48605         0.002280      0.000435     -0.003682
     16.63518     11.10197     11.09997         0.000692      0.000142      0.001204
      2.45707      8.06869      8.18281         0.001352     -0.001584      0.000131
      8.06153      7.41552     17.90319         0.000802      0.003005      0.002370
     10.98637     12.11232      1.56600        -0.001591      0.000485      0.004961
      9.55360      9.64987     14.43390        -0.005563     -0.023753      0.002663
 -----------------------------------------------------------------------------------
    total drift:                               -0.000986     -0.000207      0.002976


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.55314226 eV

  energy  without entropy=    -1796.55314226  energy(sigma->0) =    -1796.55314226
 


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


    POTLOK:  cpu time    0.8586: real time    0.8596


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


 stress matrix after NEB project (eV)
     -6.96743      1.84689     -0.05770
      1.84689     -5.96532     -0.00087
     -0.05770     -0.00087     -1.07475
  FORCES: max atom, RMS     0.027753    0.007623
  FORCE total and by dimension    0.121483    0.023753
  Stress total and by dimension    9.597592    6.967426
 writing wavefunctions
     LOOP+:  cpu time  139.0138: real time  139.5140
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.157   0.156   0.054   0.367
  2        0.157   0.156   0.054   0.367
  3        0.159   0.158   0.055   0.373
  4        0.157   0.155   0.053   0.365
  5        0.157   0.155   0.053   0.365
  6        0.156   0.155   0.054   0.365
  7        0.156   0.156   0.054   0.366
  8        0.151   0.145   0.049   0.345
  9        0.159   0.159   0.055   0.373
 10        0.157   0.156   0.054   0.367
 11        0.157   0.156   0.054   0.367
 12        0.425   0.544   8.994   9.962
 13        0.652   0.046   0.000   0.697
 14        0.651   0.045   0.000   0.696
 15        0.652   0.046   0.000   0.698
 16        0.651   0.045   0.000   0.696
 17        0.651   0.045   0.000   0.696
 18        0.652   0.046   0.000   0.698
 19        0.652   0.046   0.000   0.698
 20        0.651   0.045   0.000   0.696
 21        0.651   0.046   0.000   0.696
 22        0.651   0.045   0.000   0.696
 23        0.649   0.045   0.000   0.694
 24        0.652   0.046   0.000   0.698
 25        0.650   0.046   0.000   0.696
 26        0.651   0.045   0.000   0.696
 27        0.650   0.045   0.000   0.695
 28        0.652   0.046   0.000   0.698
 29        0.651   0.046   0.000   0.697
 30        0.650   0.046   0.000   0.696
 31        0.649   0.045   0.000   0.694
 32        0.652   0.046   0.000   0.698
 33        0.650   0.046   0.000   0.696
 34        0.651   0.046   0.000   0.697
 35        0.652   0.046   0.000   0.698
 36        0.650   0.045   0.000   0.695
 37        0.639   0.049   0.000   0.688
 38        0.648   0.047   0.000   0.695
 39        0.635   0.049   0.000   0.684
 40        0.648   0.047   0.000   0.695
 41        0.638   0.049   0.000   0.686
 42        0.648   0.047   0.000   0.695
 43        0.640   0.048   0.000   0.688
 44        0.649   0.047   0.000   0.695
 45        0.648   0.047   0.000   0.695
 46        0.648   0.047   0.000   0.694
 47        0.648   0.047   0.000   0.694
 48        0.648   0.047   0.000   0.695
 49        0.648   0.047   0.000   0.694
 50        0.649   0.047   0.000   0.695
 51        0.648   0.047   0.000   0.695
 52        0.648   0.047   0.000   0.694
 53        0.649   0.047   0.000   0.696
 54        0.648   0.047   0.000   0.694
 55        0.648   0.047   0.000   0.694
 56        0.648   0.047   0.000   0.695
 57        0.648   0.047   0.000   0.694
 58        0.649   0.047   0.000   0.696
 59        0.648   0.047   0.000   0.695
 60        0.648   0.047   0.000   0.695
 61        0.648   0.047   0.000   0.695
 62        0.649   0.047   0.000   0.696
 63        0.648   0.047   0.000   0.695
 64        0.649   0.047   0.000   0.696
 65        0.649   0.047   0.000   0.696
 66        0.648   0.047   0.000   0.694
 67        0.648   0.047   0.000   0.694
 68        0.649   0.047   0.000   0.696
 69        0.648   0.047   0.000   0.695
 70        0.648   0.047   0.000   0.695
 71        0.645   0.048   0.000   0.693
 72        0.647   0.047   0.000   0.694
 73        0.648   0.047   0.000   0.695
 74        0.648   0.047   0.000   0.695
 75        0.646   0.048   0.000   0.694
 76        0.648   0.047   0.000   0.694
 77        0.648   0.047   0.000   0.695
 78        0.648   0.047   0.000   0.695
 79        0.645   0.048   0.000   0.693
 80        0.647   0.047   0.000   0.694
 81        0.648   0.047   0.000   0.695
 82        0.648   0.047   0.000   0.695
 83        0.646   0.048   0.000   0.694
 84        0.647   0.047   0.000   0.694
 85        0.635   0.119   0.000   0.754
 86        0.857   1.760   0.000   2.617
 87        0.860   1.771   0.000   2.631
 88        0.857   1.759   0.000   2.617
 89        0.860   1.771   0.000   2.631
 90        0.858   1.762   0.000   2.620
 91        0.861   1.772   0.000   2.633
 92        0.861   1.772   0.000   2.633
 93        0.858   1.762   0.000   2.620
 94        0.860   1.770   0.000   2.630
 95        0.859   1.766   0.000   2.626
 96        0.857   1.758   0.000   2.615
 97        0.860   1.772   0.000   2.632
 98        0.860   1.770   0.000   2.630
 99        0.859   1.766   0.000   2.625
100        0.860   1.771   0.000   2.632
101        0.858   1.763   0.000   2.620
102        0.860   1.769   0.000   2.629
103        0.859   1.767   0.000   2.627
104        0.857   1.758   0.000   2.615
105        0.861   1.772   0.000   2.632
106        0.859   1.767   0.000   2.627
107        0.860   1.769   0.000   2.629
108        0.858   1.763   0.000   2.621
109        0.860   1.771   0.000   2.632
110        0.866   1.778   0.000   2.643
111        0.864   1.778   0.000   2.642
112        0.866   1.778   0.000   2.644
113        0.864   1.778   0.000   2.642
114        0.864   1.778   0.000   2.642
115        0.865   1.779   0.000   2.644
116        0.865   1.778   0.000   2.644
117        0.864   1.778   0.000   2.642
118        0.866   1.778   0.000   2.644
119        0.864   1.777   0.000   2.641
120        0.861   1.766   0.000   2.627
121        0.866   1.783   0.000   2.649
122        0.866   1.778   0.000   2.643
123        0.864   1.777   0.000   2.641
124        0.863   1.771   0.000   2.634
125        0.866   1.782   0.000   2.648
126        0.864   1.779   0.000   2.643
127        0.865   1.777   0.000   2.643
128        0.861   1.767   0.000   2.628
129        0.866   1.783   0.000   2.649
130        0.865   1.777   0.000   2.642
131        0.864   1.779   0.000   2.643
132        0.866   1.782   0.000   2.648
133        0.862   1.771   0.000   2.633
134        0.858   1.784   0.000   2.642
135        0.860   1.797   0.000   2.658
136        0.857   1.783   0.000   2.641
137        0.860   1.797   0.000   2.658
138        0.858   1.787   0.000   2.645
139        0.861   1.798   0.000   2.659
140        0.858   1.787   0.000   2.645
141        0.861   1.798   0.000   2.659
142        0.860   1.797   0.000   2.657
143        0.860   1.796   0.000   2.656
144        0.857   1.788   0.000   2.645
145        0.861   1.799   0.000   2.660
146        0.860   1.795   0.000   2.655
147        0.860   1.797   0.000   2.657
148        0.861   1.799   0.000   2.660
149        0.858   1.791   0.000   2.649
150        0.860   1.797   0.000   2.657
151        0.860   1.796   0.000   2.656
152        0.857   1.788   0.000   2.645
153        0.861   1.799   0.000   2.660
154        0.860   1.796   0.000   2.656
155        0.860   1.797   0.000   2.657
156        0.858   1.791   0.000   2.649
157        0.861   1.799   0.000   2.660
158        0.867   1.766   0.000   2.632
159        0.867   1.772   0.000   2.639
160        0.867   1.765   0.000   2.632
161        0.867   1.772   0.000   2.639
162        0.868   1.767   0.000   2.635
163        0.867   1.774   0.000   2.641
164        0.867   1.768   0.000   2.635
165        0.867   1.774   0.000   2.641
166        0.867   1.771   0.000   2.638
167        0.867   1.771   0.000   2.638
168        0.867   1.769   0.000   2.636
169        0.867   1.773   0.000   2.640
170        0.867   1.771   0.000   2.638
171        0.867   1.771   0.000   2.638
172        0.867   1.772   0.000   2.640
173        0.867   1.770   0.000   2.637
174        0.867   1.772   0.000   2.639
175        0.867   1.770   0.000   2.637
176        0.867   1.769   0.000   2.636
177        0.867   1.773   0.000   2.641
178        0.867   1.771   0.000   2.637
179        0.867   1.772   0.000   2.639
180        0.867   1.770   0.000   2.637
181        0.867   1.772   0.000   2.639
182        0.866   1.766   0.000   2.632
183        0.867   1.773   0.000   2.641
184        0.866   1.766   0.000   2.632
185        0.867   1.773   0.000   2.641
186        0.867   1.774   0.000   2.642
187        0.866   1.767   0.000   2.634
188        0.866   1.767   0.000   2.634
189        0.867   1.774   0.000   2.641
190        0.868   1.773   0.000   2.641
191        0.867   1.772   0.000   2.639
192        0.866   1.764   0.000   2.630
193        0.867   1.774   0.000   2.641
194        0.867   1.772   0.000   2.639
195        0.868   1.773   0.000   2.640
196        0.866   1.765   0.000   2.631
197        0.867   1.773   0.000   2.640
198        0.867   1.773   0.000   2.640
199        0.867   1.772   0.000   2.639
200        0.866   1.763   0.000   2.629
201        0.867   1.773   0.000   2.640
202        0.867   1.772   0.000   2.639
203        0.867   1.772   0.000   2.640
204        0.866   1.766   0.000   2.633
205        0.867   1.773   0.000   2.640
206        1.230   2.620   0.000   3.850
207        1.243   2.619   0.000   3.862
208        1.231   2.623   0.000   3.854
209        1.243   2.619   0.000   3.862
210        1.235   2.617   0.000   3.852
211        1.243   2.622   0.000   3.865
212        1.236   2.613   0.000   3.849
213        1.243   2.622   0.000   3.865
214        1.243   2.616   0.000   3.859
215        1.244   2.618   0.000   3.862
216        1.243   2.614   0.000   3.857
217        1.244   2.620   0.000   3.865
218        1.244   2.618   0.000   3.862
219        1.243   2.616   0.000   3.859
220        1.244   2.619   0.000   3.863
221        1.243   2.616   0.000   3.859
222        1.243   2.617   0.000   3.860
223        1.244   2.617   0.000   3.861
224        1.243   2.615   0.000   3.858
225        1.244   2.620   0.000   3.865
226        1.244   2.617   0.000   3.861
227        1.243   2.618   0.000   3.861
228        1.243   2.617   0.000   3.860
229        1.244   2.619   0.000   3.863
230        1.243   2.609   0.000   3.852
231        1.244   2.620   0.000   3.863
232        1.243   2.609   0.000   3.852
233        1.244   2.620   0.000   3.863
234        1.244   2.621   0.000   3.864
235        1.243   2.612   0.000   3.855
236        1.243   2.613   0.000   3.855
237        1.244   2.621   0.000   3.864
238        1.244   2.619   0.000   3.863
239        1.243   2.617   0.000   3.861
240        1.242   2.618   0.000   3.860
241        1.244   2.623   0.000   3.867
242        1.243   2.617   0.000   3.860
243        1.244   2.619   0.000   3.863
244        1.243   2.627   0.000   3.870
245        1.245   2.620   0.000   3.864
246        1.243   2.619   0.000   3.862
247        1.244   2.617   0.000   3.861
248        1.242   2.619   0.000   3.861
249        1.244   2.623   0.000   3.867
250        1.244   2.617   0.000   3.861
251        1.244   2.619   0.000   3.862
252        1.243   2.629   0.000   3.871
253        1.245   2.620   0.000   3.864
254        1.569   3.450   0.000   5.019
------------------------------------------------
tot      214.287 347.942   9.583 571.812
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2       -0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6       -0.000   0.000   0.000   0.000
  7       -0.000   0.000   0.000   0.000
  8       -0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12       -0.001  -0.009   0.102   0.093
 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        0.001   0.000   0.000   0.001
 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        0.001  -0.000   0.000   0.001
 84        0.000   0.000   0.000   0.000
 85        0.003  -0.003   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   0.001
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.001   0.000   0.001
113       -0.000  -0.000   0.000  -0.000
114        0.000   0.000   0.000   0.000
115       -0.000  -0.001   0.000  -0.001
116       -0.000  -0.001   0.000  -0.002
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  -0.001   0.000  -0.001
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  -0.001   0.000  -0.000
134        0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136        0.000   0.001   0.000   0.001
137        0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.001
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.001   0.000   0.001
141       -0.000  -0.000   0.000  -0.000
142        0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147       -0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000  -0.000   0.000  -0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158        0.000   0.001   0.000   0.002
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.002   0.000   0.002
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   0.001   0.000   0.001
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173        0.000   0.000   0.000   0.000
174       -0.000  -0.000   0.000  -0.000
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187        0.000   0.000   0.000   0.000
188        0.000   0.000   0.000   0.000
189        0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.001   0.000  -0.001
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196        0.001   0.002   0.000   0.003
197        0.000   0.000   0.000   0.000
198        0.000  -0.000   0.000  -0.000
199        0.000  -0.000   0.000  -0.000
200       -0.000  -0.001   0.000  -0.002
201       -0.000  -0.000   0.000  -0.000
202        0.000  -0.000   0.000  -0.000
203        0.000  -0.000   0.000  -0.000
204        0.001   0.002   0.000   0.003
205        0.000   0.000   0.000   0.000
206       -0.001  -0.002   0.000  -0.003
207       -0.000  -0.000   0.000  -0.000
208        0.002   0.009   0.000   0.011
209       -0.000  -0.000   0.000  -0.000
210        0.012   0.044   0.000   0.056
211        0.000   0.000   0.000   0.000
212        0.014   0.047   0.000   0.061
213        0.000  -0.000   0.000  -0.000
214       -0.000  -0.000   0.000  -0.000
215       -0.000  -0.000   0.000  -0.000
216       -0.000   0.000   0.000   0.000
217        0.000  -0.000   0.000  -0.000
218       -0.000  -0.000   0.000  -0.000
219       -0.000  -0.000   0.000  -0.000
220       -0.000   0.000   0.000  -0.000
221        0.000   0.000   0.000   0.000
222       -0.000  -0.000   0.000  -0.000
223       -0.000  -0.000   0.000  -0.000
224        0.000   0.000   0.000   0.000
225        0.000   0.000   0.000   0.000
226       -0.000  -0.000   0.000  -0.000
227       -0.000  -0.000   0.000  -0.000
228       -0.000  -0.000   0.000  -0.000
229       -0.000  -0.000   0.000  -0.000
230        0.000  -0.000   0.000  -0.000
231       -0.000  -0.000   0.000  -0.000
232       -0.000  -0.000   0.000  -0.000
233       -0.000  -0.000   0.000  -0.000
234       -0.000  -0.000   0.000  -0.000
235       -0.000  -0.000   0.000  -0.000
236        0.000   0.000   0.000   0.000
237       -0.000  -0.000   0.000  -0.000
238        0.000   0.000   0.000   0.000
239       -0.000  -0.000   0.000  -0.000
240       -0.002  -0.004   0.000  -0.005
241        0.000  -0.000   0.000   0.000
242       -0.000  -0.000   0.000  -0.000
243       -0.000  -0.000   0.000  -0.000
244        0.003   0.005   0.000   0.007
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247       -0.000  -0.000   0.000  -0.000
248       -0.002  -0.004   0.000  -0.005
249        0.000   0.000   0.000   0.000
250       -0.000  -0.000   0.000  -0.000
251       -0.000  -0.000   0.000  -0.000
252        0.003   0.005   0.000   0.008
253       -0.000   0.000   0.000   0.000
254       -0.003  -0.195   0.000  -0.198
------------------------------------------------
tot        0.035  -0.100   0.102   0.038
 

 total amount of memory used by VASP on root node   196558. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      47160. kBytes
   fftplans  :      14923. kBytes
   grid      :      52987. kBytes
   one-center:        404. kBytes
   wavefun   :      51084. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      271.950
                            User time (sec):      268.100
                          System time (sec):        3.850
                         Elapsed time (sec):      274.801
  
                   Maximum memory used (kb):      555096.
                   Average memory used (kb):           0.
  
                          Minor page faults:       117609
                          Major page faults:            8
                 Voluntary context switches:         6737
