 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.26  03:38:48
 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  0.984  0.981  0.366- 209 2.71
   2  0.366  0.003  0.984- 210 2.68
   3  0.983  0.365  0.983- 211 2.71
   4  0.863  0.999  0.503- 119 2.11 116 2.11 113 2.16 118 2.17 209 2.59
   5  0.138  1.000  0.504- 117 2.11 114 2.12 115 2.14 120 2.15 209 2.60  10 3.65
   6  0.502  0.137  0.003- 122 2.11 125 2.11 123 2.14 128 2.15 210 2.54  13 3.59  14 3.61
   7  0.000  0.502  0.864- 135 2.11 132 2.11 129 2.17 134 2.17 211 2.59  11 3.65
   8  0.001  0.502  0.140- 130 2.12 133 2.12 131 2.14 136 2.15 211 2.60  12 3.66
   9  1.000  0.863  0.504- 137 2.12 142 2.12 143 2.18 140 2.19 209 2.58
  10  0.001  0.136  0.504- 139 2.10 144 2.11 138 2.13 141 2.13 209 2.60   5 3.65
  11  0.864  0.501  0.002- 148 2.11 151 2.11 150 2.16 145 2.17 211 2.58   7 3.65
  12  0.138  0.502  0.003- 149 2.11 146 2.12 152 2.14 147 2.14 211 2.60   8 3.66
  13  0.502  0.001  0.135- 156 2.12 159 2.12 158 2.14 153 2.14 210 2.51   6 3.59
  14  0.501  1.000  0.869- 157 2.11 154 2.12 155 2.17 160 2.18 210 2.50   6 3.61
  15  0.501  0.854  0.002- 212 1.93 127 2.04 124 2.04 121 2.07 126 2.09
  16  0.891  0.731  0.270-  41 1.09
  17  0.108  0.270  0.732-  42 1.09
  18  0.105  0.266  0.269-  43 1.09
  19  0.889  0.730  0.732-  44 1.09
  20  0.113  0.728  0.730-  45 1.09
  21  0.897  0.266  0.269-  46 1.09
  22  0.891  0.271  0.730-  47 1.09
  23  0.108  0.734  0.270-  48 1.09
  24  0.270  0.893  0.736-  49 1.09
  25  0.733  0.108  0.270-  50 1.09
  26  0.267  0.106  0.268-  51 1.09
  27  0.728  0.892  0.735-  52 1.09
  28  0.728  0.111  0.729-  53 1.09
  29  0.267  0.898  0.265-  54 1.09
  30  0.729  0.892  0.267-  55 1.09
  31  0.271  0.111  0.732-  56 1.09
  32  0.729  0.271  0.892-  57 1.09
  33  0.269  0.732  0.107-  58 1.09
  34  0.267  0.267  0.107-  59 1.09
  35  0.729  0.729  0.895-  60 1.09
  36  0.729  0.728  0.108-  61 1.09
  37  0.269  0.270  0.895-  62 1.09
  38  0.271  0.729  0.895-  63 1.09
  39  0.732  0.269  0.110-  64 1.09
  40  0.554  0.738  0.016- 212 0.98
  41  0.843  0.754  0.246-  16 1.09 109 1.40  89 1.40
  42  0.156  0.247  0.756-  17 1.09  90 1.40 110 1.40
  43  0.152  0.243  0.246-  18 1.09  91 1.40 107 1.40
  44  0.842  0.753  0.756-  19 1.09 108 1.40  92 1.40
  45  0.159  0.752  0.754-  20 1.09 111 1.40  93 1.40
  46  0.849  0.244  0.246-  21 1.09  94 1.40 112 1.40
  47  0.843  0.248  0.753-  22 1.09  95 1.40 105 1.40
  48  0.155  0.757  0.246-  23 1.09 106 1.40  96 1.40
  49  0.248  0.845  0.758-  24 1.09  93 1.40  97 1.40
  50  0.756  0.155  0.247-  25 1.09  94 1.40  98 1.40
  51  0.243  0.153  0.245-  26 1.09  91 1.40  99 1.40
  52  0.751  0.844  0.757-  27 1.09  92 1.40 100 1.40
  53  0.751  0.158  0.752-  28 1.09 101 1.40  95 1.40
  54  0.244  0.850  0.243-  29 1.09  96 1.40 102 1.40
  55  0.752  0.845  0.244-  30 1.09  89 1.40 103 1.40
  56  0.247  0.158  0.755-  31 1.09  90 1.40 104 1.40
  57  0.752  0.248  0.844-  32 1.09 101 1.40 105 1.40
  58  0.246  0.757  0.154-  33 1.09 106 1.40 102 1.40
  59  0.243  0.244  0.154-  34 1.09  99 1.40 107 1.40
  60  0.751  0.752  0.848-  35 1.09 108 1.40 100 1.40
  61  0.752  0.752  0.155-  36 1.09 103 1.40 109 1.40
  62  0.246  0.247  0.847-  37 1.09 104 1.40 110 1.40
  63  0.248  0.753  0.848-  38 1.09 111 1.40  97 1.40
  64  0.756  0.246  0.157-  39 1.09 112 1.40  98 1.40
  65  0.846  0.848  0.337- 161 1.36 188 1.36  89 1.46
  66  0.155  0.155  0.662- 187 1.35 162 1.35  90 1.46
  67  0.150  0.150  0.338- 186 1.35 163 1.35  91 1.46
  68  0.844  0.846  0.663- 164 1.35 185 1.35  92 1.46
  69  0.156  0.845  0.663- 165 1.35 190 1.35  93 1.46
  70  0.852  0.150  0.337- 166 1.35 189 1.36  94 1.46
  71  0.844  0.155  0.660- 192 1.35 167 1.35  95 1.46
  72  0.151  0.852  0.336- 191 1.35 168 1.36  96 1.46
  73  0.338  0.847  0.854- 208 1.35 169 1.36  97 1.46
  74  0.662  0.154  0.156- 170 1.35 207 1.35  98 1.46
  75  0.336  0.150  0.152- 171 1.35 206 1.35  99 1.46
  76  0.659  0.845  0.852- 205 1.35 172 1.36 100 1.46
  77  0.659  0.156  0.846- 173 1.35 202 1.35 101 1.46
  78  0.337  0.851  0.148- 174 1.35 201 1.36 102 1.46
  79  0.659  0.845  0.151- 204 1.35 175 1.35 103 1.46
  80  0.338  0.154  0.850- 203 1.35 176 1.35 104 1.46
  81  0.846  0.339  0.847- 198 1.36 177 1.36 105 1.46
  82  0.154  0.663  0.155- 197 1.35 178 1.35 106 1.46
  83  0.150  0.336  0.153- 200 1.35 179 1.35 107 1.46
  84  0.845  0.660  0.848- 180 1.35 199 1.35 108 1.46
  85  0.845  0.659  0.155- 196 1.35 181 1.35 109 1.46
  86  0.151  0.337  0.851- 182 1.35 195 1.36 110 1.46
  87  0.157  0.659  0.847- 183 1.35 194 1.35 111 1.46
  88  0.852  0.336  0.153- 193 1.35 184 1.36 112 1.46
  89  0.813  0.815  0.275-  41 1.40  55 1.40  65 1.46
  90  0.187  0.188  0.725-  56 1.40  42 1.40  66 1.46
  91  0.182  0.183  0.275-  51 1.40  43 1.40  67 1.46
  92  0.811  0.814  0.726-  44 1.40  52 1.40  68 1.46
  93  0.188  0.814  0.726-  45 1.40  49 1.40  69 1.46
  94  0.818  0.184  0.276-  50 1.40  46 1.40  70 1.46
  95  0.812  0.188  0.722-  53 1.40  47 1.40  71 1.46
  96  0.184  0.819  0.274-  48 1.40  54 1.40  72 1.46
  97  0.277  0.814  0.819-  63 1.40  49 1.40  73 1.46
  98  0.725  0.186  0.187-  50 1.40  64 1.40  74 1.46
  99  0.273  0.183  0.184-  51 1.40  59 1.40  75 1.46
 100  0.721  0.813  0.818-  60 1.40  52 1.40  76 1.46
 101  0.721  0.188  0.813-  53 1.40  57 1.40  77 1.46
 102  0.275  0.818  0.182-  58 1.40  54 1.40  78 1.46
 103  0.722  0.813  0.184-  61 1.40  55 1.40  79 1.46
 104  0.277  0.187  0.817-  56 1.40  62 1.40  80 1.46
 105  0.813  0.278  0.814-  47 1.40  57 1.40  81 1.46
 106  0.186  0.726  0.186-  48 1.40  58 1.40  82 1.46
 107  0.182  0.274  0.185-  59 1.40  43 1.40  83 1.46
 108  0.812  0.722  0.816-  60 1.40  44 1.40  84 1.46
 109  0.812  0.722  0.186-  41 1.40  61 1.40  85 1.46
 110  0.185  0.277  0.817-  62 1.40  42 1.40  86 1.46
 111  0.189  0.722  0.815-  45 1.40  63 1.40  87 1.46
 112  0.818  0.275  0.186-  46 1.40  64 1.40  88 1.46
 113  0.867  0.919  0.422- 161 1.33 140 1.36   4 2.16
 114  0.135  0.084  0.578- 162 1.32 139 1.35   5 2.12
 115  0.131  0.079  0.423- 163 1.33 138 1.35   5 2.14
 116  0.865  0.916  0.578- 164 1.32 137 1.35   4 2.11
 117  0.136  0.915  0.577- 165 1.32 142 1.35   5 2.11
 118  0.876  0.075  0.418- 166 1.33 141 1.35   4 2.17
 119  0.864  0.085  0.575- 167 1.32 144 1.35   4 2.11
 120  0.132  0.921  0.422- 168 1.32 143 1.35   5 2.15
 121  0.424  0.864  0.924- 169 1.31 160 1.35  15 2.07
 122  0.575  0.136  0.087- 170 1.32 159 1.35   6 2.11
 123  0.420  0.128  0.080- 171 1.33 158 1.35   6 2.14
 124  0.575  0.865  0.924- 172 1.31 157 1.35  15 2.04
 125  0.575  0.135  0.917- 173 1.32 154 1.35   6 2.11
 126  0.421  0.870  0.077- 174 1.32 153 1.35  15 2.09
 127  0.574  0.864  0.081- 175 1.32 156 1.35  15 2.04
 128  0.421  0.132  0.923- 176 1.32 155 1.35   6 2.15
 129  0.919  0.422  0.869- 177 1.33 150 1.36   7 2.17
 130  0.085  0.577  0.137- 178 1.32 149 1.35   8 2.12
 131  0.081  0.422  0.134- 179 1.33 152 1.35   8 2.14
 132  0.916  0.576  0.868- 180 1.32 151 1.35   7 2.11
 133  0.916  0.575  0.137- 181 1.32 148 1.35   8 2.12
 134  0.077  0.417  0.877- 182 1.33 147 1.35   7 2.17
 135  0.087  0.573  0.865- 183 1.32 146 1.35   7 2.11
 136  0.922  0.421  0.134- 184 1.32 145 1.35   8 2.15
 137  0.915  0.865  0.578- 185 1.32 116 1.35   9 2.12
 138  0.080  0.129  0.423- 186 1.32 115 1.35  10 2.13
 139  0.084  0.134  0.578- 187 1.32 114 1.35  10 2.10
 140  0.918  0.868  0.422- 188 1.33 113 1.36   9 2.19
 141  0.923  0.129  0.422- 189 1.32 118 1.35  10 2.13
 142  0.086  0.864  0.576- 190 1.32 117 1.35   9 2.12
 143  0.077  0.875  0.418- 191 1.33 120 1.35   9 2.18
 144  0.916  0.134  0.576- 192 1.32 119 1.35  10 2.11
 145  0.877  0.416  0.079- 193 1.33 136 1.35  11 2.17
 146  0.136  0.574  0.917- 194 1.32 135 1.35  12 2.12
 147  0.131  0.421  0.924- 195 1.32 134 1.35  12 2.14
 148  0.864  0.572  0.088- 196 1.32 133 1.35  11 2.11
 149  0.135  0.576  0.086- 197 1.32 130 1.35  12 2.11
 150  0.868  0.421  0.920- 198 1.33 129 1.36  11 2.16
 151  0.866  0.575  0.918- 199 1.32 132 1.35  11 2.11
 152  0.131  0.422  0.083- 200 1.33 131 1.35  12 2.14
 153  0.422  0.921  0.127- 201 1.32 126 1.35  13 2.14
 154  0.575  0.084  0.867- 202 1.32 125 1.35  14 2.12
 155  0.419  0.080  0.874- 203 1.33 128 1.35  14 2.17
 156  0.574  0.916  0.131- 204 1.32 127 1.35  13 2.12
 157  0.572  0.914  0.872- 205 1.32 124 1.35  14 2.11
 158  0.421  0.080  0.133- 206 1.32 123 1.35  13 2.14
 159  0.576  0.084  0.137- 207 1.32 122 1.35  13 2.12
 160  0.418  0.922  0.882- 208 1.33 121 1.35  14 2.18
 161  0.821  0.907  0.370- 113 1.33  65 1.36
 162  0.180  0.096  0.631- 114 1.32  66 1.35
 163  0.176  0.091  0.370- 115 1.33  67 1.35
 164  0.820  0.905  0.631- 116 1.32  68 1.35
 165  0.180  0.905  0.631- 117 1.32  69 1.35
 166  0.831  0.087  0.365- 118 1.33  70 1.35
 167  0.818  0.098  0.627- 119 1.32  71 1.35
 168  0.178  0.908  0.371- 120 1.32  72 1.36
 169  0.375  0.817  0.908- 121 1.31  73 1.36
 170  0.628  0.180  0.098- 122 1.32  74 1.35
 171  0.366  0.173  0.091- 123 1.33  75 1.35
 172  0.628  0.821  0.912- 124 1.31  76 1.36
 173  0.627  0.180  0.905- 125 1.32  77 1.35
 174  0.368  0.826  0.089- 126 1.32  78 1.35
 175  0.626  0.819  0.093- 127 1.32  79 1.35
 176  0.371  0.178  0.909- 128 1.32  80 1.35
 177  0.906  0.370  0.823- 129 1.33  81 1.36
 178  0.096  0.630  0.181- 130 1.32  82 1.35
 179  0.092  0.369  0.178- 131 1.33  83 1.35
 180  0.904  0.629  0.823- 132 1.32  84 1.35
 181  0.905  0.629  0.180- 133 1.32  85 1.35
 182  0.088  0.365  0.831- 134 1.33  86 1.35
 183  0.099  0.626  0.821- 135 1.32  87 1.35
 184  0.907  0.371  0.181- 136 1.32  88 1.36
 185  0.903  0.821  0.631- 137 1.32  68 1.35
 186  0.091  0.174  0.370- 138 1.32  67 1.35
 187  0.095  0.179  0.630- 139 1.32  66 1.35
 188  0.906  0.824  0.369- 140 1.33  65 1.36
 189  0.908  0.176  0.372- 141 1.32  70 1.36
 190  0.098  0.819  0.629- 142 1.32  69 1.35
 191  0.088  0.831  0.364- 143 1.33  72 1.35
 192  0.905  0.178  0.629- 144 1.32  71 1.35
 193  0.832  0.363  0.089- 145 1.33  88 1.35
 194  0.180  0.627  0.907- 146 1.32  87 1.35
 195  0.178  0.371  0.908- 147 1.32  86 1.36
 196  0.819  0.625  0.098- 148 1.32  85 1.35
 197  0.179  0.629  0.096- 149 1.32  82 1.35
 198  0.823  0.370  0.907- 150 1.33  81 1.36
 199  0.821  0.627  0.907- 151 1.32  84 1.35
 200  0.175  0.368  0.093- 152 1.33  83 1.35
 201  0.369  0.910  0.172- 153 1.32  78 1.36
 202  0.627  0.096  0.821- 154 1.32  77 1.35
 203  0.367  0.092  0.828- 155 1.33  80 1.35
 204  0.628  0.904  0.175- 156 1.32  79 1.35
 205  0.624  0.902  0.826- 157 1.32  76 1.35
 206  0.369  0.092  0.178- 158 1.32  75 1.35
 207  0.630  0.095  0.180- 159 1.32  74 1.35
 208  0.364  0.912  0.838- 160 1.33  73 1.35
 209  0.000  0.999  0.508-   9 2.58   4 2.59   5 2.60  10 2.60   1 2.71
 210  0.508  0.003  0.002-  14 2.50  13 2.51   6 2.54   2 2.68
 211  0.001  0.506  0.002-  11 2.58   7 2.59  12 2.60   8 2.60   3 2.71
 212  0.505  0.752  0.006-  40 0.98  15 1.93
 

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 =    212
   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  25  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 =     874.0000    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.               =      31.74       214.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.829052  1.566681  9.351653  0.687327
  Thomas-Fermi vector in A             =   1.941533
 
 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) 
   0.98408851  0.98086766  0.36594659
   0.36636053  0.00306594  0.98364761
   0.98346443  0.36482022  0.98300831
   0.86255368  0.99929039  0.50334800
   0.13818271  0.99992887  0.50399155
   0.50208883  0.13690804  0.00250465
   0.00048397  0.50242197  0.86449715
   0.00120048  0.50229136  0.14023898
   0.99988327  0.86289598  0.50395544
   0.00094126  0.13602305  0.50356358
   0.86360226  0.50097716  0.00196835
   0.13839540  0.50177273  0.00283279
   0.50177298  0.00073567  0.13524137
   0.50138170  0.99994869  0.86933706
   0.50080301  0.85391730  0.00205544
   0.89050740  0.73108784  0.26975211
   0.10789824  0.27019867  0.73243318
   0.10479466  0.26648114  0.26917599
   0.88876669  0.72979899  0.73162768
   0.11280614  0.72803223  0.72984464
   0.89707174  0.26603932  0.26873740
   0.89087585  0.27050404  0.72959401
   0.10824704  0.73354091  0.26975583
   0.26997176  0.89322020  0.73597749
   0.73281659  0.10753046  0.27044823
   0.26665271  0.10553805  0.26841881
   0.72777830  0.89164459  0.73503871
   0.72763763  0.11125978  0.72887719
   0.26665530  0.89792081  0.26454157
   0.72851241  0.89228451  0.26651471
   0.27073787  0.11052187  0.73184113
   0.72863866  0.27115549  0.89164631
   0.26938804  0.73235115  0.10717626
   0.26673481  0.26714511  0.10708918
   0.72855120  0.72867984  0.89518637
   0.72853508  0.72767718  0.10832106
   0.26880698  0.26982444  0.89546036
   0.27105727  0.72902745  0.89508443
   0.73236614  0.26931615  0.10956356
   0.55372238  0.73771536  0.01600701
   0.84298494  0.75390675  0.24615682
   0.15551745  0.24734239  0.75579112
   0.15209767  0.24322441  0.24551645
   0.84152987  0.75290214  0.75555643
   0.15919822  0.75196846  0.75447322
   0.84886629  0.24376324  0.24607983
   0.84304444  0.24788517  0.75276186
   0.15505046  0.75722766  0.24557592
   0.24752698  0.84499454  0.75804833
   0.75647034  0.15453139  0.24704887
   0.24320365  0.15268979  0.24513468
   0.75097769  0.84393673  0.75746425
   0.75112711  0.15828148  0.75231903
   0.24413200  0.84971449  0.24258118
   0.75193134  0.84456877  0.24434139
   0.24724983  0.15753194  0.75537005
   0.75177213  0.24821720  0.84392156
   0.24567266  0.75657828  0.15398401
   0.24321430  0.24357067  0.15431800
   0.75145214  0.75232030  0.84768729
   0.75176891  0.75194908  0.15528970
   0.24611078  0.24711674  0.84746109
   0.24818155  0.75257668  0.84753808
   0.75624090  0.24559678  0.15651892
   0.84565890  0.84773767  0.33738873
   0.15482561  0.15505339  0.66246077
   0.15042077  0.14989516  0.33786555
   0.84379633  0.84589328  0.66328592
   0.15625917  0.84528911  0.66254307
   0.85161718  0.14966540  0.33732660
   0.84419730  0.15534972  0.65983718
   0.15091870  0.85188060  0.33602304
   0.33820782  0.84731692  0.85396032
   0.66191047  0.15438232  0.15605909
   0.33567970  0.15044705  0.15208787
   0.65861171  0.84469853  0.85171533
   0.65886263  0.15569917  0.84571787
   0.33653758  0.85076119  0.14845860
   0.65893765  0.84450226  0.15115493
   0.33806587  0.15373401  0.84990892
   0.84622246  0.33900348  0.84699383
   0.15437141  0.66252361  0.15499659
   0.15039715  0.33615241  0.15282912
   0.84469486  0.66006752  0.84816146
   0.84466600  0.65941742  0.15544634
   0.15143911  0.33745392  0.85121620
   0.15677064  0.65866143  0.84663541
   0.85154876  0.33575055  0.15273354
   0.81267005  0.81489534  0.27524725
   0.18662894  0.18761498  0.72500420
   0.18249617  0.18271414  0.27547451
   0.81120686  0.81368968  0.72602793
   0.18847107  0.81357536  0.72566740
   0.81815038  0.18353611  0.27627789
   0.81205264  0.18803901  0.72219795
   0.18420499  0.81898229  0.27408706
   0.27730615  0.81436283  0.81895845
   0.72545824  0.18563001  0.18721877
   0.27339033  0.18306613  0.18449058
   0.72106221  0.81308038  0.81825331
   0.72108292  0.18828196  0.81319145
   0.27470307  0.81844793  0.18237833
   0.72155650  0.81297042  0.18424632
   0.27679367  0.18724010  0.81658337
   0.81280870  0.27783712  0.81366615
   0.18576305  0.72607233  0.18554511
   0.18249819  0.27358388  0.18486386
   0.81178085  0.72235800  0.81641080
   0.81245923  0.72246076  0.18625928
   0.18521089  0.27687224  0.81712497
   0.18887275  0.72160784  0.81539184
   0.81798878  0.27451071  0.18592264
   0.86670387  0.91859134  0.42233433
   0.13529783  0.08376328  0.57821660
   0.13127463  0.07911353  0.42294814
   0.86469750  0.91602465  0.57802385
   0.13574148  0.91536408  0.57721782
   0.87626283  0.07521766  0.41798239
   0.86352014  0.08507844  0.57458361
   0.13158430  0.92138515  0.42228760
   0.42415966  0.86371899  0.92410424
   0.57534363  0.13583477  0.08708121
   0.41956116  0.12849069  0.08034994
   0.57515680  0.86478612  0.92372087
   0.57488328  0.13492168  0.91739527
   0.42054880  0.87016425  0.07666651
   0.57358568  0.86411818  0.08138589
   0.42096685  0.13172085  0.92275023
   0.91903782  0.42181545  0.86900732
   0.08473476  0.57672489  0.13705627
   0.08084659  0.42204964  0.13375515
   0.91624915  0.57597291  0.86758641
   0.91570578  0.57472114  0.13718902
   0.07684340  0.41748277  0.87721260
   0.08686888  0.57310034  0.86524690
   0.92201993  0.42109328  0.13412578
   0.91491147  0.86522005  0.57804191
   0.08024316  0.12891591  0.42322691
   0.08428480  0.13363921  0.57786031
   0.91805252  0.86847636  0.42159891
   0.92251256  0.12944422  0.42227857
   0.08640906  0.86373338  0.57618400
   0.07715874  0.87509310  0.41836204
   0.91571601  0.13372907  0.57588771
   0.87696368  0.41639004  0.07853451
   0.13617473  0.57403906  0.91721527
   0.13146982  0.42094257  0.92353715
   0.86396595  0.57234794  0.08773432
   0.13528414  0.57624037  0.08628739
   0.86845982  0.42140266  0.92019461
   0.86581046  0.57531393  0.91846202
   0.13097014  0.42152516  0.08265547
   0.42171352  0.92108327  0.12699149
   0.57486729  0.08448217  0.86683719
   0.41907636  0.07954870  0.87373148
   0.57429039  0.91570272  0.13055120
   0.57201701  0.91381286  0.87172595
   0.42076286  0.07983514  0.13266292
   0.57645842  0.08449085  0.13671857
   0.41798371  0.92170399  0.88249323
   0.82120653  0.90665217  0.36999002
   0.18006795  0.09611270  0.63080091
   0.17573268  0.09103609  0.36974258
   0.81972312  0.90495349  0.63087578
   0.17989134  0.90482906  0.63075418
   0.83138870  0.08685914  0.36467063
   0.81818452  0.09755723  0.62677022
   0.17802829  0.90800397  0.37142580
   0.37548784  0.81715985  0.90782005
   0.62836111  0.18011364  0.09816230
   0.36648304  0.17314563  0.09137687
   0.62816839  0.82114708  0.91246775
   0.62695793  0.17998388  0.90520974
   0.36794596  0.82600662  0.08873894
   0.62552119  0.81900662  0.09294273
   0.37070793  0.17843768  0.90892609
   0.90617177  0.37048189  0.82294083
   0.09565174  0.63032679  0.18063139
   0.09179749  0.36892071  0.17816657
   0.90407602  0.62857342  0.82304224
   0.90464255  0.62878742  0.18009457
   0.08833877  0.36513853  0.83149018
   0.09873774  0.62567875  0.82054397
   0.90728823  0.37128205  0.18091281
   0.90286282  0.82082591  0.63092622
   0.09100025  0.17369246  0.37028259
   0.09543288  0.17880748  0.63015205
   0.90590027  0.82390381  0.36863283
   0.90829476  0.17638365  0.37246493
   0.09824461  0.81936347  0.62916707
   0.08825457  0.83118128  0.36430372
   0.90468020  0.17820408  0.62877255
   0.83242807  0.36288058  0.08916745
   0.18038100  0.62710180  0.90658446
   0.17847756  0.37148793  0.90845723
   0.81898025  0.62493828  0.09813362
   0.17939776  0.62949430  0.09647377
   0.82264249  0.36986223  0.90747491
   0.82051363  0.62746649  0.90736288
   0.17496295  0.36802621  0.09337761
   0.36912121  0.90990572  0.17226151
   0.62705565  0.09647889  0.82138823
   0.36728269  0.09235471  0.82771012
   0.62756468  0.90433361  0.17465305
   0.62425874  0.90219918  0.82636992
   0.36866720  0.09243193  0.17806409
   0.63024730  0.09508981  0.18047847
   0.36370305  0.91209577  0.83808818
   0.00006983  0.99870379  0.50792826
   0.50754476  0.00287635  0.00212075
   0.00057631  0.50557474  0.00201933
   0.50468969  0.75229281  0.00637923
 
 position of ions in cartesian coordinates  (Angst):
  18.55800000 18.59970000  6.89187000
   6.91722000  0.06498000 18.52503000
  18.54999000  6.92380000 18.51299000
  16.26934000 18.94995000  9.47955000
   2.61735000 18.96206000  9.49167000
   9.46366000  2.59578000  0.04717000
   0.02346000  9.53189000 16.28107000
   0.02775000  9.52437000  2.64112000
  18.85665000 16.36393000  9.49099000
   0.02505000  2.58249000  9.48361000
  16.27941000  9.49849000  0.03707000
   2.61167000  9.51358000  0.05335000
   9.45849000  0.01489000  2.54700000
   9.46710000 18.96498000 16.37222000
   9.44419000 16.19020000  0.03871000
  16.79142000 13.86323000  5.08024000
   2.04464000  5.12804000 13.79391000
   1.98023000  5.05433000  5.06939000
  16.76448000 13.84201000 13.77874000
   2.14015000 13.80850000 13.74516000
  16.91203000  5.04595000  5.06113000
  16.80115000  5.13381000 13.74044000
   2.04841000 13.90974000  5.08031000
   5.10338000 16.94049000 13.86066000
  13.81533000  2.04065000  5.09335000
   5.02964000  2.00286000  5.05513000
  13.73150000 16.91061000 13.84298000
  13.72358000  2.11455000 13.72694000
   5.03491000 17.02633000  4.98211000
  13.73938000 16.91948000  5.01927000
   5.11256000  2.10058000 13.78276000
  13.74558000  5.14729000 16.79237000
   5.08331000 13.88605000  2.01845000
   5.03021000  5.06579000  2.01681000
  13.74702000 13.82193000 16.85904000
  13.73670000 13.79744000  2.04001000
   5.07931000  5.12208000 16.86420000
   5.12477000 13.82852000 16.85712000
  13.80587000  5.10697000  2.06341000
  10.44095000 13.98712000  0.30146000
  15.89563000 14.29571000  4.63587000
   2.94225000  4.69485000 14.23381000
   2.87128000  4.61322000  4.62381000
  15.87468000 14.28021000 14.22939000
   3.01496000 14.26250000 14.20899000
  16.00308000  4.62344000  4.63442000
  15.89983000  4.70512000 14.17676000
   2.93035000 14.35867000  4.62493000
   4.68033000 16.02629000 14.27632000
  14.26114000  2.93162000  4.65267000
   4.58772000  2.89669000  4.61662000
  14.16870000 16.00623000 14.26532000
  14.16689000  3.00624000 14.16842000
   4.60982000 16.11219000  4.56853000
  14.18015000 16.01464000  4.60168000
   4.67050000  2.99205000 14.22588000
  14.18081000  4.71205000 15.89357000
   4.63711000 14.34572000  2.89998000
   4.58737000  4.61915000  2.90627000
  14.17818000 14.26982000 15.96449000
  14.17534000 14.25796000  2.92457000
   4.65080000  4.69121000 15.96023000
   4.69319000 14.27468000 15.96168000
  14.25627000  4.65758000  2.94772000
  15.94781000 16.07537000  6.35404000
   2.92741000  2.94441000 12.47612000
   2.84023000  2.84435000  6.36302000
  15.91684000 16.04267000 12.49166000
   2.95902000 16.03121000 12.47767000
  16.05546000  2.83999000  6.35287000
  15.91976000  2.95001000 12.42671000
   2.85426000 16.15391000  6.32832000
   6.39060000 16.07099000 16.08263000
  12.47784000  2.92816000  2.93906000
   6.32939000  2.85352000  2.86427000
  12.42911000 16.02133000 16.04035000
  12.42918000  2.95793000 15.92740000
   6.35017000 16.13138000  2.79592000
  12.42634000 16.01273000  2.84670000
   6.38326000  2.92070000 16.00633000
  15.96153000  6.43337000 15.95143000
   2.91577000 12.56246000  2.91905000
   2.83867000  6.37448000  2.87823000
  15.93489000 12.52072000 15.97342000
  15.92553000 12.50357000  2.92752000
   2.86720000  6.40402000 16.03095000
   2.96976000 12.49405000 15.94468000
  16.05306000  6.36686000  2.87643000
  15.32507000 15.45225000  5.18373000
   3.52781000  3.56221000 13.65400000
   3.44417000  3.46616000  5.18801000
  15.30322000 15.43253000 13.67328000
   3.56670000 15.43036000 13.66649000
  15.42417000  3.48175000  5.20314000
  15.31495000  3.57023000 13.60115000
   3.48059000 15.52973000  5.16188000
   5.24214000 15.44594000 15.42344000
  13.67611000  3.52083000  3.52589000
   5.15607000  3.47220000  3.47451000
  13.60546000 15.42162000 15.41016000
  13.60163000  3.57547000 15.31483000
   5.18501000 15.51896000  3.43473000
  13.60671000 15.41512000  3.46991000
   5.22828000  3.55574000 15.37871000
  15.33096000  5.27343000 15.32377000
   3.50821000 13.76755000  3.49437000
   3.44366000  5.18841000  3.48154000
  15.31458000 13.70152000 15.37546000
  15.31935000 13.69908000  3.50782000
   3.50285000  5.25516000 15.38891000
   3.57480000 13.68729000 15.35627000
  15.42058000  5.20599000  3.50148000
  16.34599000 17.41934000  7.95382000
   2.55783000  1.59217000 10.88955000
   2.48000000  1.50293000  7.96538000
  16.31014000 17.37176000 10.88592000
   2.57171000 17.35923000 10.87074000
  16.52048000  1.42903000  7.87186000
  16.28238000  1.61708000 10.82113000
   2.49143000 17.47231000  7.95294000
   8.01151000 16.38246000 17.40365000
  10.84534000  2.57602000  1.64000000
   7.90922000  2.43673000  1.51323000
  10.85731000 16.40269000 17.39643000
  10.84722000  2.56449000 17.27730000
   7.93272000 16.49876000  1.44386000
  10.81698000 16.38416000  1.53274000
   7.94645000  2.50384000 17.37815000
  17.33469000  8.00363000 16.36601000
   1.60255000 10.93560000  2.58118000
   1.52820000  8.00295000  2.51901000
  17.28314000 10.92643000 16.33925000
  17.26360000 10.89761000  2.58368000
   1.46218000  7.92154000 16.52054000
   1.65201000 10.87195000 16.29519000
  17.38154000  7.98482000  2.52599000
  17.25617000 16.40851000 10.88626000
   1.51856000  2.44718000  7.97063000
   1.59673000  2.53781000 10.88284000
  17.31340000 16.46916000  7.93997000
  17.39255000  2.45719000  7.95277000
   1.64160000 16.38031000 10.85127000
   1.46533000 16.59459000  7.87901000
  17.26644000  2.53950000 10.84569000
  16.53164000  7.89526000  1.47904000
   2.58193000 10.89011000 17.27391000
   2.49232000  7.98746000 17.39297000
  16.28783000 10.85227000  1.65230000
   2.55459000 10.92606000  1.62505000
  16.38211000  7.99616000 17.33002000
  16.33318000 10.91429000 17.29739000
   2.47221000  7.99265000  1.55665000
   7.95565000 17.46453000  2.39163000
  10.84594000  1.60781000 16.32514000
   7.90985000  1.51432000 16.45498000
  10.83123000 17.36254000  2.45867000
  10.79780000 17.33187000 16.41721000
   7.93221000  1.51459000  2.49844000
  10.86664000  1.60289000  2.57482000
   7.89497000 17.48156000 16.61999000
  15.48777000 17.19261000  6.96802000
   3.40235000  1.82668000 11.87987000
   3.31729000  1.72861000  6.96336000
  15.46312000 17.16222000 11.88128000
   3.40440000 17.15986000 11.87899000
  15.67415000  1.64938000  6.86784000
  15.42870000  1.85404000 11.80396000
   3.36601000 17.21825000  6.99506000
   7.09369000 15.49959000 17.09697000
  11.84498000  3.41562000  1.84869000
   6.90931000  3.28346000  1.72090000
  11.85597000 15.57522000 17.18450000
  11.82880000  3.41878000 17.04781000
   6.94119000 15.66162000  1.67122000
  11.79564000 15.52893000  1.75039000
   6.99937000  3.38949000 17.11780000
  17.09128000  7.03003000 15.49844000
   1.80921000 11.95219000  3.40183000
   1.73480000  6.99594000  3.35541000
  17.05350000 11.92342000 15.50035000
  17.05600000 11.92300000  3.39172000
   1.67790000  6.92878000 15.65945000
   1.87548000 11.86852000 15.45330000
  17.10416000  7.04073000  3.40713000
  17.02947000 15.56717000 11.88223000
   1.72092000  3.29577000  6.97353000
   1.80780000  3.39456000 11.86765000
  17.08340000 15.62370000  6.94246000
  17.12427000  3.34681000  7.01463000
   1.86504000 15.53943000 11.84910000
   1.67347000 15.76165000  6.86093000
  17.05942000  3.38311000 11.84167000
  15.69207000  6.88080000  1.67929000
   3.41529000 11.89610000 17.07370000
   3.37774000  7.04970000 17.10897000
  15.44048000 11.84945000  1.84815000
   3.38647000 11.93582000  1.81689000
  15.51810000  7.01887000 17.09047000
  15.47969000 11.90302000 17.08836000
   3.30111000  6.97839000  1.75858000
   6.96496000 17.25292000  3.24420000
  11.82902000  1.83495000 15.46920000
   6.93321000  1.75680000 15.58826000
  11.83576000 17.14729000  3.28924000
  11.78173000 17.11136000 15.56302000
   6.95104000  1.75374000  3.35348000
  11.88101000  1.80415000  3.39895000
   6.87133000 17.29908000 15.78371000
   0.01442000 18.93886000  9.56581000
   9.56559000  0.05455000  0.03994000
   0.01425000  9.58566000  0.03803000
   9.51682000 14.26344000  0.12014000
 


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


 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   187774. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41214. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48363. kBytes
 
     INWAV:  cpu time    6.2817: real time    6.3080
 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          816 (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    0.0136: real time    0.0136


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


    POTLOK:  cpu time    0.8632: real time    0.8650
    SETDIJ:  cpu time    0.0410: real time    0.0410
    TRIAL :  cpu time   11.8830: real time   11.9112
    CORREC:  cpu time    4.2866: real time    4.2989
    CHARGE:  cpu time    1.1445: real time    1.1490
    --------------------------------------------
      LOOP:  cpu time   18.2398: real time   18.2867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573714E+04  (-0.2227156E-08)
 number of electron     874.0000034 magnetization       2.0000003
 augmentation part       44.7607359 magnetization       0.8961295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       541.13485390
  Ewald energy   TEWEN  =     51658.21432514
  -Hartree energ DENC   =    -88071.69554698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2691.81873241
  PAW double counting   =     84512.35578234   -84498.84567654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10313.09143854
  atomic energy  EATOM  =     41906.39456218
  ---------------------------------------------------
  free energy    TOTEN  =     -1573.71440608 eV

  energy without entropy =    -1573.71440608  energy(sigma->0) =    -1573.71440608


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




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


    POTLOK:  cpu time    0.8675: real time    0.8697
    SETDIJ:  cpu time    0.0427: real time    0.0428
    TRIAL :  cpu time   11.6092: real time   11.6329
    CORREC:  cpu time    4.3714: real time    4.3768
    CHARGE:  cpu time    1.1555: real time    1.1591
    --------------------------------------------
      LOOP:  cpu time   18.0474: real time   18.0826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3783498E-09  (-0.2525877E-08)
 number of electron     874.0000034 magnetization       2.0000003
 augmentation part       44.7607392 magnetization       0.8961287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       541.13485390
  Ewald energy   TEWEN  =     51658.21432514
  -Hartree energ DENC   =    -88071.69452889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2691.81870340
  PAW double counting   =     84512.35600542   -84498.84565996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10313.09266727
  atomic energy  EATOM  =     41906.39456218
  ---------------------------------------------------
  free energy    TOTEN  =     -1573.71440608 eV

  energy without entropy =    -1573.71440608  energy(sigma->0) =    -1573.71440608


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


  average scaling for gradient   0.9762


 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 -54.0048       2 -53.9047       3 -53.9846       4 -44.2228       5 -44.0974
       6 -43.9924       7 -44.2149       8 -44.0814       9 -44.3152      10 -44.0187
      11 -44.1958      12 -44.0613      13 -44.0378      14 -44.1947      15 -75.5169
      16 -40.0454      17 -40.0957      18 -40.1308      19 -39.8040      20 -39.8812
      21 -40.1331      22 -40.0073      23 -40.0548      24 -39.9962      25 -40.0804
      26 -40.1234      27 -39.8496      28 -39.9132      29 -40.1215      30 -40.0850
      31 -40.0809      32 -39.9959      33 -39.9892      34 -40.1338      35 -39.8426
      36 -40.0195      37 -40.1429      38 -39.9142      39 -40.0798      40 -41.6106
      41 -56.9954      42 -57.0533      43 -57.0786      44 -56.7635      45 -56.8557
      46 -57.0678      47 -56.9373      48 -57.0091      49 -56.9271      50 -57.0300
      51 -57.0656      52 -56.7999      53 -56.8819      54 -57.0566      55 -57.0316
      56 -57.0370      57 -56.9334      58 -56.9868      59 -57.0790      60 -56.7777
      61 -56.9797      62 -57.0780      63 -56.8850      64 -57.0397      65 -58.6124
      66 -58.2170      67 -58.4127      68 -58.1168      69 -58.1699      70 -58.5163
      71 -58.1753      72 -58.5287      73 -58.5540      74 -58.2015      75 -58.4464
      76 -58.2858      77 -58.1488      78 -58.4807      79 -58.3912      80 -58.5514
      81 -58.5731      82 -58.1778      83 -58.4095      84 -58.0998      85 -58.2031
      86 -58.5272      87 -58.1365      88 -58.5183      89 -57.4512      90 -57.4044
      91 -57.4671      92 -57.1737      93 -57.2728      94 -57.4564      95 -57.2832
      96 -57.4502      97 -57.3441      98 -57.3952      99 -57.4726     100 -57.2057
     101 -57.2797     102 -57.4351     103 -57.3985     104 -57.4702     105 -57.3748
     106 -57.3628     107 -57.4754     108 -57.1580     109 -57.3519     110 -57.4752
     111 -57.2465     112 -57.4651     113 -73.5989     114 -73.1851     115 -73.3641
     116 -73.1190     117 -73.1498     118 -73.4801     119 -73.1807     120 -73.4930
     121 -73.8671     122 -73.1551     123 -73.3902     124 -73.6621     125 -73.1216
     126 -73.7232     127 -73.7394     128 -73.5230     129 -73.5805     130 -73.1455
     131 -73.3506     132 -73.1107     133 -73.1792     134 -73.4818     135 -73.1404
     136 -73.4822     137 -73.1307     138 -73.3562     139 -73.1773     140 -73.6047
     141 -73.4829     142 -73.1701     143 -73.4972     144 -73.1621     145 -73.4733
     146 -73.1248     147 -73.4905     148 -73.1889     149 -73.1427     150 -73.5818
     151 -73.1079     152 -73.3494     153 -73.4486     154 -73.1379     155 -73.5356
     156 -73.3690     157 -73.3132     158 -73.4029     159 -73.1604     160 -73.5409
     161 -72.4531     162 -72.0553     163 -72.2366     164 -71.9659     165 -72.0156
     166 -72.3590     167 -72.0254     168 -72.3573     169 -72.3965     170 -72.0404
     171 -72.2799     172 -72.1645     173 -72.0007     174 -72.3016     175 -72.2816
     176 -72.3939     177 -72.4251     178 -72.0198     179 -72.2309     180 -71.9522
     181 -72.0455     182 -72.3687     183 -71.9884     184 -72.3465     185 -71.9623
     186 -72.2406     187 -72.0587     188 -72.4496     189 -72.3507     190 -72.0081
     191 -72.3660     192 -72.0294     193 -72.3588     194 -71.9802     195 -72.3560
     196 -72.0476     197 -72.0096     198 -72.4248     199 -71.9539     200 -72.2300
     201 -72.3325     202 -71.9966     203 -72.3961     204 -72.2365     205 -72.1671
     206 -72.2705     207 -72.0400     208 -72.4229     209 -99.4809     210 -99.2553
     211 -99.4557     212 -77.7546
 
 
 
 E-fermi :  -3.6023     XC(G=0):  -3.8384     alpha+bet : -2.8902


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1958      1.00000
      2     -28.1869      1.00000
      3     -28.1764      1.00000
      4     -28.1724      1.00000
      5     -28.1671      1.00000
      6     -28.1519      1.00000
      7     -28.0933      1.00000
      8     -28.0878      1.00000
      9     -28.0758      1.00000
     10     -26.6790      1.00000
     11     -26.6166      1.00000
     12     -26.6107      1.00000
     13     -26.5929      1.00000
     14     -26.5875      1.00000
     15     -26.5467      1.00000
     16     -26.5415      1.00000
     17     -26.5339      1.00000
     18     -26.5304      1.00000
     19     -26.5280      1.00000
     20     -26.4737      1.00000
     21     -26.4474      1.00000
     22     -26.4434      1.00000
     23     -26.4223      1.00000
     24     -26.2523      1.00000
     25     -26.2352      1.00000
     26     -26.2247      1.00000
     27     -26.2240      1.00000
     28     -26.2010      1.00000
     29     -26.1857      1.00000
     30     -26.1833      1.00000
     31     -26.1713      1.00000
     32     -26.1436      1.00000
     33     -26.1395      1.00000
     34     -21.7576      1.00000
     35     -21.6716      1.00000
     36     -21.6364      1.00000
     37     -21.6281      1.00000
     38     -21.5897      1.00000
     39     -21.5786      1.00000
     40     -21.5365      1.00000
     41     -21.5360      1.00000
     42     -21.5279      1.00000
     43     -21.5219      1.00000
     44     -21.4850      1.00000
     45     -21.4539      1.00000
     46     -21.4459      1.00000
     47     -21.4135      1.00000
     48     -21.3975      1.00000
     49     -21.2679      1.00000
     50     -21.2553      1.00000
     51     -21.2413      1.00000
     52     -21.2295      1.00000
     53     -21.2141      1.00000
     54     -21.1984      1.00000
     55     -21.1947      1.00000
     56     -21.1838      1.00000
     57     -21.1452      1.00000
     58     -21.1437      1.00000
     59     -20.3723      1.00000
     60     -20.3478      1.00000
     61     -20.3326      1.00000
     62     -20.3150      1.00000
     63     -20.2861      1.00000
     64     -20.2428      1.00000
     65     -20.2079      1.00000
     66     -20.0550      1.00000
     67     -19.9481      1.00000
     68     -19.9401      1.00000
     69     -19.8925      1.00000
     70     -19.8396      1.00000
     71     -19.8242      1.00000
     72     -19.8081      1.00000
     73     -19.7750      1.00000
     74     -19.7550      1.00000
     75     -19.6890      1.00000
     76     -19.6859      1.00000
     77     -19.6583      1.00000
     78     -19.6115      1.00000
     79     -19.5777      1.00000
     80     -19.5274      1.00000
     81     -19.5062      1.00000
     82     -19.4634      1.00000
     83     -19.3185      1.00000
     84     -19.1785      1.00000
     85     -19.0639      1.00000
     86     -18.9640      1.00000
     87     -18.9483      1.00000
     88     -18.9249      1.00000
     89     -18.8919      1.00000
     90     -18.8703      1.00000
     91     -18.8053      1.00000
     92     -18.7750      1.00000
     93     -18.6873      1.00000
     94     -17.1075      1.00000
     95     -17.0959      1.00000
     96     -17.0937      1.00000
     97     -17.0897      1.00000
     98     -17.0760      1.00000
     99     -17.0436      1.00000
    100     -17.0343      1.00000
    101     -17.0192      1.00000
    102     -16.9892      1.00000
    103     -16.9800      1.00000
    104     -16.9686      1.00000
    105     -16.9479      1.00000
    106     -16.8923      1.00000
    107     -16.8541      1.00000
    108     -16.8136      1.00000
    109     -16.7684      1.00000
    110     -14.7373      1.00000
    111     -14.7369      1.00000
    112     -14.7124      1.00000
    113     -14.7007      1.00000
    114     -14.6855      1.00000
    115     -14.6793      1.00000
    116     -14.6770      1.00000
    117     -14.6750      1.00000
    118     -14.6429      1.00000
    119     -14.6260      1.00000
    120     -14.5921      1.00000
    121     -14.5864      1.00000
    122     -14.5834      1.00000
    123     -14.5570      1.00000
    124     -14.4437      1.00000
    125     -14.4298      1.00000
    126     -14.3986      1.00000
    127     -14.3653      1.00000
    128     -14.3304      1.00000
    129     -14.3232      1.00000
    130     -14.2702      1.00000
    131     -14.2097      1.00000
    132     -14.1895      1.00000
    133     -14.1734      1.00000
    134     -14.1111      1.00000
    135     -14.1002      1.00000
    136     -14.0765      1.00000
    137     -14.0442      1.00000
    138     -13.9957      1.00000
    139     -13.9487      1.00000
    140     -13.9362      1.00000
    141     -13.8215      1.00000
    142     -13.8108      1.00000
    143     -13.8083      1.00000
    144     -13.7549      1.00000
    145     -13.7318      1.00000
    146     -13.6956      1.00000
    147     -13.6830      1.00000
    148     -13.6768      1.00000
    149     -13.6687      1.00000
    150     -13.6281      1.00000
    151     -13.6011      1.00000
    152     -13.5721      1.00000
    153     -13.5580      1.00000
    154     -13.5519      1.00000
    155     -13.5443      1.00000
    156     -13.4786      1.00000
    157     -13.4468      1.00000
    158     -12.6308      1.00000
    159     -12.6260      1.00000
    160     -12.5744      1.00000
    161     -12.5621      1.00000
    162     -12.5411      1.00000
    163     -12.5336      1.00000
    164     -12.4950      1.00000
    165     -12.4928      1.00000
    166     -12.4750      1.00000
    167     -12.4423      1.00000
    168     -12.4200      1.00000
    169     -12.4117      1.00000
    170     -12.3856      1.00000
    171     -12.3610      1.00000
    172     -12.3202      1.00000
    173     -12.2523      1.00000
    174     -11.7671      1.00000
    175     -11.6391      1.00000
    176     -11.5994      1.00000
    177     -11.5738      1.00000
    178     -11.4840      1.00000
    179     -11.4355      1.00000
    180     -11.4332      1.00000
    181     -11.3278      1.00000
    182     -10.7577      1.00000
    183     -10.6431      1.00000
    184     -10.6058      1.00000
    185     -10.5946      1.00000
    186     -10.5584      1.00000
    187     -10.5486      1.00000
    188     -10.5100      1.00000
    189     -10.4919      1.00000
    190     -10.4872      1.00000
    191     -10.4385      1.00000
    192     -10.4327      1.00000
    193     -10.4100      1.00000
    194     -10.4021      1.00000
    195     -10.3743      1.00000
    196     -10.3426      1.00000
    197     -10.2968      1.00000
    198     -10.2779      1.00000
    199     -10.2461      1.00000
    200     -10.2241      1.00000
    201     -10.1747      1.00000
    202     -10.1150      1.00000
    203     -10.0645      1.00000
    204     -10.0597      1.00000
    205     -10.0282      1.00000
    206     -10.0235      1.00000
    207      -9.9928      1.00000
    208      -9.9781      1.00000
    209      -9.9466      1.00000
    210      -9.9358      1.00000
    211      -9.9240      1.00000
    212      -9.9115      1.00000
    213      -9.9030      1.00000
    214      -9.8952      1.00000
    215      -9.8786      1.00000
    216      -9.8638      1.00000
    217      -9.8505      1.00000
    218      -9.8424      1.00000
    219      -9.8278      1.00000
    220      -9.7972      1.00000
    221      -9.7898      1.00000
    222      -9.7678      1.00000
    223      -9.7523      1.00000
    224      -9.7410      1.00000
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    550       3.3502      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1958      1.00000
      2     -28.1869      1.00000
      3     -28.1764      1.00000
      4     -28.1724      1.00000
      5     -28.1671      1.00000
      6     -28.1519      1.00000
      7     -28.0934      1.00000
      8     -28.0879      1.00000
      9     -28.0759      1.00000
     10     -26.6373      1.00000
     11     -26.6166      1.00000
     12     -26.6107      1.00000
     13     -26.5867      1.00000
     14     -26.5487      1.00000
     15     -26.5467      1.00000
     16     -26.5415      1.00000
     17     -26.5304      1.00000
     18     -26.5280      1.00000
     19     -26.4813      1.00000
     20     -26.4728      1.00000
     21     -26.4434      1.00000
     22     -26.4223      1.00000
     23     -26.3907      1.00000
     24     -26.2523      1.00000
     25     -26.2351      1.00000
     26     -26.2247      1.00000
     27     -26.2237      1.00000
     28     -26.2009      1.00000
     29     -26.1855      1.00000
     30     -26.1833      1.00000
     31     -26.1713      1.00000
     32     -26.1434      1.00000
     33     -26.1395      1.00000
     34     -21.6666      1.00000
     35     -21.6364      1.00000
     36     -21.6281      1.00000
     37     -21.5883      1.00000
     38     -21.5558      1.00000
     39     -21.5365      1.00000
     40     -21.5360      1.00000
     41     -21.5279      1.00000
     42     -21.5219      1.00000
     43     -21.5046      1.00000
     44     -21.4526      1.00000
     45     -21.4135      1.00000
     46     -21.4102      1.00000
     47     -21.3975      1.00000
     48     -21.2679      1.00000
     49     -21.2552      1.00000
     50     -21.2411      1.00000
     51     -21.2295      1.00000
     52     -21.2140      1.00000
     53     -21.1983      1.00000
     54     -21.1943      1.00000
     55     -21.1837      1.00000
     56     -21.1451      1.00000
     57     -21.1436      1.00000
     58     -20.8382      1.00000
     59     -20.3717      1.00000
     60     -20.3474      1.00000
     61     -20.3322      1.00000
     62     -20.3077      1.00000
     63     -20.2808      1.00000
     64     -20.2427      1.00000
     65     -20.1922      1.00000
     66     -20.0430      1.00000
     67     -19.9397      1.00000
     68     -19.9355      1.00000
     69     -19.8836      1.00000
     70     -19.8346      1.00000
     71     -19.8196      1.00000
     72     -19.8008      1.00000
     73     -19.7740      1.00000
     74     -19.7360      1.00000
     75     -19.6859      1.00000
     76     -19.6831      1.00000
     77     -19.6533      1.00000
     78     -19.5984      1.00000
     79     -19.5492      1.00000
     80     -19.5246      1.00000
     81     -19.5061      1.00000
     82     -19.4632      1.00000
     83     -19.3160      1.00000
     84     -19.1783      1.00000
     85     -19.0519      1.00000
     86     -18.9613      1.00000
     87     -18.9470      1.00000
     88     -18.9211      1.00000
     89     -18.8814      1.00000
     90     -18.8639      1.00000
     91     -18.8031      1.00000
     92     -18.7688      1.00000
     93     -18.6756      1.00000
     94     -17.1074      1.00000
     95     -17.0958      1.00000
     96     -17.0936      1.00000
     97     -17.0896      1.00000
     98     -17.0693      1.00000
     99     -17.0388      1.00000
    100     -17.0340      1.00000
    101     -17.0189      1.00000
    102     -16.9864      1.00000
    103     -16.9795      1.00000
    104     -16.9626      1.00000
    105     -16.9400      1.00000
    106     -16.8922      1.00000
    107     -16.8535      1.00000
    108     -16.8016      1.00000
    109     -16.7670      1.00000
    110     -14.7365      1.00000
    111     -14.7332      1.00000
    112     -14.7095      1.00000
    113     -14.6978      1.00000
    114     -14.6796      1.00000
    115     -14.6762      1.00000
    116     -14.6738      1.00000
    117     -14.6683      1.00000
    118     -14.6349      1.00000
    119     -14.6191      1.00000
    120     -14.5916      1.00000
    121     -14.5832      1.00000
    122     -14.5716      1.00000
    123     -14.5406      1.00000
    124     -14.4266      1.00000
    125     -14.4153      1.00000
    126     -14.3971      1.00000
    127     -14.3604      1.00000
    128     -14.3255      1.00000
    129     -14.3184      1.00000
    130     -14.2628      1.00000
    131     -14.2091      1.00000
    132     -14.1833      1.00000
    133     -14.1637      1.00000
    134     -14.1012      1.00000
    135     -14.0903      1.00000
    136     -14.0679      1.00000
    137     -14.0367      1.00000
    138     -13.9838      1.00000
    139     -13.9405      1.00000
    140     -13.9237      1.00000
    141     -13.8113      1.00000
    142     -13.8036      1.00000
    143     -13.7903      1.00000
    144     -13.7469      1.00000
    145     -13.7204      1.00000
    146     -13.6888      1.00000
    147     -13.6799      1.00000
    148     -13.6709      1.00000
    149     -13.6672      1.00000
    150     -13.6214      1.00000
    151     -13.5959      1.00000
    152     -13.5709      1.00000
    153     -13.5530      1.00000
    154     -13.5493      1.00000
    155     -13.5369      1.00000
    156     -13.4639      1.00000
    157     -13.4391      1.00000
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    159     -12.6236      1.00000
    160     -12.5690      1.00000
    161     -12.5450      1.00000
    162     -12.5369      1.00000
    163     -12.5307      1.00000
    164     -12.4929      1.00000
    165     -12.4883      1.00000
    166     -12.4673      1.00000
    167     -12.4380      1.00000
    168     -12.4155      1.00000
    169     -12.4018      1.00000
    170     -12.3802      1.00000
    171     -12.3559      1.00000
    172     -12.3026      1.00000
    173     -12.2470      1.00000
    174     -11.7574      1.00000
    175     -11.6289      1.00000
    176     -11.5912      1.00000
    177     -11.5673      1.00000
    178     -11.4736      1.00000
    179     -11.4301      1.00000
    180     -11.4201      1.00000
    181     -11.3075      1.00000
    182     -10.6781      1.00000
    183     -10.6168      1.00000
    184     -10.6030      1.00000
    185     -10.5935      1.00000
    186     -10.5553      1.00000
    187     -10.5365      1.00000
    188     -10.5040      1.00000
    189     -10.4871      1.00000
    190     -10.4784      1.00000
    191     -10.4370      1.00000
    192     -10.4305      1.00000
    193     -10.4062      1.00000
    194     -10.3881      1.00000
    195     -10.3678      1.00000
    196     -10.3330      1.00000
    197     -10.2828      1.00000
    198     -10.2639      1.00000
    199     -10.2426      1.00000
    200     -10.2129      1.00000
    201     -10.1687      1.00000
    202     -10.0967      1.00000
    203     -10.0579      1.00000
    204     -10.0233      1.00000
    205     -10.0131      1.00000
    206      -9.9886      1.00000
    207      -9.9751      1.00000
    208      -9.9438      1.00000
    209      -9.9406      1.00000
    210      -9.9328      1.00000
    211      -9.9103      1.00000
    212      -9.9002      1.00000
    213      -9.8960      1.00000
    214      -9.8877      1.00000
    215      -9.8716      1.00000
    216      -9.8608      1.00000
    217      -9.8405      1.00000
    218      -9.8293      1.00000
    219      -9.8027      1.00000
    220      -9.7892      1.00000
    221      -9.7742      1.00000
    222      -9.7604      1.00000
    223      -9.7506      1.00000
    224      -9.7390      1.00000
    225      -9.7310      1.00000
    226      -9.6965      1.00000
    227      -9.6781      1.00000
    228      -9.6547      1.00000
    229      -9.5983      1.00000
    230      -9.4480      1.00000
    231      -9.3486      1.00000
    232      -9.3314      1.00000
    233      -9.3225      1.00000
    234      -9.2965      1.00000
    235      -9.2759      1.00000
    236      -9.2683      1.00000
    237      -9.2402      1.00000
    238      -9.2131      1.00000
    239      -9.1831      1.00000
    240      -9.1827      1.00000
    241      -9.0782      1.00000
    242      -8.6994      1.00000
    243      -8.6583      1.00000
    244      -8.6128      1.00000
    245      -8.5860      1.00000
    246      -8.5588      1.00000
    247      -8.5496      1.00000
    248      -8.4760      1.00000
    249      -8.4383      1.00000
    250      -8.4042      1.00000
    251      -8.3935      1.00000
    252      -8.2863      1.00000
    253      -8.2392      1.00000
    254      -8.2065      1.00000
    255      -8.1105      1.00000
    256      -8.0830      1.00000
    257      -8.0514      1.00000
    258      -8.0382      1.00000
    259      -8.0200      1.00000
    260      -7.9776      1.00000
    261      -7.9624      1.00000
    262      -7.9437      1.00000
    263      -7.9365      1.00000
    264      -7.9098      1.00000
    265      -7.8951      1.00000
    266      -7.8796      1.00000
    267      -7.8640      1.00000
    268      -7.8306      1.00000
    269      -7.7978      1.00000
    270      -7.7807      1.00000
    271      -7.7467      1.00000
    272      -7.7156      1.00000
    273      -7.6766      1.00000
    274      -7.6459      1.00000
    275      -7.6267      1.00000
    276      -7.6061      1.00000
    277      -7.5903      1.00000
    278      -7.5760      1.00000
    279      -7.5348      1.00000
    280      -7.4233      1.00000
    281      -7.3565      1.00000
    282      -7.3256      1.00000
    283      -7.3121      1.00000
    284      -7.2920      1.00000
    285      -7.2800      1.00000
    286      -7.2466      1.00000
    287      -7.1700      1.00000
    288      -7.1534      1.00000
    289      -7.1266      1.00000
    290      -7.1210      1.00000
    291      -7.1051      1.00000
    292      -7.0944      1.00000
    293      -7.0062      1.00000
    294      -6.9916      1.00000
    295      -6.9863      1.00000
    296      -6.9392      1.00000
    297      -6.9254      1.00000
    298      -6.9028      1.00000
    299      -6.8772      1.00000
    300      -6.8549      1.00000
    301      -6.8493      1.00000
    302      -6.8383      1.00000
    303      -6.8089      1.00000
    304      -6.8045      1.00000
    305      -6.7893      1.00000
    306      -6.7848      1.00000
    307      -6.7683      1.00000
    308      -6.7369      1.00000
    309      -6.7240      1.00000
    310      -6.6921      1.00000
    311      -6.6575      1.00000
    312      -6.6441      1.00000
    313      -6.6162      1.00000
    314      -6.6107      1.00000
    315      -6.5621      1.00000
    316      -6.5501      1.00000
    317      -6.5279      1.00000
    318      -6.5120      1.00000
    319      -6.4686      1.00000
    320      -6.4636      1.00000
    321      -6.4300      1.00000
    322      -6.4122      1.00000
    323      -6.4009      1.00000
    324      -6.3960      1.00000
    325      -6.3676      1.00000
    326      -6.3530      1.00000
    327      -6.3446      1.00000
    328      -6.3173      1.00000
    329      -6.2911      1.00000
    330      -6.2764      1.00000
    331      -6.2501      1.00000
    332      -6.2417      1.00000
    333      -6.2307      1.00000
    334      -6.2259      1.00000
    335      -6.2104      1.00000
    336      -6.2086      1.00000
    337      -6.1918      1.00000
    338      -6.1679      1.00000
    339      -6.1492      1.00000
    340      -6.1409      1.00000
    341      -6.1153      1.00000
    342      -6.0929      1.00000
    343      -6.0602      1.00000
    344      -6.0283      1.00000
    345      -6.0067      1.00000
    346      -6.0008      1.00000
    347      -5.9782      1.00000
    348      -5.9653      1.00000
    349      -5.9589      1.00000
    350      -5.9535      1.00000
    351      -5.9379      1.00000
    352      -5.9146      1.00000
    353      -5.9092      1.00000
    354      -5.8781      1.00000
    355      -5.8690      1.00000
    356      -5.8642      1.00000
    357      -5.8349      1.00000
    358      -5.8056      1.00000
    359      -5.7991      1.00000
    360      -5.7919      1.00000
    361      -5.7853      1.00000
    362      -5.7622      1.00000
    363      -5.7130      1.00000
    364      -5.6753      1.00000
    365      -5.6719      1.00000
    366      -5.6645      1.00000
    367      -5.6576      1.00000
    368      -5.5543      1.00000
    369      -5.5479      1.00000
    370      -5.5250      1.00000
    371      -5.5171      1.00000
    372      -5.4975      1.00000
    373      -5.4300      1.00000
    374      -5.4083      1.00000
    375      -5.3843      1.00000
    376      -5.3672      1.00000
    377      -5.3628      1.00000
    378      -5.3515      1.00000
    379      -5.3385      1.00000
    380      -5.3332      1.00000
    381      -5.3046      1.00000
    382      -5.2763      1.00000
    383      -5.2276      1.00000
    384      -5.2082      1.00000
    385      -5.2044      1.00000
    386      -5.1988      1.00000
    387      -5.1925      1.00000
    388      -5.1684      1.00000
    389      -5.1122      1.00000
    390      -5.0999      1.00000
    391      -5.0918      1.00000
    392      -5.0840      1.00000
    393      -5.0721      1.00000
    394      -5.0656      1.00000
    395      -5.0529      1.00000
    396      -5.0273      1.00000
    397      -5.0191      1.00000
    398      -5.0095      1.00000
    399      -4.9786      1.00000
    400      -4.9651      1.00000
    401      -4.9467      1.00000
    402      -4.9461      1.00000
    403      -4.9269      1.00000
    404      -4.8913      1.00000
    405      -4.8799      1.00000
    406      -4.8657      1.00000
    407      -4.8510      1.00000
    408      -4.8410      1.00000
    409      -4.8358      1.00000
    410      -4.8307      1.00000
    411      -4.8070      1.00000
    412      -4.7980      1.00000
    413      -4.7813      1.00000
    414      -4.7785      1.00000
    415      -4.7438      1.00000
    416      -4.6763      1.00000
    417      -4.6484      1.00000
    418      -4.6177      1.00000
    419      -4.5883      1.00000
    420      -4.1241      1.00000
    421      -4.1195      1.00000
    422      -4.0743      1.00000
    423      -4.0478      1.00000
    424      -4.0429      1.00000
    425      -3.9788      1.00000
    426      -3.9359      1.00000
    427      -3.9281      1.00000
    428      -3.9241      1.00000
    429      -3.9045      1.00000
    430      -3.8884      1.00000
    431      -3.8557      1.00000
    432      -3.8003      1.00000
    433      -3.7801      1.00000
    434      -3.7612      1.00000
    435      -3.7131      1.00000
    436      -3.6953      1.00000
    437      -3.3669      0.00000
    438      -3.2872      0.00000
    439      -0.6371      0.00000
    440      -0.6101      0.00000
    441      -0.5337      0.00000
    442      -0.4348      0.00000
    443      -0.4111      0.00000
    444      -0.3819      0.00000
    445      -0.3585      0.00000
    446      -0.3515      0.00000
    447      -0.3229      0.00000
    448      -0.2621      0.00000
    449      -0.2507      0.00000
    450      -0.2281      0.00000
    451      -0.2206      0.00000
    452      -0.2080      0.00000
    453      -0.1757      0.00000
    454      -0.1428      0.00000
    455      -0.1143      0.00000
    456      -0.0735      0.00000
    457      -0.0681      0.00000
    458      -0.0497      0.00000
    459      -0.0231      0.00000
    460      -0.0112      0.00000
    461      -0.0010      0.00000
    462       0.0083      0.00000
    463       0.0321      0.00000
    464       0.0414      0.00000
    465       0.0640      0.00000
    466       0.0907      0.00000
    467       0.1901      0.00000
    468       0.2183      0.00000
    469       0.2263      0.00000
    470       0.2861      0.00000
    471       0.3196      0.00000
    472       0.3294      0.00000
    473       0.4509      0.00000
    474       0.4657      0.00000
    475       0.4788      0.00000
    476       0.5271      0.00000
    477       0.5487      0.00000
    478       0.5688      0.00000
    479       0.7047      0.00000
    480       0.7508      0.00000
    481       0.7676      0.00000
    482       0.8969      0.00000
    483       1.0230      0.00000
    484       1.0593      0.00000
    485       1.0727      0.00000
    486       1.1642      0.00000
    487       1.2134      0.00000
    488       1.2225      0.00000
    489       1.2377      0.00000
    490       1.3404      0.00000
    491       1.3660      0.00000
    492       1.3867      0.00000
    493       1.4361      0.00000
    494       1.4474      0.00000
    495       1.4634      0.00000
    496       1.4828      0.00000
    497       1.4910      0.00000
    498       1.5806      0.00000
    499       1.6134      0.00000
    500       1.6593      0.00000
    501       1.8643      0.00000
    502       1.9283      0.00000
    503       1.9444      0.00000
    504       1.9592      0.00000
    505       2.0921      0.00000
    506       2.1509      0.00000
    507       2.2577      0.00000
    508       2.3256      0.00000
    509       2.3457      0.00000
    510       2.3875      0.00000
    511       2.3995      0.00000
    512       2.4368      0.00000
    513       2.4457      0.00000
    514       2.4701      0.00000
    515       2.4769      0.00000
    516       2.5009      0.00000
    517       2.5241      0.00000
    518       2.5531      0.00000
    519       2.6337      0.00000
    520       2.6999      0.00000
    521       2.7069      0.00000
    522       2.7343      0.00000
    523       2.7892      0.00000
    524       2.8262      0.00000
    525       2.8665      0.00000
    526       2.9492      0.00000
    527       2.9857      0.00000
    528       3.0003      0.00000
    529       3.0125      0.00000
    530       3.0242      0.00000
    531       3.0438      0.00000
    532       3.0629      0.00000
    533       3.0735      0.00000
    534       3.0837      0.00000
    535       3.0911      0.00000
    536       3.1211      0.00000
    537       3.1327      0.00000
    538       3.1472      0.00000
    539       3.1554      0.00000
    540       3.1688      0.00000
    541       3.1716      0.00000
    542       3.1973      0.00000
    543       3.2144      0.00000
    544       3.2318      0.00000
    545       3.2444      0.00000
    546       3.2621      0.00000
    547       3.2990      0.00000
    548       3.3125      0.00000
    549       3.3200      0.00000
    550       3.3511      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
-30.528   0.001  -0.003   5.079  -0.000   0.001   0.004   0.014
  0.001 -30.529   0.000  -0.000   5.080  -0.000  -0.020  -0.064
 -0.003   0.000 -30.529   0.001  -0.000   5.080   0.004   0.012
  5.079  -0.000   0.001   5.667   0.000  -0.000  -0.000   0.000
 -0.000   5.080  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.080  -0.000   0.000   5.667  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.112
  0.014  -0.064   0.012   0.000   0.000   0.000   7.112  35.171
 pseudopotential strength for first ion, spin component:           2
-30.528   0.001  -0.003   5.079  -0.000   0.001   0.004   0.014
  0.001 -30.529   0.000  -0.000   5.080  -0.000  -0.020  -0.064
 -0.003   0.000 -30.529   0.001  -0.000   5.080   0.004   0.012
  5.079  -0.000   0.001   5.667   0.000  -0.000  -0.000   0.000
 -0.000   5.080  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.080  -0.000   0.000   5.667  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.112
  0.014  -0.064   0.012   0.000   0.000   0.000   7.112  35.171
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.000  -0.015   0.005
 -0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.065  -0.022
  0.000  -0.000   2.000   0.000  -0.000  -0.005  -0.012   0.004
 -0.005  -0.000   0.000   0.008  -0.000  -0.000  -0.007   0.000
 -0.000  -0.005  -0.000  -0.000   0.012  -0.000   0.045  -0.000
  0.000  -0.000  -0.005  -0.000  -0.000   0.007  -0.006   0.000
 -0.015   0.065  -0.012  -0.007   0.045  -0.006   0.222  -0.001
  0.005  -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   5.990
  3        0.025   5.963   0.000   5.988
  4        0.142   0.146   0.052   0.340
  5        0.143   0.148   0.053   0.344
  6        0.144   0.153   0.055   0.352
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.345
  9        0.139   0.142   0.050   0.331
 10        0.145   0.153   0.055   0.353
 11        0.142   0.148   0.053   0.343
 12        0.143   0.149   0.053   0.345
 13        0.143   0.151   0.055   0.349
 14        0.141   0.148   0.053   0.343
 15        0.373   0.430   8.988   9.792
 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        0.637   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        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 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        0.614   0.116   0.000   0.730
 41        0.870   1.772   0.000   2.642
 42        0.870   1.771   0.000   2.641
 43        0.869   1.772   0.000   2.641
 44        0.870   1.771   0.000   2.641
 45        0.870   1.771   0.000   2.641
 46        0.869   1.772   0.000   2.641
 47        0.869   1.772   0.000   2.642
 48        0.870   1.771   0.000   2.641
 49        0.868   1.769   0.000   2.637
 50        0.870   1.773   0.000   2.644
 51        0.870   1.774   0.000   2.644
 52        0.868   1.768   0.000   2.636
 53        0.871   1.773   0.000   2.644
 54        0.868   1.769   0.000   2.637
 55        0.868   1.769   0.000   2.637
 56        0.871   1.774   0.000   2.644
 57        0.869   1.772   0.000   2.641
 58        0.870   1.771   0.000   2.641
 59        0.869   1.772   0.000   2.641
 60        0.869   1.772   0.000   2.641
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.642
 63        0.870   1.771   0.000   2.641
 64        0.870   1.771   0.000   2.640
 65        0.874   1.764   0.000   2.638
 66        0.874   1.777   0.000   2.652
 67        0.875   1.774   0.000   2.649
 68        0.873   1.769   0.000   2.642
 69        0.873   1.771   0.000   2.644
 70        0.875   1.771   0.000   2.646
 71        0.875   1.775   0.000   2.650
 72        0.874   1.767   0.000   2.641
 73        0.873   1.763   0.000   2.636
 74        0.874   1.777   0.000   2.651
 75        0.875   1.773   0.000   2.648
 76        0.871   1.767   0.000   2.638
 77        0.874   1.775   0.000   2.650
 78        0.873   1.768   0.000   2.641
 79        0.871   1.770   0.000   2.642
 80        0.876   1.771   0.000   2.646
 81        0.875   1.766   0.000   2.641
 82        0.874   1.776   0.000   2.649
 83        0.874   1.772   0.000   2.647
 84        0.874   1.772   0.000   2.646
 85        0.874   1.775   0.000   2.649
 86        0.875   1.770   0.000   2.644
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.861   1.785   0.000   2.646
 90        0.863   1.788   0.000   2.651
 91        0.863   1.789   0.000   2.651
 92        0.861   1.783   0.000   2.644
 93        0.861   1.783   0.000   2.644
 94        0.862   1.790   0.000   2.652
 95        0.863   1.789   0.000   2.652
 96        0.861   1.786   0.000   2.647
 97        0.861   1.785   0.000   2.646
 98        0.863   1.787   0.000   2.650
 99        0.863   1.789   0.000   2.652
100        0.861   1.784   0.000   2.645
101        0.863   1.788   0.000   2.651
102        0.861   1.785   0.000   2.646
103        0.862   1.784   0.000   2.646
104        0.863   1.790   0.000   2.653
105        0.861   1.789   0.000   2.650
106        0.863   1.786   0.000   2.649
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.649
109        0.863   1.787   0.000   2.650
110        0.862   1.788   0.000   2.650
111        0.862   1.786   0.000   2.649
112        0.862   1.787   0.000   2.649
113        1.266   2.573   0.000   3.840
114        1.264   2.583   0.000   3.847
115        1.266   2.579   0.000   3.845
116        1.263   2.583   0.000   3.846
117        1.263   2.582   0.000   3.846
118        1.265   2.575   0.000   3.840
119        1.263   2.585   0.000   3.847
120        1.267   2.575   0.000   3.843
121        1.259   2.566   0.000   3.825
122        1.264   2.584   0.000   3.848
123        1.266   2.579   0.000   3.845
124        1.256   2.566   0.000   3.821
125        1.264   2.585   0.000   3.849
126        1.259   2.562   0.000   3.821
127        1.255   2.567   0.000   3.823
128        1.268   2.577   0.000   3.844
129        1.266   2.574   0.000   3.841
130        1.264   2.583   0.000   3.846
131        1.266   2.579   0.000   3.845
132        1.263   2.584   0.000   3.847
133        1.264   2.582   0.000   3.846
134        1.265   2.574   0.000   3.840
135        1.262   2.584   0.000   3.846
136        1.267   2.576   0.000   3.843
137        1.262   2.582   0.000   3.844
138        1.266   2.581   0.000   3.848
139        1.264   2.586   0.000   3.850
140        1.266   2.570   0.000   3.836
141        1.268   2.580   0.000   3.848
142        1.262   2.581   0.000   3.843
143        1.265   2.572   0.000   3.837
144        1.264   2.586   0.000   3.850
145        1.265   2.574   0.000   3.839
146        1.264   2.583   0.000   3.847
147        1.268   2.577   0.000   3.845
148        1.263   2.585   0.000   3.847
149        1.264   2.584   0.000   3.847
150        1.266   2.576   0.000   3.842
151        1.263   2.585   0.000   3.848
152        1.266   2.578   0.000   3.844
153        1.268   2.573   0.000   3.840
154        1.263   2.583   0.000   3.845
155        1.266   2.576   0.000   3.842
156        1.266   2.580   0.000   3.846
157        1.265   2.580   0.000   3.845
158        1.266   2.578   0.000   3.845
159        1.264   2.581   0.000   3.845
160        1.266   2.572   0.000   3.837
161        1.280   2.560   0.000   3.840
162        1.279   2.567   0.000   3.845
163        1.279   2.565   0.000   3.844
164        1.278   2.565   0.000   3.843
165        1.279   2.566   0.000   3.845
166        1.279   2.561   0.000   3.840
167        1.279   2.565   0.000   3.844
168        1.280   2.563   0.000   3.843
169        1.281   2.564   0.000   3.844
170        1.279   2.568   0.000   3.847
171        1.279   2.565   0.000   3.844
172        1.277   2.570   0.000   3.848
173        1.279   2.569   0.000   3.847
174        1.279   2.565   0.000   3.845
175        1.276   2.571   0.000   3.847
176        1.280   2.564   0.000   3.845
177        1.280   2.560   0.000   3.840
178        1.279   2.566   0.000   3.845
179        1.279   2.565   0.000   3.844
180        1.279   2.565   0.000   3.844
181        1.279   2.567   0.000   3.846
182        1.279   2.561   0.000   3.840
183        1.279   2.565   0.000   3.844
184        1.280   2.564   0.000   3.844
185        1.279   2.564   0.000   3.843
186        1.279   2.566   0.000   3.845
187        1.279   2.568   0.000   3.847
188        1.280   2.559   0.000   3.839
189        1.280   2.565   0.000   3.846
190        1.279   2.564   0.000   3.842
191        1.279   2.560   0.000   3.839
192        1.279   2.568   0.000   3.847
193        1.279   2.561   0.000   3.840
194        1.279   2.567   0.000   3.846
195        1.280   2.565   0.000   3.845
196        1.279   2.566   0.000   3.845
197        1.279   2.566   0.000   3.845
198        1.280   2.561   0.000   3.841
199        1.279   2.566   0.000   3.844
200        1.279   2.565   0.000   3.844
201        1.279   2.563   0.000   3.843
202        1.279   2.565   0.000   3.844
203        1.280   2.561   0.000   3.841
204        1.279   2.566   0.000   3.845
205        1.279   2.564   0.000   3.843
206        1.279   2.565   0.000   3.844
207        1.279   2.566   0.000   3.845
208        1.279   2.559   0.000   3.837
209        1.591   3.626   0.000   5.216
210        1.593   3.622   0.000   5.215
211        1.591   3.626   0.000   5.217
212        1.578   3.404   0.000   4.983
------------------------------------------------
tot      208.888 410.254   9.571 628.713
 


 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       -0.009   0.025   0.759   0.776
 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       -0.008   0.006   0.000  -0.002
 41       -0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.002   0.000   0.002
 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   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.002   0.000   0.002
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.003   0.005   0.000   0.007
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.003   0.005   0.000   0.008
 77        0.000   0.000   0.000   0.000
 78        0.002   0.005   0.000   0.007
 79        0.003   0.004   0.000   0.007
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.001   0.000   0.001
101        0.000   0.000   0.000   0.000
102        0.000   0.001   0.000   0.001
103        0.000   0.001   0.000   0.001
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000   0.000   0.000   0.000
109        0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.021   0.067   0.000   0.088
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.023   0.088   0.000   0.111
125        0.000   0.000   0.000   0.000
126        0.019   0.065   0.000   0.084
127        0.024   0.088   0.000   0.111
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000  -0.000   0.000  -0.000
137        0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.001   0.007   0.000   0.008
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156        0.001   0.007   0.000   0.008
157        0.001   0.009   0.000   0.010
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.000   0.000   0.000
160        0.001   0.006   0.000   0.007
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000  -0.000   0.000  -0.000
165        0.000   0.000   0.000   0.000
166        0.000  -0.000   0.000  -0.000
167        0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.005   0.003   0.000   0.007
170        0.000  -0.000   0.000  -0.000
171        0.000   0.000   0.000   0.000
172        0.004   0.001   0.000   0.005
173        0.000  -0.000   0.000   0.000
174        0.004   0.001   0.000   0.005
175        0.004   0.002   0.000   0.005
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.000   0.000   0.000
179       -0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181        0.000   0.000   0.000   0.000
182       -0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187        0.000   0.000   0.000   0.000
188        0.000   0.000   0.000   0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195       -0.000   0.000   0.000   0.000
196        0.000   0.000   0.000   0.000
197        0.000   0.000   0.000   0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.012   0.000   0.013
202        0.000   0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.001   0.019   0.000   0.020
205        0.001   0.020   0.000   0.021
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.009   0.000   0.009
209       -0.000  -0.000   0.000  -0.000
210        0.001   0.014   0.000   0.016
211        0.000   0.000   0.000   0.000
212        0.006   0.435   0.000   0.442
------------------------------------------------
tot        0.112   0.917   0.760   1.788
 
    FORLOC:  cpu time    0.2327: real time    0.2328
    FORNL :  cpu time   14.0859: real time   14.0990
    STRESS:  cpu time   17.9834: real time   18.0127
    FORCOR:  cpu time    0.9158: real time    0.9178
    OFIELD:  cpu time    0.0021: real time    0.0022

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

         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)  -14.47287

 E6    (eV) :    -9.8834
 E8    (eV) :    -4.5895
 % E8        : 31.71
    FORVDW:  cpu time    1.8677: real time    1.8746

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   541.13485   541.13485   541.13485
  Ewald   20047.88495 17317.90553 14292.11461  -425.35236   341.48791   348.35546
  Hartree 32182.49116 29324.05982 26565.14400  -350.18010   232.73339   238.10614
  E(xc)   -3566.02666 -3565.98738 -3566.54684    -0.25689     0.58973     0.55783
  Local  -63123.55499-57533.73699-51776.81408   768.36218  -566.25751  -574.31312
  n-local -1259.23389 -1256.81715 -1257.08112     0.64239    -2.22708    -1.70258
  augment   231.63723   233.29427   232.87610     0.44438     0.30841    -0.45743
  Kinetic 14952.47284 14947.87924 14975.83467     5.81463    -6.57124   -10.69825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.84330    -6.85681    -6.82705    -0.00000     0.01606     0.00240
  -------------------------------------------------------------------------------------
  Total      -0.03780     0.87536    -0.16486    -0.52578     0.07966    -0.14955
  in kB      -0.00900     0.20841    -0.03925    -0.12518     0.01897    -0.03560
  external pressure =        0.05 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
 -----------------------------------------------------------------------------------------------
   -.206E+02 -.218E+02 0.309E+03   0.197E+02 0.207E+02 -.304E+03   0.915E+00 0.108E+01 -.489E+01
   0.374E+03 -.652E+02 -.180E+02   -.369E+03 0.652E+02 0.163E+02   -.521E+01 0.634E-01 0.169E+01
   -.212E+02 0.319E+03 -.204E+02   0.202E+02 -.314E+03 0.193E+02   0.993E+00 -.495E+01 0.105E+01
   0.112E+03 -.174E+01 -.152E+02   -.111E+03 0.168E+01 0.158E+02   -.157E+01 0.556E-01 -.616E+00
   -.110E+03 -.503E+00 -.133E+02   0.109E+03 0.498E+00 0.135E+02   0.150E+01 0.127E-01 -.246E+00
   -.145E+02 -.124E+03 -.221E+01   0.148E+02 0.123E+03 0.221E+01   -.346E+00 0.175E+01 -.561E-02
   -.183E+01 -.140E+02 0.115E+03   0.180E+01 0.146E+02 -.114E+03   0.233E-01 -.638E+00 -.158E+01
   -.104E+01 -.111E+02 -.113E+03   0.109E+01 0.113E+02 0.112E+03   -.653E-01 -.232E+00 0.149E+01
   -.146E+01 0.114E+03 -.153E+02   0.145E+01 -.113E+03 0.159E+02   0.328E-03 -.161E+01 -.666E+00
   -.953E+00 -.110E+03 -.133E+02   0.969E+00 0.109E+03 0.135E+02   -.199E-01 0.151E+01 -.220E+00
   0.111E+03 -.109E+02 -.263E+01   -.109E+03 0.114E+02 0.256E+01   -.161E+01 -.634E+00 0.879E-01
   -.109E+03 -.944E+01 -.176E+01   0.108E+03 0.968E+01 0.178E+01   0.155E+01 -.272E+00 -.148E-01
   -.129E+02 -.197E+02 -.128E+03   0.130E+02 0.197E+02 0.127E+03   -.144E+00 -.501E-01 0.171E+01
   -.156E+02 -.181E+02 0.131E+03   0.161E+02 0.181E+02 -.130E+03   -.595E+00 -.887E-01 -.180E+01
   -.336E+02 0.378E+03 0.783E+00   0.348E+02 -.385E+03 -.654E+00   -.123E+01 0.650E+01 -.118E+00
   -.428E+02 0.485E+02 -.470E+02   0.477E+02 -.509E+02 0.494E+02   -.491E+01 0.238E+01 -.242E+01
   0.427E+02 -.462E+02 0.498E+02   -.476E+02 0.486E+02 -.523E+02   0.492E+01 -.236E+01 0.242E+01
   0.414E+02 -.482E+02 -.486E+02   -.463E+02 0.506E+02 0.510E+02   0.487E+01 -.242E+01 -.244E+01
   -.438E+02 0.462E+02 0.479E+02   0.487E+02 -.486E+02 -.504E+02   -.488E+01 0.239E+01 0.246E+01
   0.432E+02 0.481E+02 0.498E+02   -.480E+02 -.506E+02 -.523E+02   0.480E+01 0.248E+01 0.254E+01
   -.423E+02 -.464E+02 -.467E+02   0.472E+02 0.487E+02 0.490E+02   -.496E+01 -.232E+01 -.235E+01
   -.424E+02 -.454E+02 0.492E+02   0.473E+02 0.477E+02 -.516E+02   -.493E+01 -.233E+01 0.240E+01
   0.421E+02 0.500E+02 -.483E+02   -.469E+02 -.524E+02 0.508E+02   0.483E+01 0.247E+01 -.248E+01
   -.409E+02 -.440E+02 0.501E+02   0.432E+02 0.490E+02 -.524E+02   -.229E+01 -.499E+01 0.228E+01
   0.481E+02 0.402E+02 -.475E+02   -.505E+02 -.451E+02 0.499E+02   0.245E+01 0.488E+01 -.240E+01
   -.466E+02 0.398E+02 -.490E+02   0.490E+02 -.447E+02 0.514E+02   -.243E+01 0.489E+01 -.241E+01
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   0.159E+03 0.399E+03 -.115E+02   -.171E+03 -.431E+03 -.761E+01   0.121E+02 0.325E+02 0.191E+02
   -.157E+03 0.387E+03 -.179E+02   0.169E+03 -.419E+03 -.529E+00   -.112E+02 0.322E+02 0.185E+02
   0.460E+02 -.434E+03 -.342E+02   -.560E+02 0.467E+03 0.524E+02   0.101E+02 -.327E+02 -.182E+02
   -.477E+02 0.497E+02 0.424E+03   0.666E+02 -.607E+02 -.456E+03   -.190E+02 0.110E+02 0.319E+02
   0.744E+02 -.519E+02 -.386E+03   -.939E+02 0.639E+02 0.417E+03   0.195E+02 -.119E+02 -.310E+02
   0.544E+02 0.477E+02 -.405E+03   -.737E+02 -.588E+02 0.436E+03   0.193E+02 0.111E+02 -.314E+02
   -.758E+02 -.630E+02 0.389E+03   0.950E+02 0.749E+02 -.420E+03   -.192E+02 -.118E+02 0.313E+02
   -.775E+02 -.617E+02 -.379E+03   0.975E+02 0.745E+02 0.409E+03   -.200E+02 -.129E+02 -.303E+02
   0.691E+02 0.760E+02 0.391E+03   -.901E+02 -.886E+02 -.420E+03   0.211E+02 0.126E+02 0.295E+02
   0.707E+02 -.495E+02 0.399E+03   -.895E+02 0.606E+02 -.430E+03   0.189E+02 -.112E+02 0.317E+02
   -.298E+02 0.275E+02 -.430E+03   0.461E+02 -.363E+02 0.464E+03   -.163E+02 0.880E+01 -.340E+02
   -.719E+02 0.381E+03 -.588E+02   0.909E+02 -.413E+03 0.704E+02   -.190E+02 0.314E+02 -.116E+02
   0.577E+02 -.400E+03 0.482E+02   -.774E+02 0.432E+03 -.594E+02   0.198E+02 -.311E+02 0.111E+02
   0.734E+02 -.382E+03 -.521E+02   -.932E+02 0.413E+03 0.632E+02   0.198E+02 -.312E+02 -.112E+02
   -.525E+02 0.413E+03 0.490E+02   0.719E+02 -.444E+03 -.607E+02   -.194E+02 0.313E+02 0.117E+02
   -.346E+02 -.425E+03 0.288E+02   0.515E+02 0.458E+03 -.377E+02   -.170E+02 -.337E+02 0.891E+01
   0.695E+02 0.388E+03 -.490E+02   -.883E+02 -.420E+03 0.601E+02   0.188E+02 0.317E+02 -.111E+02
   0.692E+02 0.385E+03 0.714E+02   -.902E+02 -.415E+03 -.844E+02   0.210E+02 0.294E+02 0.131E+02
   -.746E+02 -.375E+03 -.617E+02   0.948E+02 0.405E+03 0.738E+02   -.202E+02 -.305E+02 -.121E+02
   0.374E+03 0.848E+02 0.686E+02   -.403E+03 -.981E+02 -.903E+02   0.288E+02 0.133E+02 0.216E+02
   -.360E+03 -.511E+02 -.635E+02   0.391E+03 0.632E+02 0.837E+02   -.306E+02 -.121E+02 -.202E+02
   -.417E+03 0.341E+02 -.304E+02   0.451E+03 -.433E+02 0.472E+02   -.337E+02 0.928E+01 -.168E+02
   0.376E+03 -.373E+02 0.571E+02   -.408E+03 0.477E+02 -.763E+02   0.318E+02 -.105E+02 0.192E+02
   -.365E+03 -.436E+02 0.630E+02   0.396E+03 0.551E+02 -.828E+02   -.311E+02 -.114E+02 0.199E+02
   0.412E+03 0.543E+02 -.457E+02   -.444E+03 -.657E+02 0.650E+02   0.316E+02 0.114E+02 -.193E+02
   0.366E+03 -.516E+02 -.619E+02   -.397E+03 0.628E+02 0.815E+02   0.312E+02 -.112E+02 -.196E+02
   -.391E+03 0.547E+02 0.540E+02   0.422E+03 -.664E+02 -.737E+02   -.309E+02 0.117E+02 0.198E+02
   0.872E+02 -.728E+02 -.442E+03   -.981E+02 0.923E+02 0.473E+03   0.109E+02 -.195E+02 -.311E+02
   -.692E+02 0.582E+02 0.400E+03   0.806E+02 -.776E+02 -.431E+03   -.114E+02 0.194E+02 0.314E+02
   0.706E+02 0.416E+02 0.422E+03   -.826E+02 -.615E+02 -.453E+03   0.120E+02 0.199E+02 0.310E+02
   -.100E+03 -.915E+02 -.420E+03   0.112E+03 0.111E+03 0.450E+03   -.121E+02 -.198E+02 -.302E+02
   -.899E+02 -.808E+02 0.439E+03   0.100E+03 0.994E+02 -.470E+03   -.104E+02 -.186E+02 0.316E+02
   0.512E+02 0.315E+02 -.424E+03   -.619E+02 -.499E+02 0.457E+03   0.107E+02 0.185E+02 -.323E+02
   -.689E+02 0.578E+02 -.390E+03   0.811E+02 -.778E+02 0.421E+03   -.122E+02 0.201E+02 -.306E+02
   0.131E+03 -.959E+02 0.412E+03   -.145E+03 0.118E+03 -.440E+03   0.141E+02 -.226E+02 0.272E+02
   -.726E+01 -.428E+01 -.133E+03   0.731E+01 0.436E+01 0.134E+03   -.488E-01 -.816E-01 -.940E+00
   -.138E+03 -.149E+03 -.812E+01   0.139E+03 0.148E+03 0.818E+01   -.106E+01 0.256E+00 -.541E-01
   -.889E+01 -.122E+03 -.891E+01   0.895E+01 0.123E+03 0.898E+01   -.620E-01 -.908E+00 -.624E-01
   0.400E+02 0.682E+03 -.876E+01   -.759E+02 -.684E+03 0.215E+01   0.358E+02 0.233E+01 0.661E+01
 -----------------------------------------------------------------------------------------------
   -.168E+02 -.610E+01 0.488E+01   -.125E-11 0.125E-11 -.379E-12   0.168E+02 0.610E+01 -.488E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.55800     18.59970      6.89187        -0.002320     -0.003185      0.002518
      6.91722      0.06498     18.52503        -0.005277     -0.000158     -0.004969
     18.54999      6.92380     18.51299        -0.004129      0.003972     -0.002041
     16.26934     18.94995      9.47955         0.004390     -0.006534     -0.000011
      2.61735     18.96206      9.49167        -0.006855      0.006196     -0.001771
      9.46366      2.59578      0.04717         0.015735      0.007295     -0.003313
      0.02346      9.53189     16.28107        -0.005820     -0.001595      0.004653
      0.02775      9.52437      2.64112        -0.003356      0.000156     -0.003798
     18.85665     16.36393      9.49099        -0.008447      0.005142     -0.000904
      0.02505      2.58249      9.48361        -0.001860     -0.004783     -0.000280
     16.27941      9.49849      0.03707         0.002660      0.001138      0.003235
      2.61167      9.51358      0.05335        -0.005288      0.003706      0.002061
      9.45849      0.01489      2.54700         0.000938     -0.013029      0.012344
      9.46710     18.96498     16.37222        -0.000133      0.002795     -0.007127
      9.44419     16.19020      0.03871         0.005570      0.014181      0.013320
     16.79142     13.86323      5.08024        -0.009532      0.000816      0.002145
      2.04464      5.12804     13.79391        -0.002405     -0.002990      0.006345
      1.98023      5.05433      5.06939         0.002419     -0.003213     -0.004458
     16.76448     13.84201     13.77874        -0.003864      0.006528      0.002022
      2.14015     13.80850     13.74516        -0.002344      0.001721     -0.000625
     16.91203      5.04595      5.06113         0.000136     -0.001064     -0.003242
     16.80115      5.13381     13.74044        -0.002245      0.002119     -0.000167
      2.04841     13.90974      5.08031        -0.001913      0.004394     -0.001642
      5.10338     16.94049     13.86066        -0.002916     -0.004768      0.000973
     13.81533      2.04065      5.09335         0.003031      0.001222     -0.005791
      5.02964      2.00286      5.05513        -0.002082     -0.000214     -0.002122
     13.73150     16.91061     13.84298         0.004659     -0.005353      0.000749
     13.72358      2.11455     13.72694        -0.000541      0.001701      0.003700
      5.03491     17.02633      4.98211        -0.005146     -0.001180     -0.002039
     13.73938     16.91948      5.01927         0.007623     -0.006227      0.003886
      5.11256      2.10058     13.78276        -0.000827      0.001774      0.001698
     13.74558      5.14729     16.79237         0.000507     -0.003279     -0.003470
      5.08331     13.88605      2.01845         0.001212      0.008833      0.001325
      5.03021      5.06579      2.01681        -0.001670     -0.003561     -0.002234
     13.74702     13.82193     16.85904         0.002846      0.004675     -0.003246
     13.73670     13.79744      2.04001         0.001980      0.002978      0.003998
      5.07931      5.12208     16.86420         0.000675     -0.002090      0.002314
      5.12477     13.82852     16.85712         0.005640      0.005066     -0.002080
     13.80587      5.10697      2.06341         0.003296     -0.003048     -0.002257
     10.44095     13.98712      0.30146         0.002009      0.003933     -0.003914
     15.89563     14.29571      4.63587         0.002161     -0.003280      0.000028
      2.94225      4.69485     14.23381        -0.002539     -0.000200      0.007445
      2.87128      4.61322      4.62381        -0.004778      0.001425     -0.003821
     15.87468     14.28021     14.22939         0.006905      0.000196      0.004013
      3.01496     14.26250     14.20899        -0.006971     -0.002868      0.002188
     16.00308      4.62344      4.63442         0.006545     -0.002048      0.002622
     15.89983      4.70512     14.17676         0.002578      0.000059     -0.002214
      2.93035     14.35867      4.62493        -0.004875      0.001831     -0.004474
      4.68033     16.02629     14.27632         0.004747      0.009007     -0.001297
     14.26114      2.93162      4.65267        -0.000551     -0.007100     -0.000130
      4.58772      2.89669      4.61662        -0.000598     -0.005367     -0.003769
     14.16870     16.00623     14.26532        -0.001480      0.004147      0.000480
     14.16689      3.00624     14.16842        -0.001335     -0.004615     -0.002015
      4.60982     16.11219      4.56853        -0.002172     -0.001441     -0.004202
     14.18015     16.01464      4.60168        -0.003979      0.001365     -0.002007
      4.67050      2.99205     14.22588         0.003493     -0.003140      0.004968
     14.18081      4.71205     15.89357        -0.003552     -0.001759      0.004918
      4.63711     14.34572      2.89998        -0.004750     -0.000979     -0.005435
      4.58737      4.61915      2.90627        -0.001200     -0.001854     -0.004012
     14.17818     14.26982     15.96449         0.000451     -0.006055      0.008695
     14.17534     14.25796      2.92457        -0.000649     -0.000250     -0.001406
      4.65080      4.69121     15.96023        -0.000973     -0.004083     -0.000165
      4.69319     14.27468     15.96168        -0.000068     -0.002773      0.004911
     14.25627      4.65758      2.94772         0.003639     -0.002194     -0.001453
     15.94781     16.07537      6.35404        -0.000623      0.000059      0.009338
      2.92741      2.94441     12.47612        -0.002378     -0.007108     -0.000760
      2.84023      2.84435      6.36302        -0.004754     -0.004819      0.003743
     15.91684     16.04267     12.49166         0.002194      0.007098     -0.004272
      2.95902     16.03121     12.47767         0.000878      0.000892      0.002477
     16.05546      2.83999      6.35287         0.003359     -0.004025      0.001097
     15.91976      2.95001     12.42671         0.003701     -0.006959     -0.009266
      2.85426     16.15391      6.32832        -0.007273      0.007930      0.002096
      6.39060     16.07099     16.08263         0.000289     -0.003227      0.004495
     12.47784      2.92816      2.93906         0.000299     -0.002457     -0.004264
      6.32939      2.85352      2.86427         0.004298     -0.005525     -0.010068
     12.42911     16.02133     16.04035        -0.003157      0.005018      0.002218
     12.42918      2.95793     15.92740         0.002896     -0.005949      0.001928
      6.35017     16.13138      2.79592         0.005750     -0.000668     -0.005925
     12.42634     16.01273      2.84670        -0.014317      0.008897     -0.007424
      6.38326      2.92070     16.00633         0.001462     -0.007085      0.001421
     15.96153      6.43337     15.95143        -0.000743      0.006195      0.004336
      2.91577     12.56246      2.91905        -0.003029     -0.001780     -0.007268
      2.83867      6.37448      2.87823        -0.006109      0.008899     -0.006251
     15.93489     12.52072     15.97342         0.000958     -0.003662      0.008839
     15.92553     12.50357      2.92752         0.000303     -0.007846     -0.000063
      2.86720      6.40402     16.03095        -0.011202      0.003701      0.003406
      2.96976     12.49405     15.94468        -0.002978     -0.002443      0.000359
     16.05306      6.36686      2.87643         0.004883      0.002478     -0.008114
     15.32507     15.45225      5.18373         0.011662      0.004302      0.020975
      3.52781      3.56221     13.65400        -0.013914     -0.007294     -0.015446
      3.44417      3.46616      5.18801        -0.010413     -0.007043      0.011782
     15.30322     15.43253     13.67328         0.005770      0.008350     -0.010947
      3.56670     15.43036     13.66649        -0.008293      0.008073     -0.010815
     15.42417      3.48175      5.20314         0.012886     -0.005860      0.009021
     15.31495      3.57023     13.60115         0.008949     -0.006679     -0.015292
      3.48059     15.52973      5.16188        -0.000400      0.013132      0.003552
      5.24214     15.44594     15.42344         0.009118      0.002927      0.014419
     13.67611      3.52083      3.52589        -0.010537     -0.002852     -0.012604
      5.15607      3.47220      3.47451         0.005622     -0.008421     -0.004823
     13.60546     15.42162     15.41016        -0.008955      0.009917      0.010382
     13.60163      3.57547     15.31483        -0.017289     -0.007818      0.013053
      5.18501     15.51896      3.43473         0.008383      0.016957     -0.008896
     13.60671     15.41512      3.46991        -0.009063      0.009711     -0.008330
      5.22828      3.55574     15.37871         0.011806     -0.010426      0.006825
     15.33096      5.27343     15.32377         0.006698      0.012435      0.003502
      3.50821     13.76755      3.49437        -0.008206     -0.007446     -0.005610
      3.44366      5.18841      3.48154        -0.007030      0.005056     -0.003168
     15.31458     13.70152     15.37546         0.011948     -0.007561      0.002869
     15.31935     13.69908      3.50782         0.010608     -0.017167     -0.006358
      3.50285      5.25516     15.38891        -0.009275      0.010943      0.007415
      3.57480     13.68729     15.35627        -0.011006     -0.010938      0.004572
     15.42058      5.20599      3.50148         0.006940      0.011512     -0.012031
     16.34599     17.41934      7.95382        -0.003174     -0.011255     -0.003722
      2.55783      1.59217     10.88955        -0.002368      0.003411      0.010879
      2.48000      1.50293      7.96538         0.001185      0.008162     -0.005807
     16.31014     17.37176     10.88592         0.002968     -0.003089      0.009800
      2.57171     17.35923     10.87074        -0.000652     -0.003334      0.009388
     16.52048      1.42903      7.87186         0.004184      0.005655     -0.011162
     16.28238      1.61708     10.82113        -0.001536      0.006556      0.005601
      2.49143     17.47231      7.95294         0.001164     -0.003980     -0.008410
      8.01151     16.38246     17.40365        -0.001865     -0.007172     -0.009096
     10.84534      2.57602      1.64000         0.007138      0.002275      0.005606
      7.90922      2.43673      1.51323        -0.010779      0.000445      0.008447
     10.85731     16.40269     17.39643         0.007322     -0.003702     -0.010303
     10.84722      2.56449     17.27730         0.006999     -0.001963     -0.003335
      7.93272     16.49876      1.44386        -0.001065     -0.003323      0.007620
     10.81698     16.38416      1.53274         0.013572      0.004699      0.008404
      7.94645      2.50384     17.37815        -0.005752      0.001856     -0.008381
     17.33469      8.00363     16.36601        -0.009491     -0.005779     -0.006179
      1.60255     10.93560      2.58118         0.002991      0.009216     -0.002408
      1.52820      8.00295      2.51901         0.008887     -0.009436      0.000436
     17.28314     10.92643     16.33925        -0.001534      0.009978      0.004619
     17.26360     10.89761      2.58368        -0.007150      0.005766     -0.001608
      1.46218      7.92154     16.52054         0.006656     -0.013680      0.004803
      1.65201     10.87195     16.29519         0.003625      0.005910      0.001490
     17.38154      7.98482      2.52599        -0.002330     -0.008930     -0.000511
     17.25617     16.40851     10.88626        -0.000754      0.003255      0.010347
      1.51856      2.44718      7.97063         0.009933      0.001685     -0.004781
      1.59673      2.53781     10.88284         0.001998     -0.002289      0.008265
     17.31340     16.46916      7.93997        -0.006220     -0.003800     -0.004250
     17.39255      2.45719      7.95277        -0.005765     -0.000336     -0.007288
      1.64160     16.38031     10.85127         0.003623      0.000472      0.008524
      1.46533     16.59459      7.87901         0.005180      0.004081     -0.009395
     17.26644      2.53950     10.84569        -0.005614      0.001896      0.006686
     16.53164      7.89526      1.47904         0.003894     -0.011248      0.006042
      2.58193     10.89011     17.27391        -0.000201      0.009762     -0.002740
      2.49232      7.98746     17.39297         0.002414     -0.008509     -0.004149
     16.28783     10.85227      1.65230        -0.002480      0.006895      0.004947
      2.55459     10.92606      1.62505        -0.000442      0.012415      0.002905
     16.38211      7.99616     17.33002        -0.004867     -0.007260     -0.010129
     16.33318     10.91429     17.29739         0.001243      0.011957     -0.001848
      2.47221      7.99265      1.55665         0.004248     -0.007658      0.008306
      7.95565     17.46453      2.39163        -0.004959     -0.007964      0.004775
     10.84594      1.60781     16.32514         0.007824      0.002667      0.002129
      7.90985      1.51432     16.45498        -0.010079      0.005522     -0.002690
     10.83123     17.36254      2.45867         0.011915     -0.000676     -0.000599
     10.79780     17.33187     16.41721         0.011608     -0.000848     -0.001812
      7.93221      1.51459      2.49844        -0.011462      0.003919      0.000508
     10.86664      1.60289      2.57482         0.007225      0.006730      0.000484
      7.89497     17.48156     16.61999        -0.012973     -0.009037     -0.001516
     15.48777     17.19261      6.96802         0.010025     -0.006943      0.017290
      3.40235      1.82668     11.87987        -0.018928      0.004337     -0.006687
      3.31729      1.72861      6.96336        -0.014182      0.003684      0.010111
     15.46312     17.16222     11.88128         0.015974     -0.004386     -0.009567
      3.40440     17.15986     11.87899        -0.013570     -0.003397     -0.008443
     15.67415      1.64938      6.86784         0.019557      0.000469      0.004613
     15.42870      1.85404     11.80396         0.014229      0.009605     -0.010933
      3.36601     17.21825      6.99506        -0.014486     -0.003066      0.008461
      7.09369     15.49959     17.09697         0.017906      0.011767     -0.003007
     11.84498      3.41562      1.84869        -0.008031     -0.012728      0.003430
      6.90931      3.28346      1.72090         0.005708     -0.014993      0.006772
     11.85597     15.57522     17.18450        -0.015085      0.017517     -0.005178
     11.82880      3.41878     17.04781        -0.010695     -0.013406     -0.002386
      6.94119     15.66162      1.67122         0.020048      0.016751     -0.000378
     11.79564     15.52893      1.75039        -0.011606      0.017642      0.002825
      6.99937      3.38949     17.11780         0.011079     -0.012577     -0.007064
     17.09128      7.03003     15.49844        -0.006592      0.011068      0.008473
      1.80921     11.95219      3.40183         0.003154     -0.008549     -0.014029
      1.73480      6.99594      3.35541         0.007412      0.006815     -0.015657
     17.05350     11.92342     15.50035         0.001406     -0.008353      0.015576
     17.05600     11.92300      3.39172        -0.003878     -0.013179     -0.011085
      1.67790      6.92878     15.65945         0.004372      0.002249      0.020340
      1.87548     11.86852     15.45330         0.005009     -0.012094      0.011957
     17.10416      7.04073      3.40713        -0.001094      0.008943     -0.014317
     17.02947     15.56717     11.88223        -0.003660      0.016892     -0.007026
      1.72092      3.29577      6.97353         0.006643     -0.014174      0.010367
      1.80780      3.39456     11.86765         0.002381     -0.014668     -0.008584
     17.08340     15.62370      6.94246        -0.003699      0.007797      0.011722
     17.12427      3.34681      7.01463        -0.003405     -0.015394      0.008685
      1.86504     15.53943     11.84910         0.005370      0.013790     -0.010641
      1.67347     15.76165      6.86093         0.002238      0.019427      0.004918
     17.05942      3.38311     11.84167        -0.007692     -0.012521     -0.009646
     15.69207      6.88080      1.67929         0.018694      0.005815      0.004598
      3.41529     11.89610     17.07370        -0.013432     -0.008271     -0.005815
      3.37774      7.04970     17.10897        -0.012908      0.007668     -0.003916
     15.44048     11.84945      1.84815         0.011306     -0.012503      0.006198
      3.38647     11.93582      1.81689        -0.016864     -0.005741      0.005749
     15.51810      7.01887     17.09047         0.013662      0.009731     -0.010872
     15.47969     11.90302     17.08836         0.018988     -0.006043     -0.008119
      3.30111      6.97839      1.75858        -0.011335      0.009123      0.007210
      6.96496     17.25292      3.24420         0.008247     -0.009941     -0.014269
     11.82902      1.83495     15.46920        -0.008386      0.004088      0.019938
      6.93321      1.75680     15.58826         0.004202      0.004405      0.013921
     11.83576     17.14729      3.28924        -0.003476     -0.004222     -0.010786
     11.78173     17.11136     15.56302        -0.001425     -0.007066      0.015541
      6.95104      1.75374      3.35348         0.001974      0.003528     -0.015309
     11.88101      1.80415      3.39895        -0.007362      0.007052     -0.016016
      6.87133     17.29908     15.78371        -0.002132     -0.007004      0.018776
      0.01442     18.93886      9.56581         0.001085     -0.000854     -0.004838
      9.56559      0.05455      0.03994        -0.006558     -0.004180      0.000135
      0.01425      9.58566      0.03803         0.001778     -0.000518      0.000324
      9.51682     14.26344      0.12014         0.016633      0.023171     -0.008025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000183      0.000976     -0.000158


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1588.18727810 eV

  energy  without entropy=    -1588.18727810  energy(sigma->0) =    -1588.18727810
 


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


    POTLOK:  cpu time    0.8440: real time    0.8445


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


 stress matrix after NEB project (eV)
     -0.03780     -0.52578     -0.14955
     -0.52578      0.87536      0.07966
     -0.14955      0.07966     -0.16486
  FORCES: max atom, RMS     0.029630    0.013099
  FORCE total and by dimension    0.190730    0.023171
  Stress total and by dimension    1.185402    0.875363
 writing wavefunctions
     LOOP+:  cpu time  127.5198: real time  127.9404
    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   5.990
  3        0.025   5.963   0.000   5.988
  4        0.142   0.146   0.052   0.340
  5        0.143   0.148   0.053   0.344
  6        0.144   0.153   0.055   0.352
  7        0.142   0.146   0.052   0.340
  8        0.143   0.149   0.053   0.345
  9        0.139   0.142   0.050   0.331
 10        0.145   0.153   0.055   0.353
 11        0.142   0.148   0.053   0.343
 12        0.143   0.149   0.053   0.345
 13        0.143   0.151   0.055   0.349
 14        0.141   0.148   0.053   0.343
 15        0.373   0.430   8.988   9.792
 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        0.637   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        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 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        0.614   0.116   0.000   0.730
 41        0.870   1.772   0.000   2.642
 42        0.870   1.771   0.000   2.641
 43        0.869   1.772   0.000   2.641
 44        0.870   1.771   0.000   2.641
 45        0.870   1.771   0.000   2.641
 46        0.869   1.772   0.000   2.641
 47        0.869   1.772   0.000   2.642
 48        0.870   1.771   0.000   2.641
 49        0.868   1.769   0.000   2.637
 50        0.870   1.773   0.000   2.644
 51        0.870   1.774   0.000   2.644
 52        0.868   1.768   0.000   2.636
 53        0.871   1.773   0.000   2.644
 54        0.868   1.769   0.000   2.637
 55        0.868   1.769   0.000   2.637
 56        0.871   1.774   0.000   2.644
 57        0.869   1.772   0.000   2.641
 58        0.870   1.771   0.000   2.641
 59        0.869   1.772   0.000   2.641
 60        0.869   1.772   0.000   2.641
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.642
 63        0.870   1.771   0.000   2.641
 64        0.870   1.771   0.000   2.640
 65        0.874   1.764   0.000   2.638
 66        0.874   1.777   0.000   2.652
 67        0.875   1.774   0.000   2.649
 68        0.873   1.769   0.000   2.642
 69        0.873   1.771   0.000   2.644
 70        0.875   1.771   0.000   2.646
 71        0.875   1.775   0.000   2.650
 72        0.874   1.767   0.000   2.641
 73        0.873   1.763   0.000   2.636
 74        0.874   1.777   0.000   2.651
 75        0.875   1.773   0.000   2.648
 76        0.871   1.767   0.000   2.638
 77        0.874   1.775   0.000   2.650
 78        0.873   1.768   0.000   2.641
 79        0.871   1.770   0.000   2.642
 80        0.876   1.771   0.000   2.646
 81        0.875   1.766   0.000   2.641
 82        0.874   1.776   0.000   2.649
 83        0.874   1.772   0.000   2.647
 84        0.874   1.772   0.000   2.646
 85        0.874   1.775   0.000   2.649
 86        0.875   1.770   0.000   2.644
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.861   1.785   0.000   2.646
 90        0.863   1.788   0.000   2.651
 91        0.863   1.789   0.000   2.651
 92        0.861   1.783   0.000   2.644
 93        0.861   1.783   0.000   2.644
 94        0.862   1.790   0.000   2.652
 95        0.863   1.789   0.000   2.652
 96        0.861   1.786   0.000   2.647
 97        0.861   1.785   0.000   2.646
 98        0.863   1.787   0.000   2.650
 99        0.863   1.789   0.000   2.652
100        0.861   1.784   0.000   2.645
101        0.863   1.788   0.000   2.651
102        0.861   1.785   0.000   2.646
103        0.862   1.784   0.000   2.646
104        0.863   1.790   0.000   2.653
105        0.861   1.789   0.000   2.650
106        0.863   1.786   0.000   2.649
107        0.862   1.786   0.000   2.648
108        0.862   1.786   0.000   2.649
109        0.863   1.787   0.000   2.650
110        0.862   1.788   0.000   2.650
111        0.862   1.786   0.000   2.649
112        0.862   1.787   0.000   2.649
113        1.266   2.573   0.000   3.840
114        1.264   2.583   0.000   3.847
115        1.266   2.579   0.000   3.845
116        1.263   2.583   0.000   3.846
117        1.263   2.582   0.000   3.846
118        1.265   2.575   0.000   3.840
119        1.263   2.585   0.000   3.847
120        1.267   2.575   0.000   3.843
121        1.259   2.566   0.000   3.825
122        1.264   2.584   0.000   3.848
123        1.266   2.579   0.000   3.845
124        1.256   2.566   0.000   3.821
125        1.264   2.585   0.000   3.849
126        1.259   2.562   0.000   3.821
127        1.255   2.567   0.000   3.823
128        1.268   2.577   0.000   3.844
129        1.266   2.574   0.000   3.841
130        1.264   2.583   0.000   3.846
131        1.266   2.579   0.000   3.845
132        1.263   2.584   0.000   3.847
133        1.264   2.582   0.000   3.846
134        1.265   2.574   0.000   3.840
135        1.262   2.584   0.000   3.846
136        1.267   2.576   0.000   3.843
137        1.262   2.582   0.000   3.844
138        1.266   2.581   0.000   3.848
139        1.264   2.586   0.000   3.850
140        1.266   2.570   0.000   3.836
141        1.268   2.580   0.000   3.848
142        1.262   2.581   0.000   3.843
143        1.265   2.572   0.000   3.837
144        1.264   2.586   0.000   3.850
145        1.265   2.574   0.000   3.839
146        1.264   2.583   0.000   3.847
147        1.268   2.577   0.000   3.845
148        1.263   2.585   0.000   3.847
149        1.264   2.584   0.000   3.847
150        1.266   2.576   0.000   3.842
151        1.263   2.585   0.000   3.848
152        1.266   2.578   0.000   3.844
153        1.268   2.573   0.000   3.840
154        1.263   2.583   0.000   3.845
155        1.266   2.576   0.000   3.842
156        1.266   2.580   0.000   3.846
157        1.265   2.580   0.000   3.845
158        1.266   2.578   0.000   3.845
159        1.264   2.581   0.000   3.845
160        1.266   2.572   0.000   3.837
161        1.280   2.560   0.000   3.840
162        1.279   2.567   0.000   3.845
163        1.279   2.565   0.000   3.844
164        1.278   2.565   0.000   3.843
165        1.279   2.566   0.000   3.845
166        1.279   2.561   0.000   3.840
167        1.279   2.565   0.000   3.844
168        1.280   2.563   0.000   3.843
169        1.281   2.564   0.000   3.844
170        1.279   2.568   0.000   3.847
171        1.279   2.565   0.000   3.844
172        1.277   2.570   0.000   3.848
173        1.279   2.569   0.000   3.847
174        1.279   2.565   0.000   3.845
175        1.276   2.571   0.000   3.847
176        1.280   2.564   0.000   3.845
177        1.280   2.560   0.000   3.840
178        1.279   2.566   0.000   3.845
179        1.279   2.565   0.000   3.844
180        1.279   2.565   0.000   3.844
181        1.279   2.567   0.000   3.846
182        1.279   2.561   0.000   3.840
183        1.279   2.565   0.000   3.844
184        1.280   2.564   0.000   3.844
185        1.279   2.564   0.000   3.843
186        1.279   2.566   0.000   3.845
187        1.279   2.568   0.000   3.847
188        1.280   2.559   0.000   3.839
189        1.280   2.565   0.000   3.846
190        1.279   2.564   0.000   3.842
191        1.279   2.560   0.000   3.839
192        1.279   2.568   0.000   3.847
193        1.279   2.561   0.000   3.840
194        1.279   2.567   0.000   3.846
195        1.280   2.565   0.000   3.845
196        1.279   2.566   0.000   3.845
197        1.279   2.566   0.000   3.845
198        1.280   2.561   0.000   3.841
199        1.279   2.566   0.000   3.844
200        1.279   2.565   0.000   3.844
201        1.279   2.563   0.000   3.843
202        1.279   2.565   0.000   3.844
203        1.280   2.561   0.000   3.841
204        1.279   2.566   0.000   3.845
205        1.279   2.564   0.000   3.843
206        1.279   2.565   0.000   3.844
207        1.279   2.566   0.000   3.845
208        1.279   2.559   0.000   3.837
209        1.591   3.626   0.000   5.216
210        1.593   3.622   0.000   5.215
211        1.591   3.626   0.000   5.217
212        1.578   3.404   0.000   4.983
------------------------------------------------
tot      208.888 410.254   9.571 628.713
 


 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       -0.009   0.025   0.759   0.776
 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       -0.008   0.006   0.000  -0.002
 41       -0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44        0.000   0.002   0.000   0.002
 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   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.002   0.000   0.002
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000   0.000   0.000   0.000
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.003   0.005   0.000   0.007
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.003   0.005   0.000   0.008
 77        0.000   0.000   0.000   0.000
 78        0.002   0.005   0.000   0.007
 79        0.003   0.004   0.000   0.007
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.001   0.000   0.001
101        0.000   0.000   0.000   0.000
102        0.000   0.001   0.000   0.001
103        0.000   0.001   0.000   0.001
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.000   0.000   0.000
108       -0.000   0.000   0.000   0.000
109        0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.021   0.067   0.000   0.088
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.023   0.088   0.000   0.111
125        0.000   0.000   0.000   0.000
126        0.019   0.065   0.000   0.084
127        0.024   0.088   0.000   0.111
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000  -0.000   0.000  -0.000
137        0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.001   0.007   0.000   0.008
154       -0.000   0.000   0.000   0.000
155       -0.000  -0.000   0.000  -0.000
156        0.001   0.007   0.000   0.008
157        0.001   0.009   0.000   0.010
158       -0.000  -0.000   0.000  -0.000
159       -0.000   0.000   0.000   0.000
160        0.001   0.006   0.000   0.007
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000  -0.000   0.000  -0.000
165        0.000   0.000   0.000   0.000
166        0.000  -0.000   0.000  -0.000
167        0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.005   0.003   0.000   0.007
170        0.000  -0.000   0.000  -0.000
171        0.000   0.000   0.000   0.000
172        0.004   0.001   0.000   0.005
173        0.000  -0.000   0.000   0.000
174        0.004   0.001   0.000   0.005
175        0.004   0.002   0.000   0.005
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178        0.000   0.000   0.000   0.000
179       -0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181        0.000   0.000   0.000   0.000
182       -0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187        0.000   0.000   0.000   0.000
188        0.000   0.000   0.000   0.000
189       -0.000  -0.000   0.000  -0.000
190        0.000   0.000   0.000   0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194        0.000   0.000   0.000   0.000
195       -0.000   0.000   0.000   0.000
196        0.000   0.000   0.000   0.000
197        0.000   0.000   0.000   0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.012   0.000   0.013
202        0.000   0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.001   0.019   0.000   0.020
205        0.001   0.020   0.000   0.021
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.009   0.000   0.009
209       -0.000  -0.000   0.000  -0.000
210        0.001   0.014   0.000   0.016
211        0.000   0.000   0.000   0.000
212        0.006   0.435   0.000   0.442
------------------------------------------------
tot        0.112   0.917   0.760   1.788
 

 total amount of memory used by VASP on root node   187774. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41214. 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):      252.810
                            User time (sec):      248.648
                          System time (sec):        4.163
                         Elapsed time (sec):      255.674
  
                   Maximum memory used (kb):      470180.
                   Average memory used (kb):           0.
  
                          Minor page faults:       109442
                          Major page faults:            8
                 Voluntary context switches:         7175
