 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.24  21:25:40
 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 Na_pv 19Sep2006               
 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 Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  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=           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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  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 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 Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  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 Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  3       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Na Mg Cu  H  C  N Cl  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: Na Mg Cu  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.985  0.983  0.367- 208 2.70
   2  0.367  0.004  0.987- 209 2.68
   3  0.986  0.366  0.985- 210 2.69
   4  0.862  0.999  0.504- 118 2.11 115 2.11 112 2.16 117 2.17 208 2.60
   5  0.138  0.999  0.504- 116 2.12 113 2.12 114 2.15 119 2.15 208 2.60
   6  0.502  0.138  0.002- 124 2.11 121 2.11 122 2.14 127 2.15 209 2.56  13 3.60  14 3.62
   7  0.000  0.503  0.864- 134 2.11 131 2.11 128 2.17 133 2.17 210 2.59
   8  0.001  0.502  0.140- 129 2.12 132 2.12 130 2.14 135 2.15 210 2.60
   9  0.000  0.862  0.504- 136 2.13 141 2.13 142 2.19 139 2.19 208 2.58
  10  0.001  0.136  0.504- 138 2.10 143 2.10 137 2.13 140 2.13 208 2.61
  11  0.863  0.501  0.002- 147 2.11 150 2.11 149 2.16 144 2.17 210 2.59
  12  0.138  0.501  0.002- 148 2.11 145 2.12 151 2.14 146 2.15 210 2.59
  13  0.501  0.001  0.135- 155 2.11 158 2.13 157 2.14 152 2.15 209 2.50   6 3.60
  14  0.501  0.001  0.870- 156 2.11 153 2.12 154 2.16 159 2.18 209 2.50   6 3.62
  15  0.502  0.855  0.002- 211 1.89 126 2.03 123 2.03 120 2.08 125 2.08
  16  0.891  0.732  0.270-  40 1.09
  17  0.109  0.271  0.730-  41 1.09
  18  0.105  0.267  0.270-  42 1.09
  19  0.888  0.729  0.731-  43 1.09
  20  0.113  0.729  0.731-  44 1.09
  21  0.896  0.267  0.270-  45 1.09
  22  0.891  0.271  0.730-  46 1.09
  23  0.109  0.733  0.270-  47 1.09
  24  0.273  0.892  0.735-  48 1.09
  25  0.732  0.108  0.271-  49 1.09
  26  0.268  0.107  0.270-  50 1.09
  27  0.727  0.891  0.734-  51 1.09
  28  0.727  0.112  0.729-  52 1.09
  29  0.269  0.896  0.265-  53 1.09
  30  0.729  0.893  0.267-  54 1.09
  31  0.272  0.111  0.731-  55 1.09
  32  0.729  0.272  0.892-  56 1.09
  33  0.271  0.730  0.108-  57 1.09
  34  0.267  0.269  0.109-  58 1.09
  35  0.728  0.728  0.895-  59 1.09
  36  0.729  0.729  0.108-  60 1.09
  37  0.270  0.271  0.894-  61 1.09
  38  0.273  0.728  0.894-  62 1.09
  39  0.732  0.270  0.110-  63 1.09
  40  0.843  0.755  0.246-  16 1.09 108 1.40  88 1.40
  41  0.157  0.248  0.754-  17 1.09 109 1.40  89 1.40
  42  0.153  0.244  0.247-  18 1.09 106 1.40  90 1.40
  43  0.840  0.752  0.755-  19 1.09 107 1.40  91 1.40
  44  0.160  0.752  0.755-  20 1.09 110 1.40  92 1.40
  45  0.848  0.245  0.247-  21 1.09  93 1.40 111 1.40
  46  0.843  0.248  0.753-  22 1.09  94 1.40 104 1.40
  47  0.156  0.756  0.246-  23 1.09 105 1.40  95 1.40
  48  0.250  0.844  0.757-  24 1.09  92 1.40  96 1.40
  49  0.755  0.155  0.248-  25 1.09  97 1.40  93 1.40
  50  0.244  0.154  0.247-  26 1.09  98 1.40  90 1.40
  51  0.750  0.843  0.756-  27 1.09  91 1.40  99 1.40
  52  0.751  0.159  0.752-  28 1.09 100 1.40  94 1.40
  53  0.246  0.848  0.243-  29 1.09  95 1.40 101 1.40
  54  0.753  0.846  0.245-  30 1.09  88 1.40 102 1.40
  55  0.248  0.158  0.754-  31 1.09 103 1.40  89 1.40
  56  0.752  0.249  0.844-  32 1.09 100 1.40 104 1.40
  57  0.247  0.755  0.155-  33 1.09 105 1.40 101 1.40
  58  0.244  0.245  0.156-  34 1.09  98 1.40 106 1.40
  59  0.750  0.752  0.847-  35 1.09 107 1.40  99 1.40
  60  0.752  0.753  0.155-  36 1.09 108 1.40 102 1.40
  61  0.247  0.248  0.846-  37 1.09 103 1.40 109 1.40
  62  0.250  0.751  0.847-  38 1.09  96 1.40 110 1.40
  63  0.755  0.246  0.157-  39 1.09  97 1.40 111 1.40
  64  0.846  0.848  0.337- 160 1.36 187 1.36  88 1.46
  65  0.156  0.155  0.661- 186 1.35 161 1.35  89 1.46
  66  0.151  0.150  0.339- 185 1.35 162 1.35  90 1.46
  67  0.843  0.845  0.662- 163 1.35 184 1.35  91 1.46
  68  0.157  0.845  0.663- 164 1.35 189 1.35  92 1.46
  69  0.850  0.150  0.338- 165 1.35 188 1.35  93 1.46
  70  0.844  0.155  0.660- 191 1.35 166 1.35  94 1.46
  71  0.152  0.850  0.336- 190 1.35 167 1.36  95 1.47
  72  0.340  0.846  0.853- 207 1.35 168 1.36  96 1.46
  73  0.661  0.155  0.157- 169 1.35 206 1.35  97 1.46
  74  0.336  0.152  0.153- 170 1.35 205 1.35  98 1.46
  75  0.658  0.845  0.851- 171 1.35 204 1.36  99 1.46
  76  0.658  0.157  0.846- 172 1.35 201 1.35 100 1.46
  77  0.338  0.849  0.149- 200 1.35 173 1.36 101 1.46
  78  0.659  0.846  0.152- 174 1.35 203 1.35 102 1.46
  79  0.338  0.154  0.849- 202 1.35 175 1.35 103 1.46
  80  0.847  0.339  0.848- 197 1.36 176 1.36 104 1.46
  81  0.155  0.661  0.155- 196 1.35 177 1.35 105 1.46
  82  0.150  0.337  0.154- 199 1.35 178 1.35 106 1.46
  83  0.844  0.659  0.847- 198 1.35 179 1.35 107 1.46
  84  0.845  0.660  0.155- 195 1.35 180 1.35 108 1.46
  85  0.152  0.338  0.849- 181 1.35 194 1.36 109 1.46
  86  0.157  0.659  0.847- 193 1.35 182 1.35 110 1.46
  87  0.851  0.336  0.153- 192 1.35 183 1.36 111 1.46
  88  0.813  0.816  0.275-  40 1.40  54 1.40  64 1.46
  89  0.188  0.188  0.723-  55 1.40  41 1.40  65 1.46
  90  0.183  0.184  0.277-  50 1.40  42 1.40  66 1.46
  91  0.810  0.813  0.725-  43 1.40  51 1.40  67 1.46
  92  0.190  0.813  0.725-  44 1.40  48 1.40  68 1.46
  93  0.817  0.184  0.277-  49 1.40  45 1.40  69 1.46
  94  0.812  0.188  0.722-  52 1.40  46 1.40  70 1.46
  95  0.186  0.817  0.275-  47 1.40  53 1.40  71 1.47
  96  0.279  0.813  0.818-  62 1.40  48 1.40  72 1.46
  97  0.725  0.186  0.188-  49 1.40  63 1.40  73 1.46
  98  0.274  0.185  0.186-  50 1.40  58 1.40  74 1.46
  99  0.720  0.812  0.817-  59 1.40  51 1.40  75 1.46
 100  0.721  0.189  0.813-  52 1.40  56 1.40  76 1.46
 101  0.277  0.816  0.183-  57 1.40  53 1.40  77 1.46
 102  0.722  0.814  0.184-  60 1.40  54 1.40  78 1.46
 103  0.278  0.188  0.815-  55 1.40  61 1.40  79 1.46
 104  0.813  0.278  0.814-  46 1.40  56 1.40  80 1.46
 105  0.187  0.725  0.186-  47 1.40  57 1.40  81 1.46
 106  0.183  0.275  0.186-  58 1.40  42 1.40  82 1.46
 107  0.811  0.722  0.816-  43 1.40  59 1.40  83 1.46
 108  0.813  0.724  0.186-  40 1.40  60 1.40  84 1.46
 109  0.186  0.278  0.815-  61 1.40  41 1.40  85 1.46
 110  0.190  0.721  0.815-  44 1.40  62 1.40  86 1.46
 111  0.817  0.275  0.187-  63 1.40  45 1.40  87 1.46
 112  0.868  0.919  0.422- 160 1.33 139 1.36   4 2.16
 113  0.135  0.083  0.578- 161 1.32 138 1.35   5 2.12
 114  0.131  0.079  0.423- 162 1.33 137 1.35   5 2.15
 115  0.864  0.915  0.578- 163 1.32 136 1.35   4 2.11
 116  0.136  0.915  0.577- 164 1.32 141 1.35   5 2.12
 117  0.874  0.076  0.419- 165 1.33 140 1.35   4 2.17
 118  0.864  0.085  0.575- 166 1.32 143 1.35   4 2.11
 119  0.132  0.921  0.422- 167 1.32 142 1.35   5 2.15
 120  0.425  0.865  0.925- 168 1.31 159 1.35  15 2.08
 121  0.575  0.137  0.087- 169 1.32 158 1.35   6 2.11
 122  0.420  0.130  0.081- 170 1.33 157 1.35   6 2.14
 123  0.575  0.865  0.923- 171 1.31 156 1.35  15 2.03
 124  0.574  0.137  0.917- 172 1.32 153 1.35   6 2.11
 125  0.423  0.868  0.078- 173 1.32 152 1.35  15 2.08
 126  0.575  0.865  0.081- 174 1.31 155 1.35  15 2.03
 127  0.420  0.132  0.923- 175 1.32 154 1.35   6 2.15
 128  0.920  0.421  0.870- 176 1.33 149 1.35   7 2.17
 129  0.085  0.576  0.137- 177 1.32 148 1.35   8 2.12
 130  0.080  0.422  0.134- 178 1.33 151 1.35   8 2.14
 131  0.916  0.576  0.867- 179 1.32 150 1.35   7 2.11
 132  0.915  0.575  0.137- 180 1.32 147 1.35   8 2.12
 133  0.078  0.418  0.875- 181 1.33 146 1.35   7 2.17
 134  0.086  0.574  0.866- 182 1.32 145 1.35   7 2.11
 135  0.922  0.421  0.134- 183 1.32 144 1.35   8 2.15
 136  0.915  0.865  0.578- 184 1.32 115 1.35   9 2.13
 137  0.080  0.129  0.423- 185 1.32 114 1.35  10 2.13
 138  0.084  0.133  0.577- 186 1.32 113 1.35  10 2.10
 139  0.919  0.869  0.421- 187 1.33 112 1.36   9 2.19
 140  0.922  0.129  0.422- 188 1.32 117 1.35  10 2.13
 141  0.087  0.864  0.577- 189 1.32 116 1.35   9 2.13
 142  0.079  0.873  0.419- 190 1.33 119 1.35   9 2.19
 143  0.916  0.134  0.576- 191 1.32 118 1.35  10 2.10
 144  0.875  0.417  0.079- 192 1.33 135 1.35  11 2.17
 145  0.136  0.574  0.917- 193 1.32 134 1.35  12 2.12
 146  0.131  0.420  0.923- 194 1.32 133 1.35  12 2.15
 147  0.864  0.573  0.087- 195 1.32 132 1.35  11 2.11
 148  0.135  0.576  0.086- 196 1.32 129 1.35  12 2.11
 149  0.869  0.421  0.921- 197 1.33 128 1.35  11 2.16
 150  0.865  0.575  0.918- 198 1.32 131 1.35  11 2.11
 151  0.130  0.421  0.082- 199 1.33 130 1.35  12 2.14
 152  0.420  0.922  0.124- 200 1.33 125 1.35  13 2.15
 153  0.574  0.086  0.867- 201 1.32 124 1.35  14 2.12
 154  0.418  0.079  0.875- 202 1.33 127 1.35  14 2.16
 155  0.574  0.916  0.132- 203 1.32 126 1.35  13 2.11
 156  0.573  0.915  0.872- 204 1.32 123 1.35  14 2.11
 157  0.420  0.080  0.132- 205 1.32 122 1.35  13 2.14
 158  0.576  0.085  0.137- 206 1.32 121 1.35  13 2.13
 159  0.419  0.922  0.882- 207 1.33 120 1.35  14 2.18
 160  0.822  0.907  0.370- 112 1.33  64 1.36
 161  0.181  0.096  0.630- 113 1.32  65 1.35
 162  0.176  0.091  0.370- 114 1.33  66 1.35
 163  0.819  0.904  0.630- 115 1.32  67 1.35
 164  0.181  0.904  0.630- 116 1.32  68 1.35
 165  0.829  0.088  0.367- 117 1.33  69 1.35
 166  0.819  0.097  0.628- 118 1.32  70 1.35
 167  0.178  0.908  0.371- 119 1.32  71 1.36
 168  0.377  0.817  0.908- 120 1.31  72 1.36
 169  0.628  0.181  0.099- 121 1.32  73 1.35
 170  0.367  0.175  0.093- 122 1.33  74 1.35
 171  0.627  0.821  0.911- 123 1.31  75 1.35
 172  0.626  0.182  0.905- 124 1.32  76 1.35
 173  0.372  0.822  0.091- 125 1.32  77 1.36
 174  0.627  0.821  0.092- 126 1.31  78 1.35
 175  0.371  0.179  0.908- 127 1.32  79 1.35
 176  0.907  0.370  0.824- 128 1.33  80 1.36
 177  0.096  0.630  0.180- 129 1.32  81 1.35
 178  0.092  0.369  0.179- 130 1.33  82 1.35
 179  0.903  0.628  0.822- 131 1.32  83 1.35
 180  0.904  0.629  0.180- 132 1.32  84 1.35
 181  0.090  0.367  0.828- 133 1.33  85 1.35
 182  0.098  0.627  0.821- 134 1.32  86 1.35
 183  0.907  0.371  0.181- 135 1.32  87 1.36
 184  0.902  0.820  0.630- 136 1.32  67 1.35
 185  0.091  0.174  0.371- 137 1.32  66 1.35
 186  0.096  0.179  0.629- 138 1.32  65 1.35
 187  0.907  0.824  0.368- 139 1.33  64 1.36
 188  0.908  0.176  0.372- 140 1.32  69 1.35
 189  0.099  0.819  0.630- 141 1.32  68 1.35
 190  0.091  0.828  0.366- 142 1.33  71 1.35
 191  0.904  0.179  0.629- 143 1.32  70 1.35
 192  0.830  0.364  0.091- 144 1.33  87 1.35
 193  0.181  0.627  0.906- 145 1.32  86 1.35
 194  0.178  0.371  0.908- 146 1.32  85 1.36
 195  0.819  0.626  0.097- 147 1.32  84 1.35
 196  0.180  0.628  0.096- 148 1.32  81 1.35
 197  0.823  0.370  0.908- 149 1.33  80 1.36
 198  0.820  0.627  0.907- 150 1.32  83 1.35
 199  0.174  0.368  0.093- 151 1.33  82 1.35
 200  0.367  0.911  0.169- 152 1.33  77 1.35
 201  0.626  0.098  0.821- 153 1.32  76 1.35
 202  0.367  0.092  0.828- 154 1.33  79 1.35
 203  0.627  0.905  0.176- 155 1.32  78 1.35
 204  0.625  0.903  0.827- 156 1.32  75 1.36
 205  0.368  0.093  0.178- 157 1.32  74 1.35
 206  0.629  0.096  0.181- 158 1.32  73 1.35
 207  0.365  0.911  0.837- 159 1.33  72 1.35
 208  0.000  0.998  0.508-   9 2.58   4 2.60   5 2.60  10 2.61   1 2.70
 209  0.509  0.004  0.002-  14 2.50  13 2.50   6 2.56   2 2.68
 210  0.000  0.506  0.002-  11 2.59  12 2.59   7 2.59   8 2.60   3 2.69
 211  0.500  0.755  0.003-  15 1.89
 

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     0.000001     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 =    211
   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=  18013
   dimension x,y,z NGX =   140 NGY =  144 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  288 NGZF=  280
   support grid    NGXF=   280 NGYF=  288 NGZF=  280
   ions per type =               3  11   1  24  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.35, 12.63, 12.36 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.70, 25.25, 24.72 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  141 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Cu  H  C  N Cl  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.  35.04 35.25 35.02*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   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=  -0.812E-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 =  22.99 24.30 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 11.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -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  1.00  1.00
   NELECT =     873.0000    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.               =      31.89       215.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828736  1.566083  9.344519  0.686803
  Thomas-Fermi vector in A             =   1.941163
 
 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          113
 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 :     6729.62
      direct lattice vectors                 reciprocal lattice vectors
    18.846700000  0.000000000  0.000000000     0.053059687 -0.000018614 -0.000035832
     0.006651345 18.959898833  0.000000000     0.000000000  0.052742897 -0.000019503
     0.012720606  0.006963932 18.832994416     0.000000000  0.000000000  0.053098301

  length of vectors
    18.846700000 18.959900000 18.833000000     0.053059702  0.052742901  0.053098301


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6729.62
      direct lattice vectors                 reciprocal lattice vectors
    18.846700000  0.000000000  0.000000000     0.053059687 -0.000018614 -0.000035832
     0.006651345 18.959898833  0.000000000     0.000000000  0.052742897 -0.000019503
     0.012720606  0.006963932 18.832994416     0.000000000  0.000000000  0.053098301

  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) 
   0.98549370  0.98346603  0.36668359
   0.36743683  0.00437766  0.98651705
   0.98572887  0.36559527  0.98517737
   0.86242243  0.99911092  0.50373668
   0.13801177  0.99933670  0.50364482
   0.50193546  0.13849929  0.00249934
   0.00027407  0.50258562  0.86409838
   0.00062011  0.50247552  0.13999473
   0.00032533  0.86223608  0.50418801
   0.00064902  0.13571978  0.50354765
   0.86290331  0.50129412  0.00204163
   0.13777509  0.50121646  0.00239686
   0.50125998  0.00126325  0.13483145
   0.50139933  0.00083567  0.86958822
   0.50238556  0.85451118  0.00207349
   0.89053848  0.73159414  0.26982486
   0.10920146  0.27100271  0.73034111
   0.10518208  0.26717220  0.27025867
   0.88762679  0.72897863  0.73074253
   0.11299527  0.72886369  0.73063740
   0.89591070  0.26697241  0.26996557
   0.89112239  0.27050499  0.72987915
   0.10934400  0.73265742  0.26989176
   0.27283920  0.89152799  0.73515765
   0.73161643  0.10846100  0.27146347
   0.26763562  0.10681764  0.26973671
   0.72670315  0.89080948  0.73413126
   0.72741936  0.11167747  0.72895577
   0.26908259  0.89574335  0.26518672
   0.72922549  0.89337408  0.26678976
   0.27158216  0.11084454  0.73072023
   0.72870320  0.27154576  0.89171746
   0.27088681  0.73027182  0.10771309
   0.26747406  0.26854069  0.10852602
   0.72763594  0.72819322  0.89463044
   0.72869810  0.72929858  0.10807363
   0.26969443  0.27073013  0.89376228
   0.27277578  0.72751238  0.89443981
   0.73177603  0.26984599  0.11019703
   0.84320969  0.75466364  0.24609363
   0.15679773  0.24821179  0.75383180
   0.15274007  0.24424294  0.24678497
   0.84040694  0.75206964  0.75470632
   0.16008094  0.75199526  0.75474774
   0.84778706  0.24463573  0.24718799
   0.84322889  0.24796367  0.75302045
   0.15648225  0.75590844  0.24591416
   0.24979784  0.84363720  0.75733841
   0.75531421  0.15545824  0.24807685
   0.24418171  0.15402683  0.24653806
   0.74996732  0.84311535  0.75649892
   0.75101867  0.15863851  0.75242310
   0.24622333  0.84767519  0.24326933
   0.75253995  0.84564888  0.24452670
   0.24824492  0.15807623  0.75397622
   0.75185472  0.24854364  0.84402935
   0.24738413  0.75457646  0.15459836
   0.24401665  0.24498628  0.15579997
   0.75044737  0.75165758  0.84697206
   0.75213202  0.75332258  0.15509642
   0.24705079  0.24801453  0.84573433
   0.24990094  0.75133531  0.84701294
   0.75545747  0.24630059  0.15734673
   0.84639831  0.84837849  0.33740678
   0.15568012  0.15536295  0.66113862
   0.15082540  0.15046238  0.33867105
   0.84294717  0.84501962  0.66247776
   0.15745039  0.84505649  0.66262219
   0.85037937  0.15039549  0.33841034
   0.84431540  0.15540288  0.66013931
   0.15241942  0.85044055  0.33648340
   0.34001685  0.84621110  0.85342031
   0.66113566  0.15519277  0.15661981
   0.33631739  0.15186337  0.15305373
   0.65821846  0.84474415  0.85102133
   0.65838058  0.15674617  0.84556336
   0.33818337  0.84897256  0.14878993
   0.65946638  0.84607122  0.15152874
   0.33828524  0.15412926  0.84936148
   0.84673046  0.33879124  0.84757154
   0.15504932  0.66147717  0.15504120
   0.15047602  0.33675340  0.15359055
   0.84383229  0.65943540  0.84743348
   0.84484415  0.66040910  0.15511872
   0.15225773  0.33829427  0.84934661
   0.15711120  0.65862234  0.84679258
   0.85072672  0.33638216  0.15340205
   0.81316739  0.81569277  0.27535982
   0.18780670  0.18827225  0.72332788
   0.18328868  0.18380280  0.27677118
   0.81014344  0.81281556  0.72506526
   0.19002498  0.81307122  0.72545500
   0.81697349  0.18445183  0.27741897
   0.81209383  0.18822513  0.72238592
   0.18597150  0.81742563  0.27466264
   0.27945820  0.81284356  0.81825384
   0.72450972  0.18644457  0.18808374
   0.27433329  0.18454028  0.18594388
   0.72017160  0.81245621  0.81741223
   0.72090233  0.18882522  0.81317233
   0.27670478  0.81629102  0.18305798
   0.72209927  0.81436332  0.18435146
   0.27761784  0.18788353  0.81522724
   0.81308650  0.27793089  0.81396137
   0.18710201  0.72453736  0.18595025
   0.18308693  0.27473319  0.18617751
   0.81073371  0.72160670  0.81563822
   0.81271743  0.72350199  0.18601344
   0.18631389  0.27788878  0.81518263
   0.18989062  0.72113950  0.81535627
   0.81714266  0.27526776  0.18682478
   0.86807588  0.91924225  0.42216123
   0.13538643  0.08343808  0.57761287
   0.13059545  0.07850293  0.42250955
   0.86447625  0.91535867  0.57757199
   0.13627629  0.91510557  0.57740951
   0.87437922  0.07590287  0.41919250
   0.86395644  0.08459976  0.57539761
   0.13178855  0.92061839  0.42194565
   0.42467418  0.86463282  0.92465381
   0.57495752  0.13677938  0.08712741
   0.41979905  0.13015299  0.08077632
   0.57533890  0.86525515  0.92332476
   0.57390502  0.13688072  0.91691685
   0.42270359  0.86825936  0.07760688
   0.57482967  0.86530445  0.08114695
   0.42040561  0.13217114  0.92311290
   0.91981729  0.42120535  0.87008362
   0.08458020  0.57644445  0.13664210
   0.08014426  0.42182712  0.13360329
   0.91559711  0.57551376  0.86693436
   0.91544992  0.57526179  0.13707910
   0.07762785  0.41844094  0.87479557
   0.08622521  0.57392508  0.86568230
   0.92160622  0.42118462  0.13385232
   0.91466307  0.86451551  0.57774827
   0.07980563  0.12856311  0.42309735
   0.08438184  0.13331397  0.57733782
   0.91920555  0.86894800  0.42129891
   0.92212377  0.12890252  0.42234813
   0.08665839  0.86373043  0.57704260
   0.07864049  0.87279535  0.41909161
   0.91570155  0.13372161  0.57608842
   0.87518740  0.41741085  0.07934001
   0.13596409  0.57401322  0.91722164
   0.13087303  0.42049347  0.92279377
   0.86404974  0.57342935  0.08723254
   0.13523893  0.57561020  0.08599535
   0.86909771  0.42086066  0.92108932
   0.86518228  0.57483894  0.91785563
   0.12994453  0.42084759  0.08216378
   0.42024085  0.92216649  0.12445233
   0.57389053  0.08610987  0.86667949
   0.41820072  0.07933996  0.87485450
   0.57361732  0.91603620  0.13156856
   0.57284993  0.91515982  0.87198082
   0.42026116  0.08036702  0.13202627
   0.57578058  0.08533053  0.13667184
   0.41852450  0.92191823  0.88221499
   0.82231253  0.90741693  0.37002400
   0.18061199  0.09618062  0.62971027
   0.17556599  0.09101706  0.36987161
   0.81914717  0.90417530  0.63008461
   0.18100486  0.90443096  0.63046851
   0.82897425  0.08832046  0.36661191
   0.81871098  0.09712284  0.62763147
   0.17821661  0.90777107  0.37083110
   0.37680877  0.81718872  0.90819440
   0.62789410  0.18103226  0.09859717
   0.36747827  0.17537876  0.09282539
   0.62743430  0.82091909  0.91141746
   0.62625944  0.18159431  0.90470106
   0.37229480  0.82220183  0.09140713
   0.62736091  0.82123945  0.09235865
   0.37083543  0.17928076  0.90825334
   0.90688286  0.37005962  0.82381323
   0.09594072  0.62978941  0.18041900
   0.09180112  0.36949802  0.17877561
   0.90327973  0.62803412  0.82233498
   0.90443916  0.62927002  0.18009510
   0.08999089  0.36700202  0.82838765
   0.09841661  0.62650187  0.82108239
   0.90747852  0.37104221  0.18054431
   0.90220072  0.82000383  0.63043294
   0.09125807  0.17406985  0.37095482
   0.09600762  0.17887166  0.62916707
   0.90666748  0.82436010  0.36845229
   0.90830987  0.17586101  0.37236298
   0.09890201  0.81940116  0.62994974
   0.09053407  0.82848405  0.36563437
   0.90446209  0.17854010  0.62864777
   0.83040029  0.36431679  0.09053791
   0.18078190  0.62655175  0.90642675
   0.17788113  0.37084989  0.90805316
   0.81937125  0.62628293  0.09749910
   0.17985765  0.62839144  0.09647112
   0.82311549  0.36956665  0.90806962
   0.81979852  0.62687918  0.90669490
   0.17440477  0.36784052  0.09347266
   0.36715532  0.91104815  0.16934694
   0.62638455  0.09755323  0.82146257
   0.36685048  0.09208128  0.82830694
   0.62663347  0.90480727  0.17599326
   0.62488385  0.90324449  0.82651328
   0.36835955  0.09281075  0.17772161
   0.62934272  0.09585871  0.18073016
   0.36508462  0.91111087  0.83719135
   0.00017585  0.99822474  0.50833340
   0.50853728  0.00365116  0.00205915
   0.00027176  0.50600627  0.00176977
   0.50034379  0.75469219  0.00321723
 
 position of ions in cartesian coordinates  (Angst):
  18.58451000 18.64897000  6.90575000
   6.93755000  0.08987000 18.57907000
  18.59270000  6.93851000 18.55384000
  16.26687000 18.94655000  9.48687000
   2.61412000 18.95083000  9.48514000
   9.46078000  2.62595000  0.04707000
   0.01950000  9.53499000 16.27356000
   0.01681000  9.52786000  2.63652000
   0.01828000 16.35142000  9.49537000
   0.01954000  2.57674000  9.48331000
  16.26624000  9.50450000  0.03845000
   2.59997000  9.50303000  0.04514000
   9.44882000  0.02489000  2.53928000
   9.46079000  0.02190000 16.37695000
   9.47402000 16.20146000  0.03905000
  16.79201000 13.87283000  5.08161000
   2.06918000  5.14327000 13.75451000
   1.98755000  5.06744000  5.08978000
  16.74298000 13.82645000 13.76207000
   2.14373000 13.82427000 13.76009000
  16.89017000  5.06365000  5.08426000
  16.80580000  5.13383000 13.74581000
   2.06908000 13.89299000  5.08287000
   5.15740000 16.90840000 13.84522000
  13.79273000  2.05830000  5.11247000
   5.04819000  2.02713000  5.07995000
  13.71122000 16.89477000 13.82589000
  13.71947000  2.12247000 13.72842000
   5.08065000 16.98505000  4.99426000
  13.75283000 16.94014000  5.02445000
   5.12846000  2.10669000 13.76165000
  13.74680000  5.15469000 16.79371000
   5.11155000 13.84663000  2.02856000
   5.04417000  5.09226000  2.04387000
  13.72976000 13.81270000 16.84857000
  13.73978000 13.82818000  2.03535000
   5.09602000  5.13924000 16.83222000
   5.15714000 13.79979000 16.84498000
  13.79476000  5.11702000  2.07534000
  15.89987000 14.31006000  4.63468000
   2.96636000  4.71132000 14.19691000
   2.88341000  4.63254000  4.64770000
  15.85350000 14.26442000 14.21338000
   3.03160000 14.26301000 14.21416000
  15.98276000  4.63999000  4.65529000
  15.90331000  4.70661000 14.18163000
   2.95733000 14.33366000  4.63130000
   4.72311000 16.00055000 14.26295000
  14.23937000  2.94920000  4.67203000
   4.60618000  2.92205000  4.64305000
  14.14964000 15.99065000 14.24714000
  14.16485000  3.01301000 14.17038000
   4.64923000 16.07353000  4.58149000
  14.19163000 16.03512000  4.60517000
   4.68924000  3.00236000 14.19963000
  14.18237000  4.71824000 15.89560000
   4.66936000 14.30777000  2.91155000
   4.60252000  4.64600000  2.93418000
  14.15923000 14.25725000 15.95102000
  14.18219000 14.28400000  2.92093000
   4.66850000  4.70822000 15.92771000
   4.72558000 14.25114000 15.95179000
  14.24152000  4.67093000  2.96331000
  15.96175000 16.08752000  6.35438000
   2.94350000  2.95027000 12.45122000
   2.84787000  2.85511000  6.37819000
  15.90082000 16.02610000 12.47644000
   2.98147000 16.02680000 12.47916000
  16.03215000  2.85384000  6.37328000
  15.92199000  2.95102000 12.43240000
   2.88254000 16.12661000  6.33699000
   6.42468000 16.05002000 16.07246000
  12.46325000  2.94353000  2.94962000
   6.34143000  2.88038000  2.88246000
  12.42169000 16.02219000 16.02728000
  12.42010000  2.97778000 15.92449000
   6.38118000 16.09747000  2.80216000
  12.43632000 16.04248000  2.85374000
   6.38739000  2.92819000 15.99602000
  15.97111000  6.42935000 15.96231000
   2.92854000 12.54262000  2.91989000
   2.84017000  6.38588000  2.89257000
  15.91862000 12.50873000 15.95971000
  15.92889000 12.52237000  2.92135000
   2.88261000  6.41994000 15.99574000
   2.97618000 12.49331000 15.94764000
  16.03758000  6.37884000  2.88902000
  15.33445000 15.46737000  5.18585000
   3.54999000  3.57466000 13.62243000
   3.45913000  3.48681000  5.21243000
  15.28316000 15.41595000 13.65515000
   3.59598000 15.42080000 13.66249000
  15.40201000  3.49912000  5.22463000
  15.31573000  3.57376000 13.60469000
   3.51388000 15.50022000  5.17272000
   5.28268000 15.41713000 15.41017000
  13.65825000  3.53628000  3.54218000
   5.17387000  3.50016000  3.50188000
  13.58866000 15.40978000 15.39432000
  13.59823000  3.58577000 15.31447000
   5.22273000 15.47807000  3.44753000
  13.61695000 15.44153000  3.47189000
   5.24380000  3.56793000 15.35317000
  15.33620000  5.27521000 15.32933000
   3.53344000 13.73845000  3.50200000
   3.45478000  5.21021000  3.50628000
  15.29483000 13.68727000 15.36091000
  15.32422000 13.71882000  3.50319000
   3.52362000  5.27442000 15.35233000
   3.59398000 13.67841000 15.35560000
  15.40465000  5.22035000  3.51847000
  16.37185000 17.43168000  7.95056000
   2.55949000  1.58600000 10.87818000
   2.46719000  1.49135000  7.95712000
  16.30596000 17.35913000 10.87741000
   2.58179000 17.35433000 10.87435000
  16.48500000  1.44203000  7.89465000
  16.29061000  1.60801000 10.83646000
   2.49527000 17.45777000  7.94650000
   8.02122000 16.39979000 17.41400000
  10.83807000  2.59393000  1.64087000
   7.91372000  2.46825000  1.52126000
  10.86074000 16.41158000 17.38897000
  10.82879000  2.60163000 17.26829000
   7.97333000 16.46265000  1.46157000
  10.84043000 16.40665000  1.52824000
   7.93588000  2.51238000 17.38498000
  17.34939000  7.99207000 16.38628000
   1.59963000 10.93028000  2.57338000
   1.51496000  7.99873000  2.51615000
  17.27084000 10.91772000 16.32697000
  17.25878000 10.90786000  2.58161000
   1.47694000  7.93969000 16.47502000
   1.63989000 10.88759000 16.30339000
  17.37374000  7.98655000  2.52084000
  17.25148000 16.39515000 10.88073000
   1.51031000  2.44049000  7.96819000
   1.59855000  2.53164000 10.87300000
  17.33513000 16.47810000  7.93432000
  17.38522000  2.44692000  7.95408000
   1.64631000 16.38026000 10.86744000
   1.49325000 16.55103000  7.89275000
  17.26617000  2.53936000 10.84947000
  16.49818000  7.91462000  1.49421000
   2.57796000 10.88962000 17.27403000
   2.48106000  7.97894000 17.37897000
  16.28941000 10.87277000  1.64285000
   2.55373000 10.91411000  1.61955000
  16.39414000  7.98589000 17.34687000
  16.32133000 10.90528000 17.28597000
   2.45287000  7.97980000  1.54739000
   7.92787000 17.48505000  2.34381000
  10.82754000  1.63867000 16.32217000
   7.89336000  1.51037000 16.47613000
  10.81856000 17.36887000  2.47783000
  10.81351000 17.35741000 16.42201000
   7.92275000  1.52467000  2.48645000
  10.85387000  1.61881000  2.57394000
   7.90516000 17.48562000 16.61475000
  15.50862000 17.20711000  6.96866000
   3.41259000  1.82796000 11.85933000
   3.31415000  1.72825000  6.96579000
  15.45225000 17.14746000 11.86638000
   3.42538000 17.15231000 11.87361000
  15.62868000  1.67710000  6.90440000
  15.43863000  1.84581000 11.82018000
   3.36955000 17.21383000  6.98386000
   7.11859000 15.50014000 17.10402000
  11.83619000  3.43304000  1.85688000
   6.92810000  3.32581000  1.74818000
  11.84212000 15.57089000 17.16472000
  11.81564000  3.44931000 17.03823000
   7.02316000 15.58950000  1.72147000
  11.83032000 15.57126000  1.73939000
   7.00177000  3.40547000 17.10513000
  17.10469000  7.02203000 15.51487000
   1.81465000 11.94200000  3.39783000
   1.73488000  7.00689000  3.36688000
  17.03848000 11.91319000 15.48703000
  17.05217000 11.93215000  3.39173000
   1.70901000  6.96409000 15.60102000
   1.86944000 11.88413000 15.46344000
  17.10774000  7.03618000  3.40019000
  17.01698000 15.55158000 11.87294000
   1.72579000  3.30293000  6.98619000
   1.81862000  3.39577000 11.84910000
  17.09786000 15.63235000  6.93906000
  17.12455000  3.33690000  7.01271000
   1.87744000 15.54015000 11.86384000
   1.71643000 15.71052000  6.88599000
  17.05531000  3.38948000 11.83932000
  15.65388000  6.90804000  1.70510000
   3.42284000 11.88567000 17.07073000
   3.36649000  7.03760000 17.10136000
  15.44785000 11.87494000  1.83620000
   3.39513000 11.91491000  1.81684000
  15.52702000  7.01327000 17.10167000
  15.46620000 11.89188000 17.07578000
   3.29059000  6.97487000  1.76037000
   6.92788000 17.27456000  3.18931000
  11.81638000  1.85532000 15.47060000
   6.92507000  1.75162000 15.59950000
  11.81823000 17.15628000  3.31448000
  11.79352000 17.13118000 15.56572000
   6.94524000  1.76092000  3.34703000
  11.86397000  1.81873000  3.40369000
   6.89735000 17.28040000 15.76682000
   0.01642000 18.92978000  9.57344000
   9.58430000  0.06924000  0.03878000
   0.00851000  9.59384000  0.03333000
   9.43489000 14.30891000  0.06059000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90601

 maximum and minimum number of plane-waves per node :      9066     9056

 maximum number of plane-waves:     90601
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 WARNING: aliasing errors must be expected set NGX to 142 to avoid them
 NGY is ok and might be reduce to 142
 WARNING: aliasing errors must be expected set NGZ to 142 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   187628. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41068. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48363. kBytes
 
     INWAV:  cpu time    6.2422: real time    6.2462
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =280   NGY  =288   NGZ  =280)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          813 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0135: real time    0.0135


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


    POTLOK:  cpu time    0.7869: real time    0.7877
    SETDIJ:  cpu time    0.0408: real time    0.0409
    TRIAL :  cpu time   11.5547: real time   11.5693
    CORREC:  cpu time    4.2619: real time    4.3005
    CHARGE:  cpu time    1.1155: real time    1.1169
    --------------------------------------------
      LOOP:  cpu time   17.7809: real time   17.8372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1567716E+04  (-0.1478854E-08)
 number of electron     873.0000012 magnetization       2.9999999
 augmentation part       44.6742158 magnetization       1.1347194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.19967475
  Ewald energy   TEWEN  =     51303.22894551
  -Hartree energ DENC   =    -87692.88125303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2688.26944446
  PAW double counting   =     84427.22006271   -84413.63774590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10314.02283174
  atomic energy  EATOM  =     41893.90759130
  ---------------------------------------------------
  free energy    TOTEN  =     -1567.71611193 eV

  energy without entropy =    -1567.71611193  energy(sigma->0) =    -1567.71611193


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




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


    POTLOK:  cpu time    0.8552: real time    0.8559
    SETDIJ:  cpu time    0.0417: real time    0.0417
    TRIAL :  cpu time   11.7544: real time   11.7720
    CORREC:  cpu time    4.2585: real time    4.2750
    CHARGE:  cpu time    1.1014: real time    1.1038
    --------------------------------------------
      LOOP:  cpu time   18.0120: real time   18.0494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2255547E-08  (-0.1215640E-08)
 number of electron     873.0000012 magnetization       2.9999999
 augmentation part       44.6742150 magnetization       1.1347192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.19967475
  Ewald energy   TEWEN  =     51303.22894551
  -Hartree energ DENC   =    -87692.88066882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2688.26941387
  PAW double counting   =     84427.22094888   -84413.63849270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10314.02352472
  atomic energy  EATOM  =     41893.90759130
  ---------------------------------------------------
  free energy    TOTEN  =     -1567.71611193 eV

  energy without entropy =    -1567.71611193  energy(sigma->0) =    -1567.71611193


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


  average scaling for gradient   0.9775


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9430  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -54.0448       2 -53.9438       3 -54.0191       4 -44.2153       5 -44.1174
       6 -44.0344       7 -44.2067       8 -44.0927       9 -44.3333      10 -44.0380
      11 -44.1861      12 -44.0813      13 -44.0885      14 -44.2266      15 -75.7613
      16 -40.0179      17 -40.0976      18 -40.1514      19 -39.7950      20 -39.8924
      21 -40.1374      22 -40.0103      23 -40.0564      24 -40.0211      25 -40.0815
      26 -40.1454      27 -39.8490      28 -39.9220      29 -40.1406      30 -40.0635
      31 -40.0953      32 -39.9964      33 -40.0270      34 -40.1527      35 -39.7939
      36 -39.9285      37 -40.1493      38 -39.9581      39 -40.0741      40 -56.9656
      41 -57.0616      42 -57.1033      43 -56.7531      44 -56.8769      45 -57.0735
      46 -56.9430      47 -57.0209      48 -56.9537      49 -57.0343      50 -57.0919
      51 -56.7907      52 -56.8913      53 -57.0776      54 -57.0007      55 -57.0518
      56 -56.9361      57 -57.0167      58 -57.1007      59 -56.7612      60 -56.9327
      61 -57.0869      62 -56.9226      63 -57.0391      64 -58.5977      65 -58.2300
      66 -58.4410      67 -58.1189      68 -58.1852      69 -58.5237      70 -58.1837
      71 -58.5273      72 -58.6107      73 -58.2140      74 -58.4788      75 -58.2892
      76 -58.1698      77 -58.5482      78 -58.3427      79 -58.5740      80 -58.5649
      81 -58.1917      82 -58.4352      83 -58.0865      84 -58.1759      85 -58.5283
      86 -58.1506      87 -58.5146      88 -57.4206      89 -57.4159      90 -57.4917
      91 -57.1644      92 -57.2981      93 -57.4629      94 -57.2908      95 -57.4688
      96 -57.3783      97 -57.3987      98 -57.4964      99 -57.1932     100 -57.2872
     101 -57.4649     102 -57.3577     103 -57.4824     104 -57.3764     105 -57.3815
     106 -57.4986     107 -57.1454     108 -57.3193     109 -57.4846     110 -57.2734
     111 -57.4683     112 -73.5875     113 -73.1975     114 -73.3926     115 -73.1236
     116 -73.1595     117 -73.4941     118 -73.1881     119 -73.4861     120 -73.9294
     121 -73.1725     122 -73.4296     123 -73.7100     124 -73.1512     125 -73.8119
     126 -73.7317     127 -73.5506     128 -73.5685     129 -73.1571     130 -73.3753
     131 -73.1015     132 -73.1581     133 -73.4862     134 -73.1478     135 -73.4785
     136 -73.1369     137 -73.3856     138 -73.1906     139 -73.5954     140 -73.4931
     141 -73.1809     142 -73.4953     143 -73.1726     144 -73.4733     145 -73.1345
     146 -73.4921     147 -73.1642     148 -73.1545     149 -73.5700     150 -73.0970
     151 -73.3759     152 -73.5141     153 -73.1654     154 -73.5572     155 -73.3508
     156 -73.3393     157 -73.4384     158 -73.1761     159 -73.6028     160 -72.4419
     161 -72.0683     162 -72.2648     163 -71.9716     164 -72.0280     165 -72.3630
     166 -72.0324     167 -72.3522     168 -72.4711     169 -72.0562     170 -72.3143
     171 -72.1678     172 -72.0254     173 -72.3888     174 -72.2098     175 -72.4182
     176 -72.4164     177 -72.0306     178 -72.2551     179 -71.9430     180 -72.0218
     181 -72.3643     182 -71.9974     183 -72.3419     184 -71.9658     185 -72.2690
     186 -72.0719     187 -72.4356     188 -72.3584     189 -72.0184     190 -72.3546
     191 -72.0381     192 -72.3498     193 -71.9930     194 -72.3559     195 -72.0146
     196 -72.0235     197 -72.4136     198 -71.9371     199 -72.2560     200 -72.3911
     201 -72.0205     202 -72.4189     203 -72.2232     204 -72.1899     205 -72.3040
     206 -72.0538     207 -72.4726     208 -99.5080     209 -99.3045     210 -99.4722
     211 -78.5501
 
 
 
 E-fermi :  -3.5992     XC(G=0):  -3.8356     alpha+bet : -2.8861


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2334      1.00000
      2     -28.2252      1.00000
      3     -28.2148      1.00000
      4     -28.2082      1.00000
      5     -28.2000      1.00000
      6     -28.1889      1.00000
      7     -28.1325      1.00000
      8     -28.1274      1.00000
      9     -28.1139      1.00000
     10     -26.7474      1.00000
     11     -26.6665      1.00000
     12     -26.6148      1.00000
     13     -26.6104      1.00000
     14     -26.6049      1.00000
     15     -26.5591      1.00000
     16     -26.5421      1.00000
     17     -26.5276      1.00000
     18     -26.5203      1.00000
     19     -26.5146      1.00000
     20     -26.5115      1.00000
     21     -26.4746      1.00000
     22     -26.4730      1.00000
     23     -26.4470      1.00000
     24     -26.2676      1.00000
     25     -26.2411      1.00000
     26     -26.2357      1.00000
     27     -26.2178      1.00000
     28     -26.2139      1.00000
     29     -26.2044      1.00000
     30     -26.1909      1.00000
     31     -26.1828      1.00000
     32     -26.1455      1.00000
     33     -26.1330      1.00000
     34     -21.7589      1.00000
     35     -21.6514      1.00000
     36     -21.6272      1.00000
     37     -21.6188      1.00000
     38     -21.6158      1.00000
     39     -21.5591      1.00000
     40     -21.5445      1.00000
     41     -21.5344      1.00000
     42     -21.5187      1.00000
     43     -21.5185      1.00000
     44     -21.4919      1.00000
     45     -21.4897      1.00000
     46     -21.4402      1.00000
     47     -21.4209      1.00000
     48     -21.2801      1.00000
     49     -21.2605      1.00000
     50     -21.2464      1.00000
     51     -21.2411      1.00000
     52     -21.2384      1.00000
     53     -21.2225      1.00000
     54     -21.2117      1.00000
     55     -21.2052      1.00000
     56     -21.1910      1.00000
     57     -21.1517      1.00000
     58     -21.1354      1.00000
     59     -20.3898      1.00000
     60     -20.3624      1.00000
     61     -20.3396      1.00000
     62     -20.3271      1.00000
     63     -20.2700      1.00000
     64     -20.2489      1.00000
     65     -20.2443      1.00000
     66     -20.0520      1.00000
     67     -19.9634      1.00000
     68     -19.9458      1.00000
     69     -19.9042      1.00000
     70     -19.8576      1.00000
     71     -19.8375      1.00000
     72     -19.8164      1.00000
     73     -19.7913      1.00000
     74     -19.7774      1.00000
     75     -19.7015      1.00000
     76     -19.6900      1.00000
     77     -19.6710      1.00000
     78     -19.5979      1.00000
     79     -19.5841      1.00000
     80     -19.5436      1.00000
     81     -19.5178      1.00000
     82     -19.4598      1.00000
     83     -19.3384      1.00000
     84     -19.1963      1.00000
     85     -19.0989      1.00000
     86     -18.9832      1.00000
     87     -18.9631      1.00000
     88     -18.9392      1.00000
     89     -18.8905      1.00000
     90     -18.8674      1.00000
     91     -18.8200      1.00000
     92     -18.7956      1.00000
     93     -18.6829      1.00000
     94     -17.1212      1.00000
     95     -17.1171      1.00000
     96     -17.1151      1.00000
     97     -17.0938      1.00000
     98     -17.0886      1.00000
     99     -17.0459      1.00000
    100     -17.0247      1.00000
    101     -17.0203      1.00000
    102     -17.0005      1.00000
    103     -16.9844      1.00000
    104     -16.9785      1.00000
    105     -16.9426      1.00000
    106     -16.9025      1.00000
    107     -16.8756      1.00000
    108     -16.8093      1.00000
    109     -16.7592      1.00000
    110     -14.7558      1.00000
    111     -14.7521      1.00000
    112     -14.7206      1.00000
    113     -14.7095      1.00000
    114     -14.7023      1.00000
    115     -14.6903      1.00000
    116     -14.6885      1.00000
    117     -14.6831      1.00000
    118     -14.6416      1.00000
    119     -14.6223      1.00000
    120     -14.6151      1.00000
    121     -14.5966      1.00000
    122     -14.5923      1.00000
    123     -14.5869      1.00000
    124     -14.4509      1.00000
    125     -14.4305      1.00000
    126     -14.4182      1.00000
    127     -14.3686      1.00000
    128     -14.3444      1.00000
    129     -14.3282      1.00000
    130     -14.2725      1.00000
    131     -14.2214      1.00000
    132     -14.2074      1.00000
    133     -14.1858      1.00000
    134     -14.1173      1.00000
    135     -14.1024      1.00000
    136     -14.0890      1.00000
    137     -14.0598      1.00000
    138     -14.0038      1.00000
    139     -13.9740      1.00000
    140     -13.9469      1.00000
    141     -13.8351      1.00000
    142     -13.8260      1.00000
    143     -13.8216      1.00000
    144     -13.7604      1.00000
    145     -13.7306      1.00000
    146     -13.7071      1.00000
    147     -13.6983      1.00000
    148     -13.6864      1.00000
    149     -13.6783      1.00000
    150     -13.6351      1.00000
    151     -13.6037      1.00000
    152     -13.5845      1.00000
    153     -13.5729      1.00000
    154     -13.5654      1.00000
    155     -13.5605      1.00000
    156     -13.4840      1.00000
    157     -13.4503      1.00000
    158     -12.6531      1.00000
    159     -12.6374      1.00000
    160     -12.5791      1.00000
    161     -12.5593      1.00000
    162     -12.5570      1.00000
    163     -12.5390      1.00000
    164     -12.5124      1.00000
    165     -12.5065      1.00000
    166     -12.4732      1.00000
    167     -12.4515      1.00000
    168     -12.4392      1.00000
    169     -12.4202      1.00000
    170     -12.3944      1.00000
    171     -12.3762      1.00000
    172     -12.3249      1.00000
    173     -12.2525      1.00000
    174     -11.7808      1.00000
    175     -11.6409      1.00000
    176     -11.6132      1.00000
    177     -11.5918      1.00000
    178     -11.4851      1.00000
    179     -11.4571      1.00000
    180     -11.4454      1.00000
    181     -11.3369      1.00000
    182     -10.7859      1.00000
    183     -10.6905      1.00000
    184     -10.6075      1.00000
    185     -10.5930      1.00000
    186     -10.5776      1.00000
    187     -10.5570      1.00000
    188     -10.5373      1.00000
    189     -10.5146      1.00000
    190     -10.5093      1.00000
    191     -10.4442      1.00000
    192     -10.4396      1.00000
    193     -10.4207      1.00000
    194     -10.4068      1.00000
    195     -10.3812      1.00000
    196     -10.3717      1.00000
    197     -10.3162      1.00000
    198     -10.2954      1.00000
    199     -10.2668      1.00000
    200     -10.2308      1.00000
    201     -10.1843      1.00000
    202     -10.1225      1.00000
    203     -10.0981      1.00000
    204     -10.0745      1.00000
    205     -10.0403      1.00000
    206     -10.0281      1.00000
    207     -10.0020      1.00000
    208      -9.9856      1.00000
    209      -9.9601      1.00000
    210      -9.9377      1.00000
    211      -9.9319      1.00000
    212      -9.9239      1.00000
    213      -9.9101      1.00000
    214      -9.8993      1.00000
    215      -9.8858      1.00000
    216      -9.8717      1.00000
    217      -9.8601      1.00000
    218      -9.8490      1.00000
    219      -9.8320      1.00000
    220      -9.8170      1.00000
    221      -9.7960      1.00000
    222      -9.7803      1.00000
    223      -9.7655      1.00000
    224      -9.7482      1.00000
    225      -9.7381      1.00000
    226      -9.7060      1.00000
    227      -9.6960      1.00000
    228      -9.6548      1.00000
    229      -9.6006      1.00000
    230      -9.4711      1.00000
    231      -9.3565      1.00000
    232      -9.3521      1.00000
    233      -9.3382      1.00000
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    485       1.0604      0.00000
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    550       3.3658      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2334      1.00000
      2     -28.2252      1.00000
      3     -28.2148      1.00000
      4     -28.2082      1.00000
      5     -28.2000      1.00000
      6     -28.1889      1.00000
      7     -28.1325      1.00000
      8     -28.1275      1.00000
      9     -28.1139      1.00000
     10     -26.7014      1.00000
     11     -26.6219      1.00000
     12     -26.6144      1.00000
     13     -26.6104      1.00000
     14     -26.6049      1.00000
     15     -26.5591      1.00000
     16     -26.5421      1.00000
     17     -26.5276      1.00000
     18     -26.5202      1.00000
     19     -26.5113      1.00000
     20     -26.4730      1.00000
     21     -26.4564      1.00000
     22     -26.4470      1.00000
     23     -26.4147      1.00000
     24     -26.2676      1.00000
     25     -26.2409      1.00000
     26     -26.2357      1.00000
     27     -26.2178      1.00000
     28     -26.2137      1.00000
     29     -26.2044      1.00000
     30     -26.1909      1.00000
     31     -26.1828      1.00000
     32     -26.1455      1.00000
     33     -26.1329      1.00000
     34     -21.7146      1.00000
     35     -21.6272      1.00000
     36     -21.6188      1.00000
     37     -21.6168      1.00000
     38     -21.6109      1.00000
     39     -21.5445      1.00000
     40     -21.5344      1.00000
     41     -21.5187      1.00000
     42     -21.5185      1.00000
     43     -21.5009      1.00000
     44     -21.4904      1.00000
     45     -21.4434      1.00000
     46     -21.4402      1.00000
     47     -21.4209      1.00000
     48     -21.2801      1.00000
     49     -21.2592      1.00000
     50     -21.2411      1.00000
     51     -21.2384      1.00000
     52     -21.2222      1.00000
     53     -21.2117      1.00000
     54     -21.2052      1.00000
     55     -21.1910      1.00000
     56     -21.1517      1.00000
     57     -21.1353      1.00000
     58     -20.3894      1.00000
     59     -20.3622      1.00000
     60     -20.3393      1.00000
     61     -20.3183      1.00000
     62     -20.2648      1.00000
     63     -20.2460      1.00000
     64     -20.2294      1.00000
     65     -20.0388      1.00000
     66     -19.9555      1.00000
     67     -19.9416      1.00000
     68     -19.8963      1.00000
     69     -19.8559      1.00000
     70     -19.8365      1.00000
     71     -19.8009      1.00000
     72     -19.7791      1.00000
     73     -19.7699      1.00000
     74     -19.7013      1.00000
     75     -19.6876      1.00000
     76     -19.6664      1.00000
     77     -19.5812      1.00000
     78     -19.5570      1.00000
     79     -19.5374      1.00000
     80     -19.5177      1.00000
     81     -19.4596      1.00000
     82     -19.3361      1.00000
     83     -19.1961      1.00000
     84     -19.0856      1.00000
     85     -18.9813      1.00000
     86     -18.9622      1.00000
     87     -18.9355      1.00000
     88     -18.8856      1.00000
     89     -18.8557      1.00000
     90     -18.8173      1.00000
     91     -18.7912      1.00000
     92     -18.7562      1.00000
     93     -18.6697      1.00000
     94     -17.1211      1.00000
     95     -17.1171      1.00000
     96     -17.1149      1.00000
     97     -17.0936      1.00000
     98     -17.0819      1.00000
     99     -17.0458      1.00000
    100     -17.0246      1.00000
    101     -17.0150      1.00000
    102     -16.9976      1.00000
    103     -16.9842      1.00000
    104     -16.9703      1.00000
    105     -16.9357      1.00000
    106     -16.9025      1.00000
    107     -16.8749      1.00000
    108     -16.7965      1.00000
    109     -16.7578      1.00000
    110     -14.7527      1.00000
    111     -14.7508      1.00000
    112     -14.7177      1.00000
    113     -14.7065      1.00000
    114     -14.6942      1.00000
    115     -14.6880      1.00000
    116     -14.6858      1.00000
    117     -14.6739      1.00000
    118     -14.6309      1.00000
    119     -14.6111      1.00000
    120     -14.6021      1.00000
    121     -14.5961      1.00000
    122     -14.5870      1.00000
    123     -14.5741      1.00000
    124     -14.4313      1.00000
    125     -14.4172      1.00000
    126     -14.4139      1.00000
    127     -14.3657      1.00000
    128     -14.3400      1.00000
    129     -14.3230      1.00000
    130     -14.2617      1.00000
    131     -14.2207      1.00000
    132     -14.2016      1.00000
    133     -14.1768      1.00000
    134     -14.1048      1.00000
    135     -14.0920      1.00000
    136     -14.0805      1.00000
    137     -14.0526      1.00000
    138     -13.9880      1.00000
    139     -13.9555      1.00000
    140     -13.9432      1.00000
    141     -13.8283      1.00000
    142     -13.8194      1.00000
    143     -13.7992      1.00000
    144     -13.7550      1.00000
    145     -13.7183      1.00000
    146     -13.7019      1.00000
    147     -13.6933      1.00000
    148     -13.6845      1.00000
    149     -13.6722      1.00000
    150     -13.6254      1.00000
    151     -13.5967      1.00000
    152     -13.5827      1.00000
    153     -13.5679      1.00000
    154     -13.5635      1.00000
    155     -13.5538      1.00000
    156     -13.4689      1.00000
    157     -13.4418      1.00000
    158     -12.6479      1.00000
    159     -12.6361      1.00000
    160     -12.5717      1.00000
    161     -12.5541      1.00000
    162     -12.5447      1.00000
    163     -12.5346      1.00000
    164     -12.5091      1.00000
    165     -12.5050      1.00000
    166     -12.4610      1.00000
    167     -12.4410      1.00000
    168     -12.4288      1.00000
    169     -12.4193      1.00000
    170     -12.3896      1.00000
    171     -12.3715      1.00000
    172     -12.3045      1.00000
    173     -12.2463      1.00000
    174     -11.7710      1.00000
    175     -11.6294      1.00000
    176     -11.6041      1.00000
    177     -11.5839      1.00000
    178     -11.4727      1.00000
    179     -11.4436      1.00000
    180     -11.4388      1.00000
    181     -11.3138      1.00000
    182     -10.6963      1.00000
    183     -10.6601      1.00000
    184     -10.6009      1.00000
    185     -10.5916      1.00000
    186     -10.5621      1.00000
    187     -10.5559      1.00000
    188     -10.5278      1.00000
    189     -10.5088      1.00000
    190     -10.5055      1.00000
    191     -10.4413      1.00000
    192     -10.4286      1.00000
    193     -10.4139      1.00000
    194     -10.4050      1.00000
    195     -10.3784      1.00000
    196     -10.3654      1.00000
    197     -10.3071      1.00000
    198     -10.2777      1.00000
    199     -10.2588      1.00000
    200     -10.2179      1.00000
    201     -10.1773      1.00000
    202     -10.1004      1.00000
    203     -10.0717      1.00000
    204     -10.0288      1.00000
    205     -10.0244      1.00000
    206      -9.9983      1.00000
    207      -9.9833      1.00000
    208      -9.9532      1.00000
    209      -9.9441      1.00000
    210      -9.9332      1.00000
    211      -9.9183      1.00000
    212      -9.9061      1.00000
    213      -9.9022      1.00000
    214      -9.8966      1.00000
    215      -9.8799      1.00000
    216      -9.8697      1.00000
    217      -9.8482      1.00000
    218      -9.8279      1.00000
    219      -9.8226      1.00000
    220      -9.7982      1.00000
    221      -9.7901      1.00000
    222      -9.7750      1.00000
    223      -9.7614      1.00000
    224      -9.7429      1.00000
    225      -9.7352      1.00000
    226      -9.7042      1.00000
    227      -9.6864      1.00000
    228      -9.6512      1.00000
    229      -9.6002      1.00000
    230      -9.4632      1.00000
    231      -9.3539      1.00000
    232      -9.3445      1.00000
    233      -9.3316      1.00000
    234      -9.3137      1.00000
    235      -9.2843      1.00000
    236      -9.2592      1.00000
    237      -9.2475      1.00000
    238      -9.2198      1.00000
    239      -9.2033      1.00000
    240      -9.1915      1.00000
    241      -9.0744      1.00000
    242      -8.6943      1.00000
    243      -8.6725      1.00000
    244      -8.6241      1.00000
    245      -8.5768      1.00000
    246      -8.5669      1.00000
    247      -8.5516      1.00000
    248      -8.4639      1.00000
    249      -8.4287      1.00000
    250      -8.4186      1.00000
    251      -8.3206      1.00000
    252      -8.2569      1.00000
    253      -8.2163      1.00000
    254      -8.1270      1.00000
    255      -8.0906      1.00000
    256      -8.0630      1.00000
    257      -8.0516      1.00000
    258      -8.0236      1.00000
    259      -7.9900      1.00000
    260      -7.9732      1.00000
    261      -7.9582      1.00000
    262      -7.9506      1.00000
    263      -7.9194      1.00000
    264      -7.9115      1.00000
    265      -7.8950      1.00000
    266      -7.8706      1.00000
    267      -7.8355      1.00000
    268      -7.7992      1.00000
    269      -7.7769      1.00000
    270      -7.7628      1.00000
    271      -7.7307      1.00000
    272      -7.7084      1.00000
    273      -7.6428      1.00000
    274      -7.6379      1.00000
    275      -7.6192      1.00000
    276      -7.6038      1.00000
    277      -7.5965      1.00000
    278      -7.5459      1.00000
    279      -7.4901      1.00000
    280      -7.4757      1.00000
    281      -7.3367      1.00000
    282      -7.3150      1.00000
    283      -7.3118      1.00000
    284      -7.2990      1.00000
    285      -7.2811      1.00000
    286      -7.2037      1.00000
    287      -7.2001      1.00000
    288      -7.1514      1.00000
    289      -7.1320      1.00000
    290      -7.1248      1.00000
    291      -7.1058      1.00000
    292      -7.0551      1.00000
    293      -7.0098      1.00000
    294      -6.9984      1.00000
    295      -6.9807      1.00000
    296      -6.9503      1.00000
    297      -6.9369      1.00000
    298      -6.9136      1.00000
    299      -6.8755      1.00000
    300      -6.8670      1.00000
    301      -6.8563      1.00000
    302      -6.8253      1.00000
    303      -6.8194      1.00000
    304      -6.8024      1.00000
    305      -6.7861      1.00000
    306      -6.7782      1.00000
    307      -6.7661      1.00000
    308      -6.7460      1.00000
    309      -6.7355      1.00000
    310      -6.7087      1.00000
    311      -6.6848      1.00000
    312      -6.6475      1.00000
    313      -6.6174      1.00000
    314      -6.5751      1.00000
    315      -6.5672      1.00000
    316      -6.5601      1.00000
    317      -6.5295      1.00000
    318      -6.5176      1.00000
    319      -6.4819      1.00000
    320      -6.4766      1.00000
    321      -6.4602      1.00000
    322      -6.4381      1.00000
    323      -6.4102      1.00000
    324      -6.3980      1.00000
    325      -6.3861      1.00000
    326      -6.3701      1.00000
    327      -6.3678      1.00000
    328      -6.3326      1.00000
    329      -6.3004      1.00000
    330      -6.2860      1.00000
    331      -6.2661      1.00000
    332      -6.2545      1.00000
    333      -6.2428      1.00000
    334      -6.2343      1.00000
    335      -6.2183      1.00000
    336      -6.2133      1.00000
    337      -6.1893      1.00000
    338      -6.1780      1.00000
    339      -6.1687      1.00000
    340      -6.1552      1.00000
    341      -6.1430      1.00000
    342      -6.1267      1.00000
    343      -6.0488      1.00000
    344      -6.0421      1.00000
    345      -6.0234      1.00000
    346      -6.0002      1.00000
    347      -5.9959      1.00000
    348      -5.9788      1.00000
    349      -5.9758      1.00000
    350      -5.9655      1.00000
    351      -5.9403      1.00000
    352      -5.9236      1.00000
    353      -5.9046      1.00000
    354      -5.8898      1.00000
    355      -5.8787      1.00000
    356      -5.8633      1.00000
    357      -5.8581      1.00000
    358      -5.8338      1.00000
    359      -5.8095      1.00000
    360      -5.7995      1.00000
    361      -5.7881      1.00000
    362      -5.7643      1.00000
    363      -5.7379      1.00000
    364      -5.7241      1.00000
    365      -5.6832      1.00000
    366      -5.6533      1.00000
    367      -5.5873      1.00000
    368      -5.5564      1.00000
    369      -5.5429      1.00000
    370      -5.5224      1.00000
    371      -5.5177      1.00000
    372      -5.4901      1.00000
    373      -5.4310      1.00000
    374      -5.3980      1.00000
    375      -5.3847      1.00000
    376      -5.3714      1.00000
    377      -5.3603      1.00000
    378      -5.3449      1.00000
    379      -5.3418      1.00000
    380      -5.3043      1.00000
    381      -5.3000      1.00000
    382      -5.2471      1.00000
    383      -5.2220      1.00000
    384      -5.2161      1.00000
    385      -5.2005      1.00000
    386      -5.1979      1.00000
    387      -5.1731      1.00000
    388      -5.1354      1.00000
    389      -5.1092      1.00000
    390      -5.1001      1.00000
    391      -5.0966      1.00000
    392      -5.0922      1.00000
    393      -5.0851      1.00000
    394      -5.0752      1.00000
    395      -5.0374      1.00000
    396      -5.0275      1.00000
    397      -5.0101      1.00000
    398      -4.9846      1.00000
    399      -4.9700      1.00000
    400      -4.9644      1.00000
    401      -4.9429      1.00000
    402      -4.9382      1.00000
    403      -4.9148      1.00000
    404      -4.8734      1.00000
    405      -4.8692      1.00000
    406      -4.8652      1.00000
    407      -4.8459      1.00000
    408      -4.8443      1.00000
    409      -4.8343      1.00000
    410      -4.8239      1.00000
    411      -4.8024      1.00000
    412      -4.7868      1.00000
    413      -4.7750      1.00000
    414      -4.7443      1.00000
    415      -4.6765      1.00000
    416      -4.6481      1.00000
    417      -4.6251      1.00000
    418      -4.5831      1.00000
    419      -4.1388      1.00000
    420      -4.1292      1.00000
    421      -4.0853      1.00000
    422      -4.0634      1.00000
    423      -4.0568      1.00000
    424      -3.9591      1.00000
    425      -3.9445      1.00000
    426      -3.9364      1.00000
    427      -3.9302      1.00000
    428      -3.9155      1.00000
    429      -3.9098      1.00000
    430      -3.8370      1.00000
    431      -3.8097      1.00000
    432      -3.8001      1.00000
    433      -3.7097      1.00000
    434      -3.6876      1.00000
    435      -3.6715      1.00000
    436      -3.3984      0.00000
    437      -3.2632      0.00000
    438      -2.8322      0.00000
    439      -0.6443      0.00000
    440      -0.6214      0.00000
    441      -0.5524      0.00000
    442      -0.4384      0.00000
    443      -0.4238      0.00000
    444      -0.3901      0.00000
    445      -0.3762      0.00000
    446      -0.3679      0.00000
    447      -0.3474      0.00000
    448      -0.2516      0.00000
    449      -0.2452      0.00000
    450      -0.2375      0.00000
    451      -0.2305      0.00000
    452      -0.2281      0.00000
    453      -0.1945      0.00000
    454      -0.1541      0.00000
    455      -0.1308      0.00000
    456      -0.0839      0.00000
    457      -0.0750      0.00000
    458      -0.0526      0.00000
    459      -0.0384      0.00000
    460      -0.0184      0.00000
    461      -0.0127      0.00000
    462      -0.0060      0.00000
    463       0.0115      0.00000
    464       0.0254      0.00000
    465       0.0483      0.00000
    466       0.0730      0.00000
    467       0.1841      0.00000
    468       0.1975      0.00000
    469       0.2159      0.00000
    470       0.2813      0.00000
    471       0.3133      0.00000
    472       0.3267      0.00000
    473       0.4433      0.00000
    474       0.4620      0.00000
    475       0.4715      0.00000
    476       0.5226      0.00000
    477       0.5417      0.00000
    478       0.5643      0.00000
    479       0.6923      0.00000
    480       0.7436      0.00000
    481       0.7709      0.00000
    482       0.8808      0.00000
    483       1.0182      0.00000
    484       1.0444      0.00000
    485       1.0622      0.00000
    486       1.1727      0.00000
    487       1.2042      0.00000
    488       1.2112      0.00000
    489       1.2214      0.00000
    490       1.3411      0.00000
    491       1.3554      0.00000
    492       1.3827      0.00000
    493       1.4271      0.00000
    494       1.4427      0.00000
    495       1.4524      0.00000
    496       1.4675      0.00000
    497       1.4925      0.00000
    498       1.5560      0.00000
    499       1.6077      0.00000
    500       1.6542      0.00000
    501       1.8590      0.00000
    502       1.9127      0.00000
    503       1.9270      0.00000
    504       1.9482      0.00000
    505       2.0920      0.00000
    506       2.1377      0.00000
    507       2.2614      0.00000
    508       2.3364      0.00000
    509       2.3434      0.00000
    510       2.3823      0.00000
    511       2.4000      0.00000
    512       2.4246      0.00000
    513       2.4358      0.00000
    514       2.4562      0.00000
    515       2.4695      0.00000
    516       2.4923      0.00000
    517       2.5193      0.00000
    518       2.6005      0.00000
    519       2.6188      0.00000
    520       2.6666      0.00000
    521       2.6863      0.00000
    522       2.7375      0.00000
    523       2.8248      0.00000
    524       2.8413      0.00000
    525       2.8585      0.00000
    526       2.9798      0.00000
    527       2.9907      0.00000
    528       2.9969      0.00000
    529       3.0081      0.00000
    530       3.0348      0.00000
    531       3.0412      0.00000
    532       3.0641      0.00000
    533       3.0678      0.00000
    534       3.0783      0.00000
    535       3.0922      0.00000
    536       3.1215      0.00000
    537       3.1338      0.00000
    538       3.1399      0.00000
    539       3.1562      0.00000
    540       3.1673      0.00000
    541       3.1738      0.00000
    542       3.1973      0.00000
    543       3.2283      0.00000
    544       3.2478      0.00000
    545       3.2677      0.00000
    546       3.2995      0.00000
    547       3.3185      0.00000
    548       3.3345      0.00000
    549       3.3460      0.00000
    550       3.3594      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
-30.558   0.000  -0.002   5.094  -0.000   0.001   0.004   0.012
  0.000 -30.559   0.000  -0.000   5.094  -0.000  -0.020  -0.064
 -0.002   0.000 -30.559   0.001  -0.000   5.094   0.004   0.012
  5.094  -0.000   0.001   5.661   0.000  -0.000  -0.000   0.000
 -0.000   5.094  -0.000   0.000   5.662   0.000   0.002   0.000
  0.001  -0.000   5.094  -0.000   0.000   5.661  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.416   7.113
  0.012  -0.064   0.012   0.000   0.000   0.000   7.113  35.177
 pseudopotential strength for first ion, spin component:           2
-30.558   0.000  -0.002   5.094  -0.000   0.001   0.004   0.012
  0.000 -30.559   0.000  -0.000   5.094  -0.000  -0.020  -0.064
 -0.002   0.000 -30.559   0.001  -0.000   5.094   0.004   0.012
  5.094  -0.000   0.001   5.661   0.000  -0.000  -0.000   0.000
 -0.000   5.094  -0.000   0.000   5.662   0.000   0.002   0.000
  0.001  -0.000   5.094  -0.000   0.000   5.661  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.416   7.113
  0.012  -0.064   0.012   0.000   0.000   0.000   7.113  35.177
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.000  -0.013   0.004
  0.000   2.000   0.000  -0.000  -0.005  -0.000   0.066  -0.022
  0.000   0.000   2.000   0.000  -0.000  -0.005  -0.012   0.004
 -0.005  -0.000   0.000   0.007  -0.000   0.000  -0.006   0.000
 -0.000  -0.005  -0.000  -0.000   0.013  -0.000   0.046  -0.000
  0.000  -0.000  -0.005   0.000  -0.000   0.007  -0.006   0.000
 -0.013   0.066  -0.012  -0.006   0.046  -0.006   0.220  -0.001
  0.004  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.989
  3        0.025   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.341
  5        0.143   0.148   0.053   0.344
  6        0.144   0.152   0.055   0.352
  7        0.142   0.146   0.052   0.340
  8        0.143   0.148   0.053   0.344
  9        0.139   0.141   0.049   0.329
 10        0.145   0.153   0.055   0.353
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.142   0.151   0.054   0.347
 14        0.141   0.148   0.053   0.343
 15        0.384   0.442   8.989   9.815
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.870   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.641
 43        0.870   1.771   0.000   2.641
 44        0.870   1.771   0.000   2.641
 45        0.869   1.771   0.000   2.641
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.868   1.768   0.000   2.636
 49        0.870   1.773   0.000   2.643
 50        0.870   1.774   0.000   2.644
 51        0.868   1.769   0.000   2.637
 52        0.871   1.773   0.000   2.643
 53        0.868   1.769   0.000   2.637
 54        0.868   1.770   0.000   2.638
 55        0.870   1.773   0.000   2.644
 56        0.869   1.772   0.000   2.642
 57        0.870   1.770   0.000   2.640
 58        0.870   1.772   0.000   2.641
 59        0.869   1.770   0.000   2.640
 60        0.870   1.770   0.000   2.640
 61        0.870   1.772   0.000   2.642
 62        0.869   1.770   0.000   2.640
 63        0.870   1.771   0.000   2.640
 64        0.875   1.764   0.000   2.638
 65        0.874   1.777   0.000   2.652
 66        0.875   1.774   0.000   2.649
 67        0.873   1.769   0.000   2.643
 68        0.873   1.770   0.000   2.643
 69        0.875   1.771   0.000   2.646
 70        0.875   1.776   0.000   2.650
 71        0.874   1.766   0.000   2.640
 72        0.873   1.762   0.000   2.635
 73        0.874   1.777   0.000   2.651
 74        0.875   1.773   0.000   2.648
 75        0.872   1.767   0.000   2.639
 76        0.875   1.776   0.000   2.650
 77        0.873   1.767   0.000   2.639
 78        0.872   1.771   0.000   2.642
 79        0.876   1.771   0.000   2.646
 80        0.875   1.766   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.874   1.772   0.000   2.647
 83        0.874   1.772   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.875   1.769   0.000   2.644
 86        0.874   1.774   0.000   2.647
 87        0.875   1.769   0.000   2.644
 88        0.861   1.786   0.000   2.647
 89        0.863   1.787   0.000   2.651
 90        0.863   1.788   0.000   2.651
 91        0.861   1.784   0.000   2.645
 92        0.861   1.782   0.000   2.644
 93        0.862   1.789   0.000   2.651
 94        0.863   1.788   0.000   2.651
 95        0.861   1.784   0.000   2.645
 96        0.860   1.785   0.000   2.646
 97        0.863   1.787   0.000   2.650
 98        0.863   1.789   0.000   2.652
 99        0.861   1.785   0.000   2.646
100        0.863   1.788   0.000   2.651
101        0.861   1.784   0.000   2.645
102        0.862   1.784   0.000   2.646
103        0.862   1.791   0.000   2.653
104        0.861   1.789   0.000   2.650
105        0.863   1.785   0.000   2.648
106        0.862   1.786   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.648
109        0.862   1.787   0.000   2.649
110        0.862   1.786   0.000   2.648
111        0.862   1.787   0.000   2.648
112        1.266   2.574   0.000   3.841
113        1.264   2.583   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.263   2.584   0.000   3.846
116        1.263   2.581   0.000   3.845
117        1.265   2.576   0.000   3.841
118        1.263   2.585   0.000   3.848
119        1.267   2.575   0.000   3.842
120        1.260   2.565   0.000   3.825
121        1.264   2.585   0.000   3.849
122        1.266   2.579   0.000   3.845
123        1.255   2.569   0.000   3.824
124        1.264   2.585   0.000   3.849
125        1.259   2.564   0.000   3.824
126        1.255   2.570   0.000   3.824
127        1.268   2.577   0.000   3.845
128        1.266   2.575   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.578   0.000   3.844
131        1.263   2.584   0.000   3.847
132        1.264   2.582   0.000   3.846
133        1.265   2.574   0.000   3.840
134        1.263   2.584   0.000   3.846
135        1.267   2.576   0.000   3.844
136        1.262   2.581   0.000   3.843
137        1.266   2.582   0.000   3.848
138        1.264   2.586   0.000   3.850
139        1.266   2.570   0.000   3.836
140        1.268   2.580   0.000   3.848
141        1.262   2.580   0.000   3.842
142        1.265   2.571   0.000   3.836
143        1.264   2.586   0.000   3.850
144        1.265   2.575   0.000   3.840
145        1.264   2.583   0.000   3.847
146        1.267   2.577   0.000   3.844
147        1.263   2.584   0.000   3.847
148        1.264   2.584   0.000   3.847
149        1.266   2.576   0.000   3.842
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.267   2.572   0.000   3.840
153        1.263   2.583   0.000   3.846
154        1.266   2.577   0.000   3.843
155        1.266   2.577   0.000   3.843
156        1.265   2.578   0.000   3.842
157        1.266   2.579   0.000   3.845
158        1.264   2.581   0.000   3.845
159        1.266   2.572   0.000   3.838
160        1.280   2.560   0.000   3.840
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.844
163        1.278   2.565   0.000   3.844
164        1.278   2.566   0.000   3.844
165        1.279   2.562   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.280   2.563   0.000   3.843
168        1.280   2.564   0.000   3.844
169        1.279   2.568   0.000   3.847
170        1.279   2.565   0.000   3.845
171        1.279   2.570   0.000   3.849
172        1.279   2.569   0.000   3.848
173        1.279   2.566   0.000   3.845
174        1.279   2.570   0.000   3.849
175        1.280   2.565   0.000   3.845
176        1.280   2.561   0.000   3.840
177        1.279   2.566   0.000   3.845
178        1.279   2.565   0.000   3.844
179        1.279   2.565   0.000   3.844
180        1.279   2.566   0.000   3.845
181        1.279   2.561   0.000   3.840
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.278   2.564   0.000   3.843
185        1.279   2.567   0.000   3.846
186        1.279   2.568   0.000   3.847
187        1.280   2.559   0.000   3.839
188        1.280   2.566   0.000   3.846
189        1.279   2.564   0.000   3.842
190        1.279   2.560   0.000   3.839
191        1.279   2.568   0.000   3.847
192        1.279   2.561   0.000   3.840
193        1.279   2.567   0.000   3.846
194        1.280   2.564   0.000   3.844
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.846
197        1.280   2.561   0.000   3.841
198        1.279   2.566   0.000   3.845
199        1.279   2.565   0.000   3.844
200        1.279   2.563   0.000   3.842
201        1.279   2.566   0.000   3.844
202        1.280   2.561   0.000   3.841
203        1.279   2.565   0.000   3.844
204        1.279   2.563   0.000   3.842
205        1.279   2.565   0.000   3.844
206        1.279   2.566   0.000   3.845
207        1.279   2.558   0.000   3.838
208        1.591   3.625   0.000   5.216
209        1.593   3.622   0.000   5.215
210        1.591   3.626   0.000   5.217
211        1.607   3.088   0.000   4.695
------------------------------------------------
tot      208.305 409.831   9.571 627.707
 


 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   0.001
  7       -0.000  -0.000   0.000  -0.000
  8       -0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.012   0.030   0.777   0.795
 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   0.002   0.000   0.002
 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   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.002   0.000   0.002
 52        0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 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        0.003   0.005   0.000   0.007
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.003   0.006   0.000   0.009
 76        0.000   0.000   0.000   0.000
 77        0.002   0.005   0.000   0.007
 78        0.003   0.005   0.000   0.009
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000  -0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.001   0.000   0.001
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108       -0.000   0.000   0.000   0.000
109       -0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.021   0.072   0.000   0.093
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.024   0.091   0.000   0.114
124        0.000   0.000   0.000   0.000
125        0.020   0.068   0.000   0.088
126        0.024   0.089   0.000   0.113
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000  -0.000   0.000  -0.000
130       -0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000  -0.000   0.000  -0.000
137       -0.000   0.000   0.000   0.000
138       -0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140        0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151       -0.000   0.000   0.000   0.000
152        0.001   0.007   0.000   0.008
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.001   0.009   0.000   0.010
156        0.001   0.010   0.000   0.011
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159        0.001   0.006   0.000   0.007
160        0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164        0.000   0.000   0.000   0.000
165        0.000  -0.000   0.000  -0.000
166        0.000  -0.000   0.000  -0.000
167        0.000  -0.000   0.000  -0.000
168        0.005   0.005   0.000   0.010
169        0.000  -0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.005   0.004   0.000   0.009
172        0.000  -0.000   0.000   0.000
173        0.004   0.004   0.000   0.009
174        0.005   0.004   0.000   0.009
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178       -0.000   0.000   0.000   0.000
179        0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181        0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186        0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189        0.000   0.000   0.000   0.000
190        0.000   0.000   0.000   0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000   0.000   0.000   0.000
194        0.000   0.000   0.000   0.000
195        0.000   0.000   0.000   0.000
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.013   0.000   0.013
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.001   0.019   0.000   0.020
204        0.001   0.021   0.000   0.022
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.012   0.000   0.012
208       -0.000  -0.000   0.000  -0.000
209        0.001   0.015   0.000   0.016
210        0.000   0.000   0.000   0.000
211        0.014   1.164   0.000   1.179
------------------------------------------------
tot        0.131   1.676   0.777   2.584
 
    FORLOC:  cpu time    0.2368: real time    0.2369
    FORNL :  cpu time   13.9278: real time   14.0187
    STRESS:  cpu time   17.7750: real time   17.7966
    FORCOR:  cpu time    0.9338: real time    0.9345
    OFIELD:  cpu time    0.0021: real time    0.0021

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

         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)  -14.43021

 E6    (eV) :    -9.8502
 E8    (eV) :    -4.5800
 % E8        : 31.74
    FORVDW:  cpu time    1.8481: real time    1.8498

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   540.19967   540.19967   540.19967
  Ewald   19751.87260 17193.05432 14357.99334  -325.58361   305.42060   254.87354
  Hartree 31910.90085 29159.86269 26622.11679  -269.10925   221.33381   194.73424
  E(xc)   -3562.87755 -3561.92590 -3562.96120    -0.18856     0.44257     0.27646
  Local  -62553.86790-57235.58065-51898.15795   590.84705  -520.86096  -444.74078
  n-local -1250.45037 -1254.11627 -1253.08362     0.46760    -1.88659    -0.94384
  augment   230.34640   232.50216   233.63016    -0.39348     0.16997    -0.18255
  Kinetic 14940.80117 14933.29933 14967.00284     3.82408    -4.55010    -3.99165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.83073    -6.82838    -6.81803    -0.00198     0.00369    -0.00196
  -------------------------------------------------------------------------------------
  Total       0.09414     0.46697    -0.07799    -0.13816     0.07298     0.02345
  in kB       0.02241     0.11118    -0.01857    -0.03289     0.01738     0.00558
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6729.62
      direct lattice vectors                 reciprocal lattice vectors
    18.846700000  0.000000000  0.000000000     0.053059687 -0.000018614 -0.000035832
     0.006651345 18.959898833  0.000000000     0.000000000  0.052742897 -0.000019503
     0.012720606  0.006963932 18.832994416     0.000000000  0.000000000  0.053098301

  length of vectors
    18.846700000 18.959900000 18.833000000     0.053059702  0.052742901  0.053098301


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.215E+02 -.185E+02 0.311E+03   0.206E+02 0.176E+02 -.306E+03   0.906E+00 0.948E+00 -.493E+01
   0.375E+03 -.595E+02 -.164E+02   -.369E+03 0.596E+02 0.149E+02   -.519E+01 -.143E+00 0.148E+01
   -.202E+02 0.320E+03 -.190E+02   0.193E+02 -.315E+03 0.180E+02   0.923E+00 -.500E+01 0.975E+00
   0.112E+03 -.115E+01 -.155E+02   -.111E+03 0.109E+01 0.160E+02   -.157E+01 0.732E-01 -.583E+00
   -.109E+03 0.220E+00 -.130E+02   0.108E+03 -.224E+00 0.133E+02   0.149E+01 0.551E-02 -.267E+00
   -.142E+02 -.124E+03 -.189E+01   0.146E+02 0.123E+03 0.190E+01   -.387E+00 0.172E+01 -.872E-02
   -.123E+01 -.142E+02 0.115E+03   0.120E+01 0.147E+02 -.114E+03   0.358E-01 -.607E+00 -.158E+01
   -.457E+00 -.115E+02 -.113E+03   0.485E+00 0.117E+02 0.112E+03   -.312E-01 -.251E+00 0.149E+01
   -.152E+01 0.114E+03 -.153E+02   0.151E+01 -.113E+03 0.158E+02   0.275E-01 -.161E+01 -.613E+00
   -.519E+00 -.110E+03 -.135E+02   0.541E+00 0.108E+03 0.137E+02   -.228E-01 0.151E+01 -.239E+00
   0.111E+03 -.111E+02 -.245E+01   -.110E+03 0.116E+02 0.239E+01   -.162E+01 -.618E+00 0.685E-01
   -.108E+03 -.910E+01 -.143E+01   0.107E+03 0.937E+01 0.144E+01   0.155E+01 -.313E+00 -.154E-01
   -.125E+02 -.184E+02 -.128E+03   0.127E+02 0.185E+02 0.127E+03   -.210E+00 -.103E+00 0.173E+01
   -.154E+02 -.176E+02 0.130E+03   0.159E+02 0.177E+02 -.129E+03   -.582E+00 -.141E+00 -.182E+01
   -.580E+02 0.385E+03 -.734E+01   0.592E+02 -.390E+03 0.746E+01   -.118E+01 0.572E+01 -.117E+00
   -.426E+02 0.487E+02 -.468E+02   0.474E+02 -.511E+02 0.493E+02   -.489E+01 0.241E+01 -.243E+01
   0.425E+02 -.465E+02 0.499E+02   -.474E+02 0.488E+02 -.523E+02   0.491E+01 -.235E+01 0.243E+01
   0.418E+02 -.480E+02 -.483E+02   -.466E+02 0.504E+02 0.507E+02   0.490E+01 -.238E+01 -.242E+01
   -.437E+02 0.463E+02 0.479E+02   0.486E+02 -.487E+02 -.504E+02   -.488E+01 0.239E+01 0.247E+01
   0.443E+02 0.467E+02 0.484E+02   -.491E+02 -.491E+02 -.509E+02   0.488E+01 0.240E+01 0.249E+01
   -.421E+02 -.468E+02 -.470E+02   0.470E+02 0.491E+02 0.493E+02   -.495E+01 -.233E+01 -.236E+01
   -.426E+02 -.451E+02 0.489E+02   0.475E+02 0.474E+02 -.513E+02   -.493E+01 -.232E+01 0.240E+01
   0.426E+02 0.493E+02 -.478E+02   -.474E+02 -.517E+02 0.502E+02   0.487E+01 0.242E+01 -.246E+01
   -.416E+02 -.432E+02 0.511E+02   0.440E+02 0.482E+02 -.534E+02   -.235E+01 -.496E+01 0.229E+01
   0.483E+02 0.403E+02 -.475E+02   -.507E+02 -.452E+02 0.499E+02   0.245E+01 0.488E+01 -.240E+01
   -.469E+02 0.399E+02 -.491E+02   0.494E+02 -.448E+02 0.515E+02   -.242E+01 0.490E+01 -.240E+01
   0.417E+02 -.447E+02 0.485E+02   -.440E+02 0.497E+02 -.508E+02   0.239E+01 -.494E+01 0.230E+01
   0.458E+02 0.421E+02 0.481E+02   -.482E+02 -.470E+02 -.505E+02   0.244E+01 0.489E+01 0.242E+01
   -.430E+02 -.428E+02 -.492E+02   0.454E+02 0.478E+02 0.515E+02   -.236E+01 -.497E+01 -.226E+01
   0.442E+02 -.435E+02 -.475E+02   -.466E+02 0.484E+02 0.498E+02   0.241E+01 -.494E+01 -.228E+01
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   0.751E+02 -.546E+02 -.385E+03   -.946E+02 0.666E+02 0.416E+03   0.195E+02 -.120E+02 -.310E+02
   0.533E+02 0.458E+02 -.407E+03   -.723E+02 -.565E+02 0.439E+03   0.191E+02 0.108E+02 -.317E+02
   -.751E+02 -.631E+02 0.388E+03   0.942E+02 0.749E+02 -.420E+03   -.191E+02 -.118E+02 0.313E+02
   -.760E+02 -.609E+02 -.379E+03   0.958E+02 0.735E+02 0.410E+03   -.199E+02 -.126E+02 -.305E+02
   0.641E+02 0.670E+02 0.399E+03   -.845E+02 -.788E+02 -.430E+03   0.204E+02 0.118E+02 0.304E+02
   0.738E+02 -.553E+02 0.394E+03   -.927E+02 0.667E+02 -.426E+03   0.190E+02 -.115E+02 0.315E+02
   -.359E+02 0.325E+02 -.424E+03   0.529E+02 -.417E+02 0.458E+03   -.171E+02 0.924E+01 -.335E+02
   -.720E+02 0.381E+03 -.588E+02   0.909E+02 -.413E+03 0.704E+02   -.189E+02 0.314E+02 -.116E+02
   0.568E+02 -.402E+03 0.474E+02   -.764E+02 0.433E+03 -.582E+02   0.196E+02 -.314E+02 0.108E+02
   0.734E+02 -.382E+03 -.530E+02   -.930E+02 0.413E+03 0.641E+02   0.197E+02 -.313E+02 -.111E+02
   -.532E+02 0.411E+03 0.518E+02   0.724E+02 -.443E+03 -.636E+02   -.193E+02 0.314E+02 0.118E+02
   -.410E+02 -.419E+03 0.349E+02   0.587E+02 0.452E+03 -.444E+02   -.177E+02 -.332E+02 0.943E+01
   0.717E+02 0.385E+03 -.523E+02   -.905E+02 -.417E+03 0.637E+02   0.188E+02 0.316E+02 -.114E+02
   0.649E+02 0.391E+03 0.643E+02   -.852E+02 -.421E+03 -.769E+02   0.203E+02 0.301E+02 0.125E+02
   -.735E+02 -.376E+03 -.601E+02   0.934E+02 0.407E+03 0.718E+02   -.200E+02 -.308E+02 -.117E+02
   0.380E+03 0.782E+02 0.647E+02   -.409E+03 -.911E+02 -.858E+02   0.295E+02 0.129E+02 0.211E+02
   -.363E+03 -.493E+02 -.629E+02   0.394E+03 0.609E+02 0.828E+02   -.309E+02 -.116E+02 -.200E+02
   -.410E+03 0.408E+02 -.381E+02   0.443E+03 -.507E+02 0.557E+02   -.330E+02 0.992E+01 -.176E+02
   0.374E+03 -.422E+02 0.603E+02   -.406E+03 0.529E+02 -.798E+02   0.316E+02 -.108E+02 0.195E+02
   -.366E+03 -.434E+02 0.630E+02   0.398E+03 0.545E+02 -.827E+02   -.312E+02 -.112E+02 0.198E+02
   0.410E+03 0.556E+02 -.465E+02   -.442E+03 -.669E+02 0.657E+02   0.317E+02 0.113E+02 -.192E+02
   0.367E+03 -.518E+02 -.626E+02   -.399E+03 0.630E+02 0.822E+02   0.313E+02 -.112E+02 -.196E+02
   -.389E+03 0.573E+02 0.563E+02   0.420E+03 -.691E+02 -.760E+02   -.308E+02 0.118E+02 0.198E+02
   0.105E+03 -.847E+02 -.423E+03   -.118E+03 0.105E+03 0.453E+03   0.126E+02 -.208E+02 -.295E+02
   -.702E+02 0.601E+02 0.398E+03   0.816E+02 -.797E+02 -.429E+03   -.115E+02 0.196E+02 0.312E+02
   0.747E+02 0.474E+02 0.416E+03   -.867E+02 -.677E+02 -.447E+03   0.120E+02 0.202E+02 0.307E+02
   -.930E+02 -.852E+02 -.424E+03   0.104E+03 0.104E+03 0.455E+03   -.114E+02 -.193E+02 -.308E+02
   -.943E+02 -.841E+02 0.433E+03   0.105E+03 0.103E+03 -.464E+03   -.108E+02 -.188E+02 0.313E+02
   0.557E+02 0.379E+02 -.420E+03   -.667E+02 -.569E+02 0.452E+03   0.110E+02 0.190E+02 -.319E+02
   -.686E+02 0.593E+02 -.390E+03   0.806E+02 -.794E+02 0.421E+03   -.120E+02 0.201E+02 -.306E+02
   0.129E+03 -.929E+02 0.414E+03   -.143E+03 0.115E+03 -.441E+03   0.141E+02 -.221E+02 0.276E+02
   -.706E+01 -.113E+01 -.135E+03   0.710E+01 0.120E+01 0.136E+03   -.326E-01 -.678E-01 -.981E+00
   -.141E+03 -.146E+03 -.706E+01   0.142E+03 0.146E+03 0.711E+01   -.112E+01 0.219E+00 -.473E-01
   -.674E+01 -.124E+03 -.761E+01   0.678E+01 0.125E+03 0.766E+01   -.404E-01 -.963E+00 -.505E-01
   -.619E+01 0.709E+03 -.922E+01   0.592E+01 -.722E+03 0.923E+01   0.262E+00 0.137E+02 -.120E-01
 -----------------------------------------------------------------------------------------------
   0.948E+01 -.144E+02 0.994E+01   0.160E-11 -.136E-11 0.794E-12   -.948E+01 0.144E+02 -.994E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.58451     18.64897      6.90575        -0.003750     -0.009450     -0.004491
      6.93755      0.08987     18.57907        -0.010272     -0.002619     -0.002811
     18.59270      6.93851     18.55384        -0.009421      0.000465     -0.009618
     16.26687     18.94655      9.48687         0.003031     -0.000071     -0.001011
      2.61412     18.95083      9.48514         0.002737      0.000213     -0.000121
      9.46078      2.62595      0.04707        -0.000938      0.001482      0.002155
      0.01950      9.53499     16.27356         0.001111      0.000690      0.002278
      0.01681      9.52786      2.63652         0.002116      0.001263      0.000468
      0.01828     16.35142      9.49537         0.003756      0.006517     -0.000527
      0.01954      2.57674      9.48331         0.002411     -0.003090      0.000466
     16.26624      9.50450      0.03845         0.002010      0.001858     -0.000138
      2.59997      9.50303      0.04514         0.000270      0.003176      0.001617
      9.44882      0.02489      2.53928         0.000488     -0.008301      0.013717
      9.46079      0.02190     16.37695         0.001118     -0.009002     -0.012040
      9.47402     16.20146      0.03905        -0.001142      0.024596      0.000330
     16.79201     13.87283      5.08161        -0.002268     -0.003303     -0.007749
      2.06918      5.14327     13.75451         0.001290     -0.004921      0.008098
      1.98755      5.06744      5.08978         0.001226     -0.002715     -0.005526
     16.74298     13.82645     13.76207         0.000556      0.000203      0.008121
      2.14373     13.82427     13.76009         0.004584     -0.003492      0.005146
     16.89017      5.06365      5.08426         0.001960     -0.004942     -0.005491
     16.80580      5.13383     13.74581        -0.003909     -0.004353      0.003646
      2.06908     13.89299      5.08287         0.001662      0.001839     -0.008137
      5.15740     16.90840     13.84522        -0.014542      0.002708     -0.004193
     13.79273      2.05830      5.11247         0.004775      0.006323     -0.007333
      5.04819      2.02713      5.07995        -0.005826      0.006019     -0.008463
     13.71122     16.89477     13.82589         0.013159      0.001463     -0.007896
     13.71947      2.12247     13.72842         0.001147      0.004866      0.003076
      5.08065     16.98505      4.99426        -0.013272      0.002467      0.003587
     13.75283     16.94014      5.02445         0.012026     -0.003619      0.009849
      5.12846      2.10669     13.76165        -0.004310      0.005148      0.007862
     13.74680      5.15469     16.79371         0.003424     -0.002646     -0.004140
      5.11155     13.84663      2.02856        -0.000787      0.012802      0.006399
      5.04417      5.09226      2.04387        -0.006719     -0.002999     -0.001520
     13.72976     13.81270     16.84857         0.000013      0.012004     -0.009565
     13.73978     13.82818      2.03535        -0.001911      0.008056      0.008504
      5.09602      5.13924     16.83222        -0.007822     -0.003347      0.002497
      5.15714     13.79979     16.84498        -0.001538      0.013522     -0.005775
     13.79476      5.11702      2.07534         0.006285     -0.000692      0.002687
     15.89987     14.31006      4.63468         0.017398     -0.009060      0.013432
      2.96636      4.71132     14.19691        -0.015978      0.007219      0.003262
      2.88341      4.63254      4.64770        -0.014683      0.000635      0.002849
     15.85350     14.26442     14.21338         0.016609     -0.007072     -0.004460
      3.03160     14.26301     14.21416        -0.014480     -0.012532     -0.007739
     15.98276      4.63999      4.65529         0.012080      0.001040     -0.003649
     15.90331      4.70661     14.18163         0.010126      0.007670     -0.005228
      2.95733     14.33366      4.63130        -0.013835     -0.000611      0.007591
      4.72311     16.00055     14.26295        -0.005704      0.017629     -0.002684
     14.23937      2.94920      4.67203         0.001538     -0.014107      0.005441
      4.60618      2.92205      4.64305         0.001618     -0.015911     -0.001744
     14.14964     15.99065     14.24714         0.004922      0.011056     -0.005615
     14.16485      3.01301     14.17038        -0.005402     -0.002061     -0.008944
      4.64923     16.07353      4.58149        -0.007620      0.017068      0.006000
     14.19163     16.03512      4.60517         0.001636      0.014684      0.007955
      4.68924      3.00236     14.19963         0.000734     -0.006701      0.000091
     14.18237      4.71824     15.89560        -0.007734      0.011849      0.012264
      4.66936     14.30777      2.91155        -0.001700      0.007769     -0.007712
      4.60252      4.64600      2.93418        -0.001080     -0.002951     -0.008479
     14.15923     14.25725     15.95102         0.003603     -0.000720      0.009507
     14.18219     14.28400      2.92093         0.000086      0.000639     -0.002961
      4.66850      4.70822     15.92771         0.000994      0.002461      0.011963
      4.72558     14.25114     15.95179        -0.005905     -0.002098      0.011289
     14.24152      4.67093      2.96331        -0.000710      0.001598     -0.013151
     15.96175     16.08752      6.35438         0.009490     -0.004642      0.009817
      2.94350      2.95027     12.45122        -0.004113     -0.007525     -0.001885
      2.84787      2.85511      6.37819        -0.009167     -0.004213      0.004252
     15.90082     16.02610     12.47644         0.011030      0.003592     -0.003753
      2.98147     16.02680     12.47916        -0.006111      0.001842     -0.004785
     16.03215      2.85384      6.37328         0.006078     -0.004477     -0.003201
     15.92199      2.95102     12.43240         0.002868     -0.009056     -0.014808
      2.88254     16.12661      6.33699        -0.012358      0.006798      0.008214
      6.42468     16.05002     16.07246         0.007930      0.008122      0.010703
     12.46325      2.94353      2.94962        -0.004517     -0.001971     -0.005142
      6.34143      2.88038      2.88246         0.004373     -0.001963     -0.008289
     12.42169     16.02219     16.02728        -0.007883      0.006005      0.006143
     12.42010      2.97778     15.92449        -0.005653     -0.006691     -0.002965
      6.38118     16.09747      2.80216         0.001518      0.005767     -0.006973
     12.43632     16.04248      2.85374        -0.012560      0.005575     -0.010504
      6.38739      2.92819     15.99602         0.003400     -0.005816      0.004578
     15.97111      6.42935     15.96231         0.004787      0.011106      0.005182
      2.92854     12.54262      2.91989         0.001048     -0.007952      0.002521
      2.84017      6.38588      2.89257        -0.010387      0.010704     -0.003689
     15.91862     12.50873     15.95971         0.001555     -0.005052      0.010353
     15.92889     12.52237      2.92135        -0.004139     -0.011396      0.004518
      2.88261      6.41994     15.99574        -0.013718      0.006563      0.007164
      2.97618     12.49331     15.94764         0.001052     -0.003783      0.001715
     16.03758      6.37884      2.88902        -0.000206      0.005632     -0.002746
     15.33445     15.46737      5.18585         0.000648     -0.000208      0.001693
      3.54999      3.57466     13.62243        -0.011418     -0.002893      0.000661
      3.45913      3.48681      5.21243        -0.002479     -0.000153     -0.003544
     15.28316     15.41595     13.65515         0.000019      0.002373      0.001379
      3.59598     15.42080     13.66249        -0.000538      0.002716      0.001457
     15.40201      3.49912      5.22463        -0.000314     -0.001433     -0.004333
     15.31573      3.57376     13.60469         0.006094     -0.009779     -0.001665
      3.51388     15.50022      5.17272        -0.004413      0.002676     -0.004607
      5.28268     15.41713     15.41017        -0.015230      0.009015      0.005343
     13.65825      3.53628      3.54218         0.005222      0.002256     -0.001071
      5.17387      3.50016      3.50188        -0.007146      0.000792     -0.009326
     13.58866     15.40978     15.39432         0.013851      0.008495     -0.000203
     13.59823      3.58577     15.31447         0.002880     -0.004039      0.007261
      5.22273     15.47807      3.44753        -0.011548      0.007281     -0.005092
     13.61695     15.44153      3.47189         0.005384      0.007468     -0.000518
      5.24380      3.56793     15.35317        -0.006675      0.002561      0.010135
     15.33620      5.27521     15.32933         0.000399     -0.001805      0.000023
      3.53344     13.73845      3.50200        -0.003090      0.002392     -0.001185
      3.45478      5.21021      3.50628         0.003617     -0.004036     -0.005071
     15.29483     13.68727     15.36091         0.000618      0.003606     -0.003892
     15.32422     13.71882      3.50319         0.001136     -0.004195     -0.004003
      3.52362      5.27442     15.35233        -0.002758     -0.005019      0.002843
      3.59398     13.67841     15.35560        -0.002049      0.002482     -0.002722
     15.40465      5.22035      3.51847         0.000725     -0.000016     -0.004153
     16.37185     17.43168      7.95056        -0.001292     -0.006780     -0.004355
      2.55949      1.58600     10.87818         0.002860      0.006026      0.009292
      2.46719      1.49135      7.95712         0.005993      0.007203     -0.006373
     16.30596     17.35913     10.87741         0.003013     -0.002288      0.007100
      2.58179     17.35433     10.87435         0.000669     -0.003540      0.006368
     16.48500      1.44203      7.89465         0.005423      0.001858     -0.008700
     16.29061      1.60801     10.83646        -0.003958      0.006329      0.007143
      2.49527     17.45777      7.94650         0.004992     -0.003024     -0.006619
      8.02122     16.39979     17.41400        -0.001951     -0.004153     -0.003139
     10.83807      2.59393      1.64087         0.010706     -0.005106      0.003337
      7.91372      2.46825      1.52126        -0.011054     -0.008037      0.002049
     10.86074     16.41158     17.38897         0.006674     -0.001346     -0.001736
     10.82879      2.60163     17.26829         0.014345     -0.009493     -0.001114
      7.97333     16.46265      1.46157        -0.005837      0.005735      0.001969
     10.84043     16.40665      1.52824         0.008235     -0.003527      0.000839
      7.93588      2.51238     17.38498        -0.007730     -0.000258     -0.004463
     17.34939      7.99207     16.38628        -0.007439     -0.003950     -0.005149
      1.59963     10.93028      2.57338         0.007454      0.009373      0.003352
      1.51496      7.99873      2.51615         0.007646     -0.003190      0.002048
     17.27084     10.91772     16.32697        -0.004007      0.009851      0.000587
     17.25878     10.90786      2.58161        -0.006141      0.007522      0.001273
      1.47694      7.93969     16.47502         0.003807     -0.005418      0.005753
      1.63989     10.88759     16.30339         0.007723      0.006145     -0.002270
     17.37374      7.98655      2.52084        -0.004306     -0.004205      0.005064
     17.25148     16.39515     10.88073         0.000883      0.004177      0.005522
      1.51031      2.44049      7.96819         0.008476      0.000659     -0.006801
      1.59855      2.53164     10.87300         0.005878      0.000239      0.009341
     17.33513     16.47810      7.93432        -0.001815     -0.001902     -0.002086
     17.38522      2.44692      7.95408        -0.004594      0.003496     -0.007406
      1.64631     16.38026     10.86744         0.004206      0.002152      0.002429
      1.49325     16.55103      7.89275         0.002115      0.007787     -0.004506
     17.26617      2.53936     10.84947        -0.005186      0.000199      0.009618
     16.49818      7.91462      1.49421         0.003982     -0.005896      0.004981
      2.57796     10.88962     17.27403         0.001283      0.007120     -0.004150
      2.48106      7.97894     17.37897         0.005024     -0.004144     -0.002846
     16.28941     10.87277      1.64285        -0.001834      0.004539      0.005659
      2.55373     10.91411      1.61955         0.000975      0.008199      0.005799
     16.39414      7.98589     17.34687        -0.004857     -0.004132     -0.008214
     16.32133     10.90528     17.28597         0.000554      0.009566     -0.002828
      2.45287      7.97980      1.54739         0.004414     -0.003183      0.007228
      7.92787     17.48505      2.34381         0.000724     -0.008467      0.012207
     10.82754      1.63867     16.32217         0.012583     -0.002462     -0.000420
      7.89336      1.51037     16.47613        -0.001841      0.007334     -0.005981
     10.81856     17.36887      2.47783         0.007863     -0.011451      0.001093
     10.81351     17.35741     16.42201         0.002133     -0.013928     -0.005374
      7.92275      1.52467      2.48645        -0.006391      0.004215      0.006620
     10.85387      1.61881      2.57394         0.011477      0.000854      0.001890
      7.90516     17.48562     16.61475        -0.002135     -0.007863     -0.002004
     15.50862     17.20711      6.96866         0.006843     -0.003300      0.008117
      3.41259      1.82796     11.85933        -0.006363     -0.001096     -0.005157
      3.31415      1.72825      6.96579        -0.003445     -0.000591      0.006714
     15.45225     17.14746     11.86638         0.011149      0.000568     -0.008613
      3.42538     17.15231     11.87361        -0.008074     -0.000869     -0.008135
     15.62868      1.67710      6.90440         0.013266     -0.006923     -0.000128
     15.43863      1.84581     11.82018         0.003360     -0.000379     -0.008229
      3.36955     17.21383      6.98386        -0.003913     -0.000759      0.009303
      7.11859     15.50014     17.10402         0.001751      0.002842      0.009286
     11.83619      3.43304      1.85688        -0.007599     -0.010261     -0.005492
      6.92810      3.32581      1.74818        -0.000199     -0.016426     -0.009777
     11.84212     15.57089     17.16472         0.002363      0.009119      0.014341
     11.81564      3.44931     17.03823        -0.005343     -0.014612      0.008239
      7.02316     15.58950      1.72147        -0.001520      0.013011     -0.015325
     11.83032     15.57126      1.73939         0.000944      0.003439     -0.012256
      7.00177      3.40547     17.10513         0.006899     -0.009864      0.007015
     17.10469      7.02203     15.51487         0.000212      0.008981      0.002858
      1.81465     11.94200      3.39783         0.000582     -0.006998     -0.007235
      1.73488      7.00689      3.36688        -0.000517      0.008856     -0.005657
     17.03848     11.91319     15.48703         0.001298     -0.008981      0.007264
     17.05217     11.93215      3.39173         0.000676     -0.009039     -0.008561
      1.70901      6.96409     15.60102        -0.004195      0.004243      0.012069
      1.86944     11.88413     15.46344         0.004169     -0.012355      0.002961
     17.10774      7.03618      3.40019         0.003882      0.010597     -0.004312
     17.01698     15.55158     11.87294         0.009891      0.008419     -0.012271
      1.72579      3.30293      6.98619        -0.002264     -0.007979      0.004836
      1.81862      3.39577     11.84910        -0.004202     -0.007788     -0.005599
     17.09786     15.63235      6.93906         0.006450      0.004370      0.012909
     17.12455      3.33690      7.01271         0.002300     -0.005996      0.008226
      1.87744     15.54015     11.86384        -0.005626      0.005509     -0.016102
      1.71643     15.71052      6.88599        -0.008117      0.011081      0.006494
     17.05531      3.38948     11.83932         0.003834     -0.009284     -0.004883
     15.65388      6.90804      1.70510         0.012747      0.002786     -0.004011
      3.42284     11.88567     17.07073        -0.004128     -0.009824      0.002487
      3.36649      7.03760     17.10136        -0.003408      0.012271      0.002426
     15.44785     11.87494      1.83620         0.002977     -0.011311     -0.002203
      3.39513     11.91491      1.81684        -0.005425     -0.006952     -0.003993
     15.52702      7.01327     17.10167         0.002624      0.009189      0.000018
     15.46620     11.89188     17.07578         0.005647     -0.007542      0.002850
      3.29059      6.97487      1.76037        -0.003607      0.011175     -0.001376
      6.92788     17.27456      3.18931         0.013826     -0.011319      0.003217
     11.81638      1.85532     15.47060        -0.004905     -0.001915      0.004862
      6.92507      1.75162     15.59950         0.011727      0.004785      0.000643
     11.81823     17.15628      3.31448        -0.006367     -0.011686     -0.006604
     11.79352     17.13118     15.56572        -0.012760     -0.014525      0.001146
      6.94524      1.76092      3.34703         0.010862      0.001729     -0.001513
     11.86397      1.81873      3.40369        -0.006789     -0.000786     -0.004515
      6.89735     17.28040     15.76682         0.003387     -0.005192      0.009594
      0.01642     18.92978      9.57344         0.001753      0.002930     -0.003904
      9.58430      0.06924      0.03878        -0.004121     -0.003466      0.001236
      0.00851      9.59384      0.03333         0.000337     -0.001772      0.001095
      9.43489     14.30891      0.06059        -0.009107     -0.002271     -0.005445
 -----------------------------------------------------------------------------------
    total drift:                               -0.002876      0.003479     -0.002613


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1582.14632232 eV

  energy  without entropy=    -1582.14632232  energy(sigma->0) =    -1582.14632232
 


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


    POTLOK:  cpu time    0.8196: real time    0.8203


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


 stress matrix after NEB project (eV)
      0.09414     -0.13816      0.02345
     -0.13816      0.46697      0.07298
      0.02345      0.07298     -0.07799
  FORCES: max atom, RMS     0.024625    0.011639
  FORCE total and by dimension    0.169069    0.024596
  Stress total and by dimension    0.531915    0.466970
 writing wavefunctions
     LOOP+:  cpu time  124.9634: real time  125.6839
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.026   5.964   0.000   5.989
  3        0.025   5.963   0.000   5.987
  4        0.142   0.147   0.052   0.341
  5        0.143   0.148   0.053   0.344
  6        0.144   0.152   0.055   0.352
  7        0.142   0.146   0.052   0.340
  8        0.143   0.148   0.053   0.344
  9        0.139   0.141   0.049   0.329
 10        0.145   0.153   0.055   0.353
 11        0.142   0.147   0.052   0.342
 12        0.143   0.149   0.053   0.345
 13        0.142   0.151   0.054   0.347
 14        0.141   0.148   0.053   0.343
 15        0.384   0.442   8.989   9.815
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.637   0.048   0.000   0.685
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.870   1.772   0.000   2.642
 41        0.870   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.641
 43        0.870   1.771   0.000   2.641
 44        0.870   1.771   0.000   2.641
 45        0.869   1.771   0.000   2.641
 46        0.869   1.772   0.000   2.641
 47        0.870   1.771   0.000   2.641
 48        0.868   1.768   0.000   2.636
 49        0.870   1.773   0.000   2.643
 50        0.870   1.774   0.000   2.644
 51        0.868   1.769   0.000   2.637
 52        0.871   1.773   0.000   2.643
 53        0.868   1.769   0.000   2.637
 54        0.868   1.770   0.000   2.638
 55        0.870   1.773   0.000   2.644
 56        0.869   1.772   0.000   2.642
 57        0.870   1.770   0.000   2.640
 58        0.870   1.772   0.000   2.641
 59        0.869   1.770   0.000   2.640
 60        0.870   1.770   0.000   2.640
 61        0.870   1.772   0.000   2.642
 62        0.869   1.770   0.000   2.640
 63        0.870   1.771   0.000   2.640
 64        0.875   1.764   0.000   2.638
 65        0.874   1.777   0.000   2.652
 66        0.875   1.774   0.000   2.649
 67        0.873   1.769   0.000   2.643
 68        0.873   1.770   0.000   2.643
 69        0.875   1.771   0.000   2.646
 70        0.875   1.776   0.000   2.650
 71        0.874   1.766   0.000   2.640
 72        0.873   1.762   0.000   2.635
 73        0.874   1.777   0.000   2.651
 74        0.875   1.773   0.000   2.648
 75        0.872   1.767   0.000   2.639
 76        0.875   1.776   0.000   2.650
 77        0.873   1.767   0.000   2.639
 78        0.872   1.771   0.000   2.642
 79        0.876   1.771   0.000   2.646
 80        0.875   1.766   0.000   2.642
 81        0.874   1.776   0.000   2.650
 82        0.874   1.772   0.000   2.647
 83        0.874   1.772   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.875   1.769   0.000   2.644
 86        0.874   1.774   0.000   2.647
 87        0.875   1.769   0.000   2.644
 88        0.861   1.786   0.000   2.647
 89        0.863   1.787   0.000   2.651
 90        0.863   1.788   0.000   2.651
 91        0.861   1.784   0.000   2.645
 92        0.861   1.782   0.000   2.644
 93        0.862   1.789   0.000   2.651
 94        0.863   1.788   0.000   2.651
 95        0.861   1.784   0.000   2.645
 96        0.860   1.785   0.000   2.646
 97        0.863   1.787   0.000   2.650
 98        0.863   1.789   0.000   2.652
 99        0.861   1.785   0.000   2.646
100        0.863   1.788   0.000   2.651
101        0.861   1.784   0.000   2.645
102        0.862   1.784   0.000   2.646
103        0.862   1.791   0.000   2.653
104        0.861   1.789   0.000   2.650
105        0.863   1.785   0.000   2.648
106        0.862   1.786   0.000   2.648
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.648
109        0.862   1.787   0.000   2.649
110        0.862   1.786   0.000   2.648
111        0.862   1.787   0.000   2.648
112        1.266   2.574   0.000   3.841
113        1.264   2.583   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.263   2.584   0.000   3.846
116        1.263   2.581   0.000   3.845
117        1.265   2.576   0.000   3.841
118        1.263   2.585   0.000   3.848
119        1.267   2.575   0.000   3.842
120        1.260   2.565   0.000   3.825
121        1.264   2.585   0.000   3.849
122        1.266   2.579   0.000   3.845
123        1.255   2.569   0.000   3.824
124        1.264   2.585   0.000   3.849
125        1.259   2.564   0.000   3.824
126        1.255   2.570   0.000   3.824
127        1.268   2.577   0.000   3.845
128        1.266   2.575   0.000   3.841
129        1.264   2.583   0.000   3.847
130        1.266   2.578   0.000   3.844
131        1.263   2.584   0.000   3.847
132        1.264   2.582   0.000   3.846
133        1.265   2.574   0.000   3.840
134        1.263   2.584   0.000   3.846
135        1.267   2.576   0.000   3.844
136        1.262   2.581   0.000   3.843
137        1.266   2.582   0.000   3.848
138        1.264   2.586   0.000   3.850
139        1.266   2.570   0.000   3.836
140        1.268   2.580   0.000   3.848
141        1.262   2.580   0.000   3.842
142        1.265   2.571   0.000   3.836
143        1.264   2.586   0.000   3.850
144        1.265   2.575   0.000   3.840
145        1.264   2.583   0.000   3.847
146        1.267   2.577   0.000   3.844
147        1.263   2.584   0.000   3.847
148        1.264   2.584   0.000   3.847
149        1.266   2.576   0.000   3.842
150        1.263   2.585   0.000   3.848
151        1.266   2.578   0.000   3.844
152        1.267   2.572   0.000   3.840
153        1.263   2.583   0.000   3.846
154        1.266   2.577   0.000   3.843
155        1.266   2.577   0.000   3.843
156        1.265   2.578   0.000   3.842
157        1.266   2.579   0.000   3.845
158        1.264   2.581   0.000   3.845
159        1.266   2.572   0.000   3.838
160        1.280   2.560   0.000   3.840
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.844
163        1.278   2.565   0.000   3.844
164        1.278   2.566   0.000   3.844
165        1.279   2.562   0.000   3.841
166        1.279   2.566   0.000   3.845
167        1.280   2.563   0.000   3.843
168        1.280   2.564   0.000   3.844
169        1.279   2.568   0.000   3.847
170        1.279   2.565   0.000   3.845
171        1.279   2.570   0.000   3.849
172        1.279   2.569   0.000   3.848
173        1.279   2.566   0.000   3.845
174        1.279   2.570   0.000   3.849
175        1.280   2.565   0.000   3.845
176        1.280   2.561   0.000   3.840
177        1.279   2.566   0.000   3.845
178        1.279   2.565   0.000   3.844
179        1.279   2.565   0.000   3.844
180        1.279   2.566   0.000   3.845
181        1.279   2.561   0.000   3.840
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.278   2.564   0.000   3.843
185        1.279   2.567   0.000   3.846
186        1.279   2.568   0.000   3.847
187        1.280   2.559   0.000   3.839
188        1.280   2.566   0.000   3.846
189        1.279   2.564   0.000   3.842
190        1.279   2.560   0.000   3.839
191        1.279   2.568   0.000   3.847
192        1.279   2.561   0.000   3.840
193        1.279   2.567   0.000   3.846
194        1.280   2.564   0.000   3.844
195        1.279   2.566   0.000   3.845
196        1.279   2.567   0.000   3.846
197        1.280   2.561   0.000   3.841
198        1.279   2.566   0.000   3.845
199        1.279   2.565   0.000   3.844
200        1.279   2.563   0.000   3.842
201        1.279   2.566   0.000   3.844
202        1.280   2.561   0.000   3.841
203        1.279   2.565   0.000   3.844
204        1.279   2.563   0.000   3.842
205        1.279   2.565   0.000   3.844
206        1.279   2.566   0.000   3.845
207        1.279   2.558   0.000   3.838
208        1.591   3.625   0.000   5.216
209        1.593   3.622   0.000   5.215
210        1.591   3.626   0.000   5.217
211        1.607   3.088   0.000   4.695
------------------------------------------------
tot      208.305 409.831   9.571 627.707
 


 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   0.001
  7       -0.000  -0.000   0.000  -0.000
  8       -0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.012   0.030   0.777   0.795
 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   0.002   0.000   0.002
 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   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.002   0.000   0.002
 52        0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 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        0.003   0.005   0.000   0.007
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.003   0.006   0.000   0.009
 76        0.000   0.000   0.000   0.000
 77        0.002   0.005   0.000   0.007
 78        0.003   0.005   0.000   0.009
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84       -0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86       -0.000  -0.000   0.000  -0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000  -0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.001   0.000   0.001
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108       -0.000   0.000   0.000   0.000
109       -0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.021   0.072   0.000   0.093
121        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.024   0.091   0.000   0.114
124        0.000   0.000   0.000   0.000
125        0.020   0.068   0.000   0.088
126        0.024   0.089   0.000   0.113
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000  -0.000   0.000  -0.000
130       -0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000  -0.000   0.000  -0.000
137       -0.000   0.000   0.000   0.000
138       -0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140        0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151       -0.000   0.000   0.000   0.000
152        0.001   0.007   0.000   0.008
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155        0.001   0.009   0.000   0.010
156        0.001   0.010   0.000   0.011
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.000   0.000   0.000
159        0.001   0.006   0.000   0.007
160        0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163       -0.000  -0.000   0.000  -0.000
164        0.000   0.000   0.000   0.000
165        0.000  -0.000   0.000  -0.000
166        0.000  -0.000   0.000  -0.000
167        0.000  -0.000   0.000  -0.000
168        0.005   0.005   0.000   0.010
169        0.000  -0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.005   0.004   0.000   0.009
172        0.000  -0.000   0.000   0.000
173        0.004   0.004   0.000   0.009
174        0.005   0.004   0.000   0.009
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178       -0.000   0.000   0.000   0.000
179        0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181        0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186        0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189        0.000   0.000   0.000   0.000
190        0.000   0.000   0.000   0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193        0.000   0.000   0.000   0.000
194        0.000   0.000   0.000   0.000
195        0.000   0.000   0.000   0.000
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198        0.000   0.000   0.000   0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.013   0.000   0.013
201        0.000   0.000   0.000   0.000
202        0.000   0.000   0.000   0.000
203        0.001   0.019   0.000   0.020
204        0.001   0.021   0.000   0.022
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207        0.000   0.012   0.000   0.012
208       -0.000  -0.000   0.000  -0.000
209        0.001   0.015   0.000   0.016
210        0.000   0.000   0.000   0.000
211        0.014   1.164   0.000   1.179
------------------------------------------------
tot        0.131   1.676   0.777   2.584
 

 total amount of memory used by VASP on root node   187628. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41068. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48363. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      252.000
                            User time (sec):      248.147
                          System time (sec):        3.853
                         Elapsed time (sec):      254.958
  
                   Maximum memory used (kb):      467752.
                   Average memory used (kb):           0.
  
                          Minor page faults:       116942
                          Major page faults:           10
                 Voluntary context switches:         7152
