 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.25  15:16:24
 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 Cr_pv 02Aug2007               
 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 Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     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=           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
  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
    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 Cr_pv 02Aug2007               :
 energy of atom  3       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (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 Cr  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 Cr  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.983  0.978  0.366- 209 2.73
   2  0.363  0.004  0.977- 210 2.72
   3  0.980  0.364  0.983- 211 2.72
   4  0.863  1.000  0.504- 119 2.11 116 2.12 113 2.16 118 2.18 209 2.59   9 3.65
   5  0.138  0.001  0.504- 117 2.12 114 2.12 120 2.14 115 2.15 209 2.60  10 3.65
   6  0.502  0.136  0.003- 122 2.11 125 2.11 128 2.15 123 2.15 210 2.64  13 3.64  14 3.64
   7  0.001  0.502  0.865- 135 2.11 132 2.11 129 2.17 134 2.18 211 2.59  11 3.65
   8  0.002  0.502  0.140- 130 2.11 133 2.12 131 2.15 136 2.15 211 2.60  12 3.65
   9  0.000  0.863  0.504- 142 2.12 137 2.12 140 2.18 143 2.20 209 2.58   4 3.65
  10  0.001  0.137  0.504- 139 2.11 144 2.11 138 2.14 141 2.14 209 2.60   5 3.65
  11  0.864  0.501  0.002- 148 2.11 151 2.11 150 2.16 145 2.18 211 2.58   7 3.65
  12  0.138  0.502  0.003- 149 2.11 146 2.12 152 2.14 147 2.15 211 2.60   8 3.65
  13  0.502  1.000  0.139- 156 2.10 159 2.12 153 2.13 158 2.14 210 2.57   6 3.64
  14  0.502  0.000  0.867- 157 2.10 154 2.11 160 2.16 155 2.17 210 2.56   6 3.64
  15  0.501  0.860  0.002- 212 1.81 124 2.06 127 2.06 126 2.09 121 2.09 210 2.60
  16  0.891  0.730  0.271-  41 1.09
  17  0.106  0.268  0.735-  42 1.09
  18  0.104  0.265  0.267-  43 1.09
  19  0.890  0.731  0.733-  44 1.09
  20  0.112  0.728  0.730-  45 1.09
  21  0.898  0.265  0.267-  46 1.09
  22  0.890  0.271  0.730-  47 1.09
  23  0.106  0.736  0.268-  48 1.09
  24  0.269  0.894  0.736-  49 1.09
  25  0.734  0.106  0.269-  50 1.09
  26  0.265  0.103  0.267-  51 1.09
  27  0.728  0.891  0.734-  52 1.09
  28  0.728  0.110  0.730-  53 1.09
  29  0.266  0.899  0.264-  54 1.09
  30  0.730  0.893  0.267-  55 1.09
  31  0.270  0.109  0.733-  56 1.09
  32  0.729  0.270  0.893-  57 1.09
  33  0.268  0.734  0.107-  58 1.09
  34  0.265  0.264  0.105-  59 1.09
  35  0.729  0.729  0.895-  60 1.09
  36  0.730  0.729  0.108-  61 1.09
  37  0.267  0.268  0.897-  62 1.09
  38  0.270  0.730  0.896-  63 1.09
  39  0.734  0.267  0.108-  64 1.09
  40  0.552  0.747  0.994- 212 0.98
  41  0.844  0.754  0.247-  16 1.09 109 1.40  89 1.40
  42  0.154  0.246  0.758-  17 1.09 110 1.40  90 1.40
  43  0.151  0.241  0.243-  18 1.09  91 1.40 107 1.40
  44  0.843  0.754  0.757-  19 1.09 108 1.40  92 1.40
  45  0.158  0.753  0.755-  20 1.09 111 1.40  93 1.40
  46  0.850  0.242  0.244-  21 1.09  94 1.40 112 1.40
  47  0.843  0.248  0.753-  22 1.09 105 1.40  95 1.40
  48  0.153  0.760  0.244-  23 1.09 106 1.40  96 1.40
  49  0.246  0.846  0.758-  24 1.09  93 1.40  97 1.40
  50  0.758  0.153  0.245-  25 1.09  94 1.40  98 1.40
  51  0.242  0.150  0.243-  26 1.09  91 1.40  99 1.40
  52  0.752  0.844  0.757-  27 1.09  92 1.40 100 1.40
  53  0.752  0.157  0.753-  28 1.09  95 1.40 101 1.40
  54  0.243  0.852  0.242-  29 1.09  96 1.40 102 1.40
  55  0.753  0.845  0.245-  30 1.09  89 1.40 103 1.40
  56  0.246  0.156  0.757-  31 1.09 104 1.40  90 1.40
  57  0.752  0.247  0.845-  32 1.09 101 1.40 105 1.40
  58  0.244  0.759  0.153-  33 1.09 102 1.40 106 1.40
  59  0.241  0.241  0.152-  34 1.09  99 1.40 107 1.40
  60  0.752  0.753  0.848-  35 1.09 100 1.40 108 1.40
  61  0.753  0.753  0.155-  36 1.09 103 1.40 109 1.40
  62  0.245  0.246  0.850-  37 1.09 104 1.40 110 1.40
  63  0.247  0.754  0.848-  38 1.09  97 1.40 111 1.40
  64  0.758  0.244  0.155-  39 1.09 112 1.40  98 1.40
  65  0.846  0.847  0.339- 161 1.36 188 1.36  89 1.46
  66  0.154  0.154  0.664- 187 1.35 162 1.35  90 1.46
  67  0.150  0.149  0.337- 186 1.35 163 1.35  91 1.46
  68  0.845  0.847  0.664- 164 1.35 185 1.35  92 1.46
  69  0.156  0.846  0.663- 165 1.35 190 1.35  93 1.46
  70  0.853  0.149  0.336- 166 1.35 189 1.36  94 1.46
  71  0.844  0.155  0.660- 167 1.35 192 1.35  95 1.46
  72  0.150  0.854  0.335- 191 1.35 168 1.36  96 1.46
  73  0.337  0.849  0.854- 208 1.35 169 1.36  97 1.47
  74  0.663  0.153  0.155- 170 1.35 207 1.35  98 1.46
  75  0.334  0.148  0.150- 171 1.35 206 1.36  99 1.46
  76  0.659  0.845  0.851- 172 1.35 205 1.35 100 1.46
  77  0.660  0.154  0.847- 173 1.35 202 1.35 101 1.46
  78  0.336  0.852  0.149- 174 1.35 201 1.35 102 1.46
  79  0.661  0.847  0.151- 175 1.35 204 1.35 103 1.46
  80  0.338  0.153  0.851- 203 1.35 176 1.36 104 1.46
  81  0.846  0.339  0.847- 198 1.35 177 1.36 105 1.46
  82  0.153  0.664  0.154- 197 1.35 178 1.35 106 1.46
  83  0.150  0.334  0.151- 200 1.35 179 1.35 107 1.46
  84  0.846  0.661  0.849- 199 1.35 180 1.35 108 1.46
  85  0.845  0.659  0.156- 196 1.35 181 1.35 109 1.46
  86  0.150  0.336  0.854- 182 1.35 195 1.36 110 1.46
  87  0.156  0.659  0.847- 183 1.35 194 1.35 111 1.46
  88  0.853  0.334  0.151- 193 1.35 184 1.36 112 1.46
  89  0.814  0.815  0.276-  41 1.40  55 1.40  65 1.46
  90  0.185  0.186  0.727-  56 1.40  42 1.40  66 1.46
  91  0.181  0.181  0.273-  51 1.40  43 1.40  67 1.46
  92  0.812  0.814  0.727-  44 1.40  52 1.40  68 1.46
  93  0.187  0.814  0.726-  45 1.40  49 1.40  69 1.46
  94  0.820  0.182  0.275-  50 1.40  46 1.40  70 1.46
  95  0.812  0.188  0.723-  53 1.40  47 1.40  71 1.46
  96  0.182  0.821  0.273-  48 1.40  54 1.40  72 1.46
  97  0.276  0.816  0.819-  63 1.40  49 1.40  73 1.47
  98  0.727  0.184  0.185-  50 1.40  64 1.40  74 1.46
  99  0.272  0.180  0.182-  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  0.722  0.187  0.814-  53 1.40  57 1.40  77 1.46
 102  0.273  0.820  0.182-  58 1.40  54 1.40  78 1.46
 103  0.723  0.814  0.184-  61 1.40  55 1.40  79 1.46
 104  0.276  0.186  0.818-  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  0.184  0.728  0.184-  48 1.40  58 1.40  82 1.46
 107  0.181  0.271  0.182-  43 1.40  59 1.40  83 1.46
 108  0.813  0.723  0.817-  44 1.40  60 1.40  84 1.46
 109  0.813  0.723  0.187-  41 1.40  61 1.40  85 1.46
 110  0.184  0.275  0.820-  42 1.40  62 1.40  86 1.46
 111  0.188  0.722  0.816-  45 1.40  63 1.40  87 1.46
 112  0.820  0.273  0.184-  46 1.40  64 1.40  88 1.46
 113  0.867  0.918  0.424- 161 1.33 140 1.36   4 2.16
 114  0.135  0.084  0.579- 162 1.32 139 1.35   5 2.12
 115  0.131  0.080  0.423- 163 1.32 138 1.35   5 2.15
 116  0.866  0.917  0.579- 164 1.32 137 1.35   4 2.12
 117  0.136  0.916  0.577- 165 1.32 142 1.35   5 2.12
 118  0.877  0.075  0.417- 166 1.33 141 1.35   4 2.18
 119  0.863  0.086  0.574- 167 1.32 144 1.35   4 2.11
 120  0.132  0.922  0.423- 168 1.32 143 1.35   5 2.14
 121  0.423  0.867  0.924- 169 1.32 160 1.36  15 2.09
 122  0.576  0.135  0.087- 170 1.32 159 1.35   6 2.11
 123  0.419  0.125  0.080- 171 1.33 158 1.35   6 2.15
 124  0.575  0.866  0.922- 172 1.32 157 1.35  15 2.06
 125  0.576  0.133  0.919- 173 1.32 154 1.35   6 2.11
 126  0.423  0.869  0.080- 174 1.32 153 1.35  15 2.09
 127  0.576  0.867  0.081- 175 1.32 156 1.35  15 2.06
 128  0.422  0.133  0.922- 176 1.32 155 1.35   6 2.15
 129  0.918  0.423  0.869- 177 1.33 150 1.36   7 2.17
 130  0.084  0.577  0.137- 178 1.32 149 1.35   8 2.11
 131  0.081  0.422  0.133- 179 1.32 152 1.35   8 2.15
 132  0.917  0.577  0.869- 180 1.32 151 1.35   7 2.11
 133  0.916  0.574  0.138- 181 1.32 148 1.35   8 2.12
 134  0.076  0.416  0.880- 182 1.33 147 1.35   7 2.18
 135  0.087  0.573  0.865- 183 1.32 146 1.35   7 2.11
 136  0.923  0.420  0.134- 184 1.32 145 1.35   8 2.15
 137  0.916  0.866  0.579- 185 1.32 116 1.35   9 2.12
 138  0.081  0.130  0.423- 186 1.32 115 1.35  10 2.14
 139  0.084  0.134  0.579- 187 1.32 114 1.35  10 2.11
 140  0.918  0.867  0.423- 188 1.33 113 1.36   9 2.18
 141  0.923  0.130  0.422- 189 1.32 118 1.35  10 2.14
 142  0.087  0.864  0.576- 190 1.32 117 1.35   9 2.12
 143  0.076  0.877  0.418- 191 1.33 120 1.35   9 2.20
 144  0.915  0.135  0.576- 192 1.32 119 1.35  10 2.11
 145  0.879  0.415  0.078- 193 1.33 136 1.35  11 2.18
 146  0.136  0.574  0.918- 194 1.32 135 1.35  12 2.12
 147  0.131  0.421  0.924- 195 1.32 134 1.35  12 2.15
 148  0.864  0.572  0.089- 196 1.32 133 1.35  11 2.11
 149  0.135  0.577  0.086- 197 1.32 130 1.35  12 2.11
 150  0.868  0.422  0.920- 198 1.33 129 1.36  11 2.16
 151  0.867  0.576  0.920- 199 1.32 132 1.35  11 2.11
 152  0.132  0.422  0.083- 200 1.32 131 1.35  12 2.14
 153  0.423  0.920  0.130- 201 1.32 126 1.35  13 2.13
 154  0.575  0.084  0.867- 202 1.32 125 1.35  14 2.11
 155  0.420  0.080  0.874- 203 1.33 128 1.35  14 2.17
 156  0.577  0.917  0.132- 204 1.32 127 1.35  13 2.10
 157  0.574  0.916  0.871- 205 1.32 124 1.35  14 2.10
 158  0.422  0.079  0.134- 206 1.32 123 1.35  13 2.14
 159  0.577  0.084  0.137- 207 1.32 122 1.35  13 2.12
 160  0.419  0.922  0.879- 208 1.33 121 1.36  14 2.16
 161  0.822  0.906  0.371- 113 1.33  65 1.36
 162  0.179  0.096  0.632- 114 1.32  66 1.35
 163  0.175  0.090  0.369- 115 1.32  67 1.35
 164  0.821  0.906  0.632- 116 1.32  68 1.35
 165  0.179  0.905  0.631- 117 1.32  69 1.35
 166  0.833  0.085  0.363- 118 1.33  70 1.35
 167  0.818  0.098  0.626- 119 1.32  71 1.35
 168  0.178  0.909  0.372- 120 1.32  72 1.36
 169  0.373  0.821  0.910- 121 1.32  73 1.36
 170  0.629  0.179  0.097- 122 1.32  74 1.35
 171  0.364  0.168  0.089- 123 1.33  75 1.35
 172  0.627  0.821  0.910- 124 1.32  76 1.35
 173  0.629  0.178  0.907- 125 1.32  77 1.35
 174  0.369  0.826  0.091- 126 1.32  78 1.35
 175  0.629  0.822  0.092- 127 1.32  79 1.35
 176  0.371  0.179  0.909- 128 1.32  80 1.36
 177  0.905  0.371  0.823- 129 1.33  81 1.36
 178  0.095  0.631  0.180- 130 1.32  82 1.35
 179  0.091  0.367  0.176- 131 1.32  83 1.35
 180  0.905  0.630  0.824- 132 1.32  84 1.35
 181  0.905  0.629  0.180- 133 1.32  85 1.35
 182  0.087  0.363  0.835- 134 1.33  86 1.35
 183  0.099  0.625  0.821- 135 1.32  87 1.35
 184  0.908  0.371  0.180- 136 1.32  88 1.36
 185  0.904  0.822  0.632- 137 1.32  68 1.35
 186  0.091  0.174  0.370- 138 1.32  67 1.35
 187  0.095  0.179  0.632- 139 1.32  66 1.35
 188  0.906  0.823  0.370- 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  0.086  0.834  0.363- 143 1.33  72 1.35
 192  0.904  0.179  0.629- 144 1.32  71 1.35
 193  0.835  0.361  0.088- 145 1.33  88 1.35
 194  0.180  0.628  0.907- 146 1.32  87 1.35
 195  0.178  0.371  0.909- 147 1.32  86 1.36
 196  0.819  0.625  0.099- 148 1.32  85 1.35
 197  0.178  0.631  0.096- 149 1.32  82 1.35
 198  0.822  0.370  0.907- 150 1.33  81 1.35
 199  0.822  0.629  0.908- 151 1.32  84 1.35
 200  0.175  0.367  0.093- 152 1.32  83 1.35
 201  0.369  0.911  0.173- 153 1.32  78 1.35
 202  0.627  0.096  0.822- 154 1.32  77 1.35
 203  0.367  0.092  0.829- 155 1.33  80 1.35
 204  0.629  0.906  0.176- 156 1.32  79 1.35
 205  0.626  0.904  0.826- 157 1.32  76 1.35
 206  0.369  0.092  0.179- 158 1.32  75 1.36
 207  0.631  0.094  0.180- 159 1.32  74 1.35
 208  0.365  0.912  0.834- 160 1.33  73 1.35
 209  0.000  0.999  0.508-   9 2.58   4 2.59  10 2.60   5 2.60   1 2.73
 210  0.504  0.997  0.002-  14 2.56  13 2.57  15 2.60   6 2.64   2 2.72
 211  0.001  0.506  0.002-  11 2.58   7 2.59  12 2.60   8 2.60   3 2.72
 212  0.504  0.764  0.002-  40 0.98  15 1.81
 

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=  17974
   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  12.33, 12.65, 12.33 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.65, 25.30, 24.66 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   140 NGY =  141 NGZ =  140
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Cr  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.  35.10 35.19 35.09*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=  -0.815E-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 52.00  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 12.00  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 =     875.0000    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.               =      31.81       214.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828759  1.566128  9.345047  0.686842
  Thomas-Fermi vector in A             =   1.941190
 
 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          112
 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 :     6744.47
      direct lattice vectors                 reciprocal lattice vectors
    18.880300000  0.000000000  0.000000000     0.052965260 -0.000002034 -0.000019412
     0.000726760 18.927399986  0.000000000     0.000000000  0.052833458 -0.000008391
     0.006917426  0.002997286 18.873298494     0.000000000  0.000000000  0.052984909

  length of vectors
    18.880300000 18.927400000 18.873300000     0.052965264  0.052833459  0.052984909


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6744.47
      direct lattice vectors                 reciprocal lattice vectors
    18.880300000  0.000000000  0.000000000     0.052965260 -0.000002034 -0.000019412
     0.000726760 18.927399986  0.000000000     0.000000000  0.052833458 -0.000008391
     0.006917426  0.002997286 18.873298494     0.000000000  0.000000000  0.052984909

  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) 
   0.98298437  0.97801251  0.36565839
   0.36263914  0.00405446  0.97743858
   0.98038882  0.36445542  0.98302636
   0.86318385  0.99956257  0.50358394
   0.13808528  0.00055204  0.50423459
   0.50230667  0.13645409  0.00293166
   0.00053432  0.50234137  0.86545815
   0.00155270  0.50205944  0.14017476
   0.00009394  0.86326005  0.50437553
   0.00101357  0.13678267  0.50365918
   0.86405619  0.50127346  0.00225133
   0.13840948  0.50217200  0.00325009
   0.50225393  0.99998916  0.13854494
   0.50171525  0.00005401  0.86672396
   0.50130244  0.85970359  0.00211993
   0.89062231  0.73019424  0.27076454
   0.10637751  0.26843024  0.73518892
   0.10390733  0.26473262  0.26685902
   0.89047826  0.73111216  0.73321047
   0.11200818  0.72832987  0.73043459
   0.89818221  0.26465860  0.26715521
   0.89006083  0.27085722  0.72970128
   0.10611912  0.73600741  0.26804747
   0.26895285  0.89378702  0.73582739
   0.73422475  0.10579077  0.26883165
   0.26508794  0.10317479  0.26674299
   0.72797059  0.89133158  0.73423837
   0.72814682  0.11017002  0.72996620
   0.26554238  0.89948903  0.26404658
   0.73025701  0.89285156  0.26738781
   0.26988703  0.10949006  0.73325762
   0.72938774  0.27024181  0.89255622
   0.26785267  0.73406333  0.10665650
   0.26508654  0.26411319  0.10475169
   0.72933573  0.72938369  0.89520441
   0.73013888  0.72930226  0.10826459
   0.26749826  0.26831421  0.89737997
   0.26989422  0.73039433  0.89560338
   0.73422190  0.26742166  0.10782694
   0.55197750  0.74706566  0.99406100
   0.84363619  0.75358950  0.24690703
   0.15399204  0.24558085  0.75833008
   0.15084203  0.24101573  0.24316629
   0.84294309  0.75390504  0.75660013
   0.15823798  0.75251683  0.75499892
   0.85021494  0.24213032  0.24442892
   0.84268101  0.24777691  0.75312908
   0.15294936  0.75962460  0.24402836
   0.24643360  0.84573884  0.75823736
   0.75799176  0.15271271  0.24535298
   0.24152261  0.15010204  0.24309264
   0.75152086  0.84402087  0.75712468
   0.75152911  0.15735612  0.75325201
   0.24263223  0.85161172  0.24168907
   0.75347431  0.84512535  0.24501493
   0.24608660  0.15616252  0.75718084
   0.75229082  0.24740524  0.84479827
   0.24389918  0.75851998  0.15309460
   0.24149852  0.24061809  0.15187276
   0.75219930  0.75292375  0.84777179
   0.75333060  0.75309362  0.15540686
   0.24473101  0.24553788  0.84954201
   0.24695505  0.75375899  0.84812785
   0.75798492  0.24369783  0.15471381
   0.84605495  0.84696972  0.33873358
   0.15378114  0.15420288  0.66410225
   0.14952797  0.14886254  0.33667300
   0.84502687  0.84673064  0.66410543
   0.15566391  0.84563985  0.66269656
   0.85279084  0.14853348  0.33613891
   0.84402533  0.15549372  0.66001446
   0.14951312  0.85393272  0.33493033
   0.33720217  0.84868505  0.85365841
   0.66314778  0.15285123  0.15467355
   0.33428929  0.14766577  0.15044429
   0.65890596  0.84520065  0.85053919
   0.65978972  0.15447610  0.84712007
   0.33616208  0.85159048  0.14892627
   0.66120544  0.84654078  0.15146213
   0.33760066  0.15313245  0.85103248
   0.84585013  0.33921940  0.84704113
   0.15270953  0.66427921  0.15403773
   0.14968258  0.33443512  0.15106368
   0.84594126  0.66114704  0.84926278
   0.84523461  0.65941719  0.15581484
   0.15008934  0.33591892  0.85351058
   0.15617131  0.65910431  0.84710736
   0.85301453  0.33427129  0.15134503
   0.81357646  0.81467567  0.27616953
   0.18527858  0.18609744  0.72710131
   0.18109336  0.18054357  0.27347896
   0.81232620  0.81434441  0.72654920
   0.18749948  0.81411097  0.72597591
   0.81954353  0.18185312  0.27468754
   0.81195979  0.18761763  0.72269985
   0.18236503  0.82127247  0.27273558
   0.27608617  0.81552217  0.81931200
   0.72707391  0.18375129  0.18545725
   0.27157929  0.18007565  0.18223100
   0.72146164  0.81327013  0.81774842
   0.72176560  0.18718415  0.81431712
   0.27330481  0.82019481  0.18172658
   0.72340810  0.81429129  0.18449663
   0.27562719  0.18588064  0.81835192
   0.81275597  0.27757271  0.81413803
   0.18372728  0.72824887  0.18426085
   0.18112800  0.27111347  0.18243764
   0.81297710  0.72329272  0.81718148
   0.81340783  0.72276280  0.18660066
   0.18365814  0.27511563  0.81956633
   0.18787362  0.72241323  0.81600469
   0.81954988  0.27276530  0.18420415
   0.86669708  0.91759933  0.42389093
   0.13487311  0.08404932  0.57884264
   0.13131271  0.07993074  0.42335525
   0.86582936  0.91698091  0.57905776
   0.13572351  0.91575121  0.57737549
   0.87747700  0.07473922  0.41731603
   0.86332454  0.08614968  0.57405811
   0.13179647  0.92201905  0.42256630
   0.42285654  0.86670755  0.92402290
   0.57555970  0.13490490  0.08705844
   0.41862728  0.12515250  0.07957168
   0.57468131  0.86615847  0.92157977
   0.57626872  0.13320401  0.91896867
   0.42297183  0.86881189  0.08001145
   0.57633551  0.86698153  0.08132442
   0.42233307  0.13289392  0.92206246
   0.91820018  0.42256870  0.86854452
   0.08431662  0.57727261  0.13695751
   0.08127741  0.42153072  0.13326446
   0.91728095  0.57695750  0.86899807
   0.91580380  0.57429110  0.13764102
   0.07577703  0.41612338  0.87959929
   0.08728026  0.57261833  0.86539033
   0.92271038  0.42047449  0.13382133
   0.91620699  0.86638966  0.57933858
   0.08076916  0.13020810  0.42347447
   0.08407385  0.13413441  0.57867150
   0.91772964  0.86717885  0.42339128
   0.92268270  0.12985328  0.42204228
   0.08673691  0.86379820  0.57585377
   0.07635175  0.87706491  0.41759049
   0.91541227  0.13493897  0.57589403
   0.87879387  0.41512345  0.07753865
   0.13617133  0.57426217  0.91756192
   0.13136388  0.42081740  0.92442241
   0.86392389  0.57186643  0.08851023
   0.13457227  0.57714804  0.08612273
   0.86779030  0.42217015  0.91970357
   0.86680561  0.57638417  0.91958859
   0.13181892  0.42164015  0.08281435
   0.42275041  0.92047992  0.12959632
   0.57509356  0.08395291  0.86737355
   0.41980989  0.07996664  0.87390553
   0.57655446  0.91742631  0.13186195
   0.57410065  0.91602813  0.87052669
   0.42164874  0.07917031  0.13411116
   0.57666733  0.08384140  0.13689446
   0.41862000  0.92232616  0.87873140
   0.82165819  0.90596527  0.37130182
   0.17907764  0.09556495  0.63189325
   0.17483566  0.09040719  0.36929740
   0.82080967  0.90570691  0.63159018
   0.17928294  0.90539420  0.63119915
   0.83328147  0.08543386  0.36340230
   0.81812399  0.09799406  0.62629434
   0.17784722  0.90866924  0.37164410
   0.37260381  0.82062797  0.90957709
   0.62927539  0.17864941  0.09714041
   0.36395736  0.16846816  0.08866495
   0.62702537  0.82124972  0.91015993
   0.62883927  0.17787442  0.90735809
   0.36905409  0.82554381  0.09079759
   0.62880849  0.82213843  0.09245125
   0.37140581  0.17896996  0.90883319
   0.90548871  0.37094127  0.82283603
   0.09465347  0.63138996  0.18002577
   0.09125451  0.36724120  0.17644981
   0.90527849  0.62954652  0.82445048
   0.90509664  0.62861141  0.18026844
   0.08650878  0.36282257  0.83477883
   0.09880287  0.62531409  0.82077333
   0.90772779  0.37064095  0.18034950
   0.90423299  0.82194097  0.63209248
   0.09095922  0.17381164  0.36954007
   0.09486455  0.17858115  0.63160025
   0.90581613  0.82275062  0.37033484
   0.90840817  0.17637737  0.37196307
   0.09821373  0.81942661  0.62882225
   0.08644332  0.83408726  0.36257308
   0.90435838  0.17881294  0.62919897
   0.83477923  0.36098765  0.08752153
   0.17971689  0.62786759  0.90711859
   0.17820163  0.37135025  0.90926925
   0.81925934  0.62471304  0.09886666
   0.17789171  0.63112593  0.09577870
   0.82227321  0.37029707  0.90726642
   0.82165009  0.62857591  0.90828956
   0.17508098  0.36744043  0.09273684
   0.36878018  0.91058260  0.17314885
   0.62692250  0.09617045  0.82187329
   0.36679598  0.09161136  0.82911156
   0.62913789  0.90551378  0.17634331
   0.62628786  0.90384393  0.82552501
   0.36947641  0.09208258  0.17891467
   0.63102325  0.09402196  0.17975024
   0.36493467  0.91175700  0.83430408
   0.00027237  0.99945574  0.50758748
   0.50413078  0.99684444  0.00219199
   0.00074501  0.50553023  0.00240763
   0.50360549  0.76421034  0.00172307
 
 position of ions in cartesian coordinates  (Angst):
  18.56228000 18.51233000  6.90118000
   6.85350000  0.07967000 18.44749000
  18.51710000  6.90114000 18.55295000
  16.30138000 18.92063000  9.50429000
   2.61058000  0.01196000  9.51657000
   9.48382000  2.58273000  0.05533000
   0.01644000  9.51061000 16.33405000
   0.03065000  9.50310000  2.64556000
   0.00589000 16.34078000  9.51923000
   0.02272000  2.59045000  9.50571000
  16.31402000  9.48781000  0.04249000
   2.61360000  9.50482000  0.06134000
   9.48439000 18.92761000  2.61480000
   9.47853000  0.00362000 16.35794000
   9.46538000 16.27196000  0.04001000
  16.81762000 13.82149000  5.11022000
   2.01372000  5.08289000 13.87544000
   1.96384000  5.01150000  5.03651000
  16.81810000 13.84025000 13.83810000
   2.12033000 13.78758000 13.78571000
  16.95999000  5.01010000  5.04210000
  16.80986000  5.12881000 13.77187000
   2.00595000 13.93151000  5.05894000
   5.08365000 16.91927000 13.88749000
  13.86432000  2.00315000  5.07374000
   5.00686000  1.95363000  5.03432000
  13.75003000 16.87279000 13.85750000
  13.75276000  2.08742000 13.77687000
   5.01600000 17.02578000  4.98343000
  13.78997000 16.90016000  5.04649000
   5.10070000  2.07456000 13.83899000
  13.77743000  5.11765000 16.84548000
   5.05841000 13.89423000  2.01296000
   5.00583000  4.99929000  1.97701000
  13.77680000 13.80802000 16.89546000
  13.78652000 13.80412000  2.04331000
   5.05685000  5.08118000 16.93652000
   5.10241000 13.82715000 16.90299000
  13.86327000  5.06192000  2.03505000
  10.42892000 14.14299000 18.76121000
  15.93036000 14.26423000  4.65995000
   2.91284000  4.65048000 14.31219000
   2.84980000  4.56253000  4.58935000
  15.92080000 14.27173000 14.27954000
   2.99335000 14.24545000 14.24932000
  16.05418000  4.58363000  4.61318000
  15.91546000  4.69203000 14.21403000
   2.88997000 14.37845000  4.60562000
   4.65860000 16.00991000 14.31044000
  14.31292000  2.89119000  4.63062000
   4.56181000  2.84177000  4.58796000
  14.19479000 15.97739000 14.28944000
  14.19442000  2.98060000 14.21635000
   4.58326000 16.11952000  4.56147000
  14.22813000 15.99676000  4.62424000
   4.65154000  2.95802000 14.29050000
  14.20950000  4.68527000 15.94413000
   4.60650000 14.35727000  2.88940000
   4.56079000  4.55473000  2.86634000
  14.20816000 14.25343000 16.00025000
  14.22473000 14.25457000  2.93304000
   4.62665000  4.64994000 16.03366000
   4.66900000 14.26924000 16.00697000
  14.31223000  4.61303000  2.91996000
  15.97673000 16.03195000  6.39302000
   2.90814000  2.92065000 12.53380000
   2.82557000  2.81859000  6.35413000
  15.95957000 16.02840000 12.53386000
   2.94418000 16.00775000 12.50727000
  16.10338000  2.81236000  6.34405000
  15.94013000  2.94507000 12.45665000
   2.82579000 16.16373000  6.32124000
   6.37300000 16.06596000 16.11135000
  12.52161000  2.89354000  2.91920000
   6.31263000  2.79538000  2.83938000
  12.44684000 16.00000000 16.05248000
  12.46300000  2.92637000 15.98795000
   6.34849000 16.11884000  2.81073000
  12.48542000 16.02327000  2.85859000
   6.38000000  2.90095000 16.06179000
  15.97601000  6.42308000 15.98646000
   2.88475000 12.57354000  2.90720000
   2.82734000  6.33044000  2.85107000
  15.97798000 12.51634000 16.02839000
  15.95984000 12.48152000  2.94074000
   2.83988000  6.36063000 16.10856000
   2.95490000 12.47767000 15.98771000
  16.10646000  6.32734000  2.85638000
  15.36307000 15.42052000  5.21223000
   3.50328000  3.52452000 13.72280000
   3.42112000  3.41804000  5.16145000
  15.34258000 15.41560000 13.71238000
   3.54566000 15.41118000 13.70156000
  15.47526000  3.44283000  5.18426000
  15.33518000  3.55328000 13.63973000
   3.44559000 15.54537000  5.14742000
   5.21885000 15.43817000 15.46312000
  13.72879000  3.47849000  3.50019000
   5.12889000  3.40891000  3.43930000
  13.62766000 15.39554000 15.43361000
  13.63292000  3.54535000 15.36885000
   5.16193000 15.52470000  3.42978000
  13.66003000 15.41297000  3.48206000
   5.20972000  3.52069000 15.44500000
  15.35091000  5.25617000 15.36547000
   3.47063000 13.78441000  3.47761000
   3.42121000  5.13202000  3.44320000
  15.35543000 13.69250000 15.42291000
  15.35920000 13.68058000  3.52177000
   3.47339000  5.20968000 15.46792000
   3.55328000 13.67585000 15.40070000
  15.47482000  5.16329000  3.47654000
  16.36710000 17.36904000  8.00022000
   2.55051000  1.59257000 10.92467000
   2.48221000  1.51415000  7.99011000
  16.35179000 17.35780000 10.92873000
   2.56716000 17.33452000 10.89698000
  16.56997000  1.41587000  7.87613000
  16.30386000  1.63231000 10.83437000
   2.49195000 17.45269000  7.97522000
   7.99068000 16.40729000 17.43936000
  10.86744000  2.55366000  1.64308000
   7.90445000  2.36905000  1.50178000
  10.85716000 16.39689000 17.39325000
  10.88658000  2.52396000 17.34397000
   7.98702000 16.44459000  1.51008000
  10.88258000 16.40995000  1.53486000
   7.98025000  2.51810000 17.40236000
  17.34221000  8.00073000 16.39230000
   1.59329000 10.92668000  2.58484000
   1.53577000  7.97888000  2.51514000
  17.32497000 10.92291000 16.40086000
  17.29202000 10.87025000  2.59774000
   1.43708000  7.87877000 16.60094000
   1.65428000 10.84077000 16.33277000
  17.42228000  7.95889000  2.52565000
  17.30290000 16.40024000 10.93403000
   1.52797000  2.46577000  7.99236000
   1.59144000  2.54055000 10.92144000
  17.33057000 16.41471000  7.99079000
  17.42354000  2.45905000  7.96533000
   1.64223000 16.35118000 10.86826000
   1.44507000 16.60181000  7.88131000
  17.28734000  2.55577000 10.86902000
  16.59273000  7.85744000  1.46341000
   2.57772000 10.87204000 17.31742000
   2.48689000  7.96775000 17.44690000
  16.31217000 10.82421000  1.67048000
   2.54178000 10.92417000  1.62542000
  16.39081000  7.99334000 17.35784000
  16.37233000 10.91221000 17.35567000
   2.48966000  7.98080000  1.56298000
   7.98322000 17.42268000  2.44591000
  10.86400000  1.59161000 16.37020000
   7.93224000  1.51618000 16.49348000
  10.88710000 17.36489000  2.48867000
  10.84588000 17.34064000 16.42971000
   7.96184000  1.49889000  2.53112000
  10.88866000  1.58731000  2.58365000
   7.91042000 17.45987000 16.58456000
  15.51638000 17.14868000  7.00769000
   3.38548000  1.81069000 11.92591000
   3.30357000  1.71228000  6.96986000
  15.50216000 17.14457000 11.92019000
   3.38994000 17.13865000 11.91281000
  15.73518000  1.61813000  6.85860000
  15.45083000  1.85665000 11.82024000
   3.36104000 17.19986000  7.01415000
   7.04176000 15.53508000 17.16672000
  11.88171000  3.38166000  1.83336000
   6.87236000  3.18893000  1.67340000
  11.84532000 15.54685000 17.17772000
  11.87908000  3.36942000 17.12484000
   6.96908000 15.62567000  1.71365000
  11.87333000 15.56122000  1.74486000
   7.01867000  3.39016000 17.15268000
  17.10186000  7.02342000 15.52963000
   1.78879000 11.95111000  3.39768000
   1.72440000  6.95145000  3.33019000
  17.09809000 11.91815000 15.56010000
  17.09020000 11.89852000  3.40226000
   1.63935000  6.86979000 15.75503000
   1.87156000 11.83803000 15.49070000
  17.13969000  7.01581000  3.40379000
  17.07716000 15.55910000 11.92967000
   1.72002000  3.29091000  6.97444000
   1.79557000  3.38197000 11.92038000
  17.10524000 15.57364000  6.98944000
  17.15372000  3.33948000  7.02017000
   1.85925000 15.51150000 11.86795000
   1.63519000 15.78819000  6.84295000
  17.07904000  3.38635000 11.87506000
  15.76175000  6.83282000  1.65182000
   3.39984000 11.88662000 17.12032000
   3.37106000  7.03142000 17.16091000
  15.46900000 11.82449000  1.86594000
   3.35977000 11.94586000  1.80766000
  15.53131000  7.01148000 17.12311000
  15.51974000 11.90003000 17.14242000
   3.30649000  6.95497000  1.75025000
   6.96454000 17.23548000  3.26789000
  11.84224000  1.82272000 15.51146000
   6.93102000  1.73645000 15.64807000
  11.88019000 17.13955000  3.32818000
  11.83087000 17.10989000 15.58038000
   6.97713000  1.74342000  3.37671000
  11.91522000  1.78013000  3.39248000
   6.89651000 17.25969000 15.74607000
   0.00938000 18.91862000  9.57985000
   9.51888000 18.86768000  0.04137000
   0.01445000  9.56838000  0.04544000
   9.50879000 14.46452000  0.03252000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   90792

 maximum and minimum number of plane-waves per node :      9082     9077

 maximum number of plane-waves:     90792
 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   187873. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41259. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48417. kBytes
 
     INWAV:  cpu time    6.2155: real time    6.2302
 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          814 (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    0.0132: real time    0.0132


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


    POTLOK:  cpu time    0.8954: real time    0.8976
    SETDIJ:  cpu time    0.0415: real time    0.0415
    TRIAL :  cpu time   11.7901: real time   11.8328
    CORREC:  cpu time    4.4447: real time    4.4596
    CHARGE:  cpu time    1.1917: real time    1.1982
    --------------------------------------------
      LOOP:  cpu time   18.3854: real time   18.4518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583471E+04  (-0.5239293E-08)
 number of electron     875.0000039 magnetization       3.0000006
 augmentation part       43.7818499 magnetization       1.7609061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       543.23769160
  Ewald energy   TEWEN  =     52467.23572026
  -Hartree energ DENC   =    -88987.85299542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2702.79207213
  PAW double counting   =     84868.78829821   -84797.11805322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10543.88276813
  atomic energy  EATOM  =     42163.32952460
  ---------------------------------------------------
  free energy    TOTEN  =     -1583.47050997 eV

  energy without entropy =    -1583.47050997  energy(sigma->0) =    -1583.47050997


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




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


    POTLOK:  cpu time    0.7824: real time    0.7831
    SETDIJ:  cpu time    0.0425: real time    0.0435
    TRIAL :  cpu time   12.0254: real time   12.0749
    CORREC:  cpu time    4.3987: real time    4.4175
    CHARGE:  cpu time    1.1715: real time    1.1785
    --------------------------------------------
      LOOP:  cpu time   18.4214: real time   18.4985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3165042E-08  (-0.1505450E-08)
 number of electron     875.0000039 magnetization       3.0000006
 augmentation part       43.7818484 magnetization       1.7609062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       543.23769160
  Ewald energy   TEWEN  =     52467.23572026
  -Hartree energ DENC   =    -88987.85105055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2702.79200666
  PAW double counting   =     84868.78706358   -84797.11665796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10543.88480816
  atomic energy  EATOM  =     42163.32952460
  ---------------------------------------------------
  free energy    TOTEN  =     -1583.47050996 eV

  energy without entropy =    -1583.47050996  energy(sigma->0) =    -1583.47050996


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


  average scaling for gradient   0.9508


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0025  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9709       2 -54.0503       3 -53.9477       4 -44.2234       5 -44.0949
       6 -44.2328       7 -44.2190       8 -44.0825       9 -44.3113      10 -44.0639
      11 -44.2111      12 -44.0505      13 -44.0564      14 -44.2454      15 -79.3311
      16 -40.0036      17 -40.1298      18 -40.1403      19 -39.7716      20 -39.8774
      21 -40.1525      22 -40.0218      23 -40.0293      24 -39.9888      25 -40.1058
      26 -40.1429      27 -39.8040      28 -39.9402      29 -40.0864      30 -40.0193
      31 -40.1376      32 -40.0273      33 -39.9474      34 -40.1663      35 -39.8150
      36 -39.9313      37 -40.1933      38 -39.9023      39 -40.1176      40 -41.5506
      41 -56.9423      42 -57.0934      43 -57.0921      44 -56.7220      45 -56.8545
      46 -57.0915      47 -56.9575      48 -56.9775      49 -56.9175      50 -57.0632
      51 -57.0915      52 -56.7496      53 -56.9155      54 -57.0191      55 -56.9613
      56 -57.0944      57 -56.9606      58 -56.9479      59 -57.1063      60 -56.7425
      61 -56.9089      62 -57.1279      63 -56.8782      64 -57.0725      65 -58.5906
      66 -58.2383      67 -58.4117      68 -58.0851      69 -58.1666      70 -58.5240
      71 -58.1871      72 -58.5242      73 -58.5302      74 -58.2613      75 -58.5039
      76 -58.2190      77 -58.2135      78 -58.3920      79 -58.2270      80 -58.6641
      81 -58.5845      82 -58.1538      83 -58.4107      84 -58.0707      85 -58.1697
      86 -58.5416      87 -58.1290      88 -58.5478      89 -57.3950      90 -57.4510
      91 -57.4870      92 -57.1326      93 -57.2675      94 -57.4835      95 -57.3110
      96 -57.4221      97 -57.3375      98 -57.4337      99 -57.5069     100 -57.1570
     101 -57.3167     102 -57.3903     103 -57.3149     104 -57.5341     105 -57.3962
     106 -57.3306     107 -57.4938     108 -57.1213     109 -57.2979     110 -57.5143
     111 -57.2442     112 -57.4915     113 -73.5899     114 -73.1957     115 -73.3545
     116 -73.0911     117 -73.1496     118 -73.4762     119 -73.1840     120 -73.4930
     121 -73.7767     122 -73.2416     123 -73.4641     124 -73.5068     125 -73.2119
     126 -73.6054     127 -73.4722     128 -73.6595     129 -73.5898     130 -73.1277
     131 -73.3468     132 -73.0853     133 -73.1541     134 -73.4841     135 -73.1351
     136 -73.5101     137 -73.1002     138 -73.3513     139 -73.1916     140 -73.5964
     141 -73.4842     142 -73.1700     143 -73.4922     144 -73.1702     145 -73.4969
     146 -73.1181     147 -73.4948     148 -73.1664     149 -73.1246     150 -73.5911
     151 -73.0832     152 -73.3440     153 -73.3680     154 -73.2157     155 -73.6538
     156 -73.2117     157 -73.2518     158 -73.4638     159 -73.2283     160 -73.5397
     161 -72.4374     162 -72.0722     163 -72.2314     164 -71.9358     165 -72.0118
     166 -72.3637     167 -72.0325     168 -72.3527     169 -72.3256     170 -72.1006
     171 -72.3442     172 -72.0853     173 -72.0637     174 -72.1884     175 -72.0589
     176 -72.5057     177 -72.4355     178 -71.9974     179 -72.2282     180 -71.9245
     181 -72.0150     182 -72.3816     183 -71.9817     184 -72.3751     185 -71.9326
     186 -72.2337     187 -72.0731     188 -72.4354     189 -72.3535     190 -72.0064
     191 -72.3661     192 -72.0349     193 -72.3917     194 -71.9712     195 -72.3674
     196 -72.0161     197 -71.9865     198 -72.4369     199 -71.9261     200 -72.2276
     201 -72.2465     202 -72.0598     203 -72.5162     204 -72.0698     205 -72.0626
     206 -72.3223     207 -72.0927     208 -72.4174     209 -99.4740     210 -99.5731
     211 -99.4433     212 -77.4172
 
 
 
 E-fermi :  -2.5887     XC(G=0):  -3.8299     alpha+bet : -2.8941


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.0701      1.00000
      2     -46.9741      1.00000
      3     -46.9518      1.00000
      4     -28.2383      1.00000
      5     -28.2335      1.00000
      6     -28.2203      1.00000
      7     -28.1646      1.00000
      8     -28.1540      1.00000
      9     -28.1426      1.00000
     10     -28.1364      1.00000
     11     -28.1315      1.00000
     12     -28.1127      1.00000
     13     -26.7149      1.00000
     14     -26.6288      1.00000
     15     -26.6158      1.00000
     16     -26.5960      1.00000
     17     -26.5634      1.00000
     18     -26.5583      1.00000
     19     -26.5484      1.00000
     20     -26.5373      1.00000
     21     -26.5324      1.00000
     22     -26.4604      1.00000
     23     -26.4392      1.00000
     24     -26.4259      1.00000
     25     -26.3358      1.00000
     26     -26.3122      1.00000
     27     -26.2957      1.00000
     28     -26.2692      1.00000
     29     -26.2689      1.00000
     30     -26.2298      1.00000
     31     -26.2141      1.00000
     32     -26.1913      1.00000
     33     -26.1907      1.00000
     34     -26.1708      1.00000
     35     -26.1287      1.00000
     36     -26.1218      1.00000
     37     -21.7232      1.00000
     38     -21.6480      1.00000
     39     -21.6360      1.00000
     40     -21.6265      1.00000
     41     -21.5585      1.00000
     42     -21.5486      1.00000
     43     -21.5385      1.00000
     44     -21.5280      1.00000
     45     -21.5251      1.00000
     46     -21.4656      1.00000
     47     -21.4087      1.00000
     48     -21.4048      1.00000
     49     -21.3988      1.00000
     50     -21.3149      1.00000
     51     -21.2994      1.00000
     52     -21.2827      1.00000
     53     -21.2592      1.00000
     54     -21.2367      1.00000
     55     -21.2347      1.00000
     56     -21.2033      1.00000
     57     -21.2023      1.00000
     58     -21.1773      1.00000
     59     -21.1622      1.00000
     60     -21.1252      1.00000
     61     -21.1233      1.00000
     62     -20.4130      1.00000
     63     -20.3669      1.00000
     64     -20.3443      1.00000
     65     -20.2693      1.00000
     66     -20.2566      1.00000
     67     -20.2372      1.00000
     68     -20.1868      1.00000
     69     -20.0134      1.00000
     70     -19.9943      1.00000
     71     -19.9334      1.00000
     72     -19.8868      1.00000
     73     -19.8442      1.00000
     74     -19.8139      1.00000
     75     -19.7926      1.00000
     76     -19.7714      1.00000
     77     -19.7354      1.00000
     78     -19.7092      1.00000
     79     -19.7042      1.00000
     80     -19.6320      1.00000
     81     -19.5672      1.00000
     82     -19.5477      1.00000
     83     -19.5334      1.00000
     84     -19.4993      1.00000
     85     -19.4396      1.00000
     86     -19.3637      1.00000
     87     -19.2203      1.00000
     88     -19.1671      1.00000
     89     -18.9904      1.00000
     90     -18.9746      1.00000
     91     -18.9467      1.00000
     92     -18.8637      1.00000
     93     -18.8343      1.00000
     94     -18.8252      1.00000
     95     -18.7684      1.00000
     96     -18.6521      1.00000
     97     -17.1566      1.00000
     98     -17.1170      1.00000
     99     -17.1065      1.00000
    100     -17.1015      1.00000
    101     -17.0636      1.00000
    102     -17.0470      1.00000
    103     -17.0239      1.00000
    104     -16.9971      1.00000
    105     -16.9846      1.00000
    106     -16.9495      1.00000
    107     -16.9301      1.00000
    108     -16.9188      1.00000
    109     -16.9044      1.00000
    110     -16.8446      1.00000
    111     -16.7694      1.00000
    112     -16.7306      1.00000
    113     -14.7769      1.00000
    114     -14.7651      1.00000
    115     -14.7269      1.00000
    116     -14.7199      1.00000
    117     -14.6918      1.00000
    118     -14.6824      1.00000
    119     -14.6445      1.00000
    120     -14.6321      1.00000
    121     -14.6086      1.00000
    122     -14.6062      1.00000
    123     -14.5947      1.00000
    124     -14.5813      1.00000
    125     -14.5548      1.00000
    126     -14.5444      1.00000
    127     -14.4253      1.00000
    128     -14.3900      1.00000
    129     -14.3872      1.00000
    130     -14.3801      1.00000
    131     -14.3369      1.00000
    132     -14.2922      1.00000
    133     -14.2383      1.00000
    134     -14.2272      1.00000
    135     -14.1862      1.00000
    136     -14.1772      1.00000
    137     -14.1163      1.00000
    138     -14.0642      1.00000
    139     -14.0572      1.00000
    140     -14.0346      1.00000
    141     -13.9713      1.00000
    142     -13.9505      1.00000
    143     -13.9221      1.00000
    144     -13.8403      1.00000
    145     -13.8131      1.00000
    146     -13.7668      1.00000
    147     -13.7586      1.00000
    148     -13.7174      1.00000
    149     -13.7000      1.00000
    150     -13.6944      1.00000
    151     -13.6756      1.00000
    152     -13.6410      1.00000
    153     -13.6069      1.00000
    154     -13.5919      1.00000
    155     -13.5818      1.00000
    156     -13.5712      1.00000
    157     -13.5507      1.00000
    158     -13.5259      1.00000
    159     -13.4421      1.00000
    160     -13.4138      1.00000
    161     -12.6683      1.00000
    162     -12.6308      1.00000
    163     -12.5863      1.00000
    164     -12.5610      1.00000
    165     -12.5517      1.00000
    166     -12.5112      1.00000
    167     -12.5060      1.00000
    168     -12.4792      1.00000
    169     -12.4452      1.00000
    170     -12.4282      1.00000
    171     -12.4119      1.00000
    172     -12.4019      1.00000
    173     -12.3913      1.00000
    174     -12.3500      1.00000
    175     -12.2708      1.00000
    176     -12.2206      1.00000
    177     -11.7675      1.00000
    178     -11.6375      1.00000
    179     -11.5885      1.00000
    180     -11.5637      1.00000
    181     -11.4604      1.00000
    182     -11.4386      1.00000
    183     -11.4085      1.00000
    184     -11.2857      1.00000
    185     -10.6750      1.00000
    186     -10.6202      1.00000
    187     -10.6103      1.00000
    188     -10.5958      1.00000
    189     -10.5539      1.00000
    190     -10.5470      1.00000
    191     -10.5270      1.00000
    192     -10.5194      1.00000
    193     -10.4790      1.00000
    194     -10.4460      1.00000
    195     -10.4367      1.00000
    196     -10.4124      1.00000
    197     -10.3996      1.00000
    198     -10.3876      1.00000
    199     -10.3022      1.00000
    200     -10.2724      1.00000
    201     -10.2558      1.00000
    202     -10.2401      1.00000
    203     -10.2048      1.00000
    204     -10.1775      1.00000
    205     -10.0805      1.00000
    206     -10.0673      1.00000
    207     -10.0362      1.00000
    208     -10.0257      1.00000
    209      -9.9975      1.00000
    210      -9.9721      1.00000
    211      -9.9520      1.00000
    212      -9.9401      1.00000
    213      -9.9300      1.00000
    214      -9.9186      1.00000
    215      -9.9057      1.00000
    216      -9.8995      1.00000
    217      -9.8794      1.00000
    218      -9.8777      1.00000
    219      -9.8658      1.00000
    220      -9.8429      1.00000
    221      -9.8223      1.00000
    222      -9.8077      1.00000
    223      -9.8059      1.00000
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    481       0.5864      0.00000
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    485       0.8820      0.00000
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    487       1.0520      0.00000
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    500       1.4914      0.00000
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    550       3.2912      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -44.3187      1.00000
      2     -44.2853      1.00000
      3     -44.1963      1.00000
      4     -28.2381      1.00000
      5     -28.2335      1.00000
      6     -28.2201      1.00000
      7     -28.1646      1.00000
      8     -28.1540      1.00000
      9     -28.1426      1.00000
     10     -28.1364      1.00000
     11     -28.1315      1.00000
     12     -28.1127      1.00000
     13     -26.7148      1.00000
     14     -26.6288      1.00000
     15     -26.6158      1.00000
     16     -26.5941      1.00000
     17     -26.5634      1.00000
     18     -26.5583      1.00000
     19     -26.5484      1.00000
     20     -26.5371      1.00000
     21     -26.5324      1.00000
     22     -26.4582      1.00000
     23     -26.4392      1.00000
     24     -26.4259      1.00000
     25     -26.3342      1.00000
     26     -26.3111      1.00000
     27     -26.2955      1.00000
     28     -26.2692      1.00000
     29     -26.2688      1.00000
     30     -26.2298      1.00000
     31     -26.2141      1.00000
     32     -26.1913      1.00000
     33     -26.1907      1.00000
     34     -26.1708      1.00000
     35     -26.1287      1.00000
     36     -26.1218      1.00000
     37     -21.7225      1.00000
     38     -21.6480      1.00000
     39     -21.6360      1.00000
     40     -21.6160      1.00000
     41     -21.5585      1.00000
     42     -21.5486      1.00000
     43     -21.5385      1.00000
     44     -21.5281      1.00000
     45     -21.5236      1.00000
     46     -21.4547      1.00000
     47     -21.4087      1.00000
     48     -21.3988      1.00000
     49     -21.3741      1.00000
     50     -21.3107      1.00000
     51     -21.2950      1.00000
     52     -21.2827      1.00000
     53     -21.2583      1.00000
     54     -21.2367      1.00000
     55     -21.2347      1.00000
     56     -21.2033      1.00000
     57     -21.2023      1.00000
     58     -21.1773      1.00000
     59     -21.1252      1.00000
     60     -21.1233      1.00000
     61     -21.0189      1.00000
     62     -20.4129      1.00000
     63     -20.3669      1.00000
     64     -20.3443      1.00000
     65     -20.2682      1.00000
     66     -20.2566      1.00000
     67     -20.2367      1.00000
     68     -20.1850      1.00000
     69     -20.0120      1.00000
     70     -19.9939      1.00000
     71     -19.9331      1.00000
     72     -19.8853      1.00000
     73     -19.8432      1.00000
     74     -19.8135      1.00000
     75     -19.7925      1.00000
     76     -19.7707      1.00000
     77     -19.7336      1.00000
     78     -19.7090      1.00000
     79     -19.7041      1.00000
     80     -19.6306      1.00000
     81     -19.5669      1.00000
     82     -19.5465      1.00000
     83     -19.5316      1.00000
     84     -19.4992      1.00000
     85     -19.4396      1.00000
     86     -19.3619      1.00000
     87     -19.2192      1.00000
     88     -19.1670      1.00000
     89     -18.9903      1.00000
     90     -18.9745      1.00000
     91     -18.9466      1.00000
     92     -18.8630      1.00000
     93     -18.8341      1.00000
     94     -18.8246      1.00000
     95     -18.7678      1.00000
     96     -18.6513      1.00000
     97     -17.1565      1.00000
     98     -17.1170      1.00000
     99     -17.1064      1.00000
    100     -17.1015      1.00000
    101     -17.0636      1.00000
    102     -17.0470      1.00000
    103     -17.0228      1.00000
    104     -16.9971      1.00000
    105     -16.9841      1.00000
    106     -16.9489      1.00000
    107     -16.9290      1.00000
    108     -16.9188      1.00000
    109     -16.9039      1.00000
    110     -16.8444      1.00000
    111     -16.7684      1.00000
    112     -16.7303      1.00000
    113     -14.7768      1.00000
    114     -14.7650      1.00000
    115     -14.7268      1.00000
    116     -14.7198      1.00000
    117     -14.6917      1.00000
    118     -14.6823      1.00000
    119     -14.6427      1.00000
    120     -14.6293      1.00000
    121     -14.6086      1.00000
    122     -14.6062      1.00000
    123     -14.5935      1.00000
    124     -14.5803      1.00000
    125     -14.5530      1.00000
    126     -14.5415      1.00000
    127     -14.4252      1.00000
    128     -14.3876      1.00000
    129     -14.3856      1.00000
    130     -14.3799      1.00000
    131     -14.3366      1.00000
    132     -14.2901      1.00000
    133     -14.2382      1.00000
    134     -14.2264      1.00000
    135     -14.1857      1.00000
    136     -14.1764      1.00000
    137     -14.1159      1.00000
    138     -14.0633      1.00000
    139     -14.0551      1.00000
    140     -14.0321      1.00000
    141     -13.9708      1.00000
    142     -13.9488      1.00000
    143     -13.9190      1.00000
    144     -13.8401      1.00000
    145     -13.8126      1.00000
    146     -13.7630      1.00000
    147     -13.7574      1.00000
    148     -13.7167      1.00000
    149     -13.6991      1.00000
    150     -13.6938      1.00000
    151     -13.6730      1.00000
    152     -13.6396      1.00000
    153     -13.6051      1.00000
    154     -13.5906      1.00000
    155     -13.5812      1.00000
    156     -13.5705      1.00000
    157     -13.5495      1.00000
    158     -13.5254      1.00000
    159     -13.4396      1.00000
    160     -13.4132      1.00000
    161     -12.6681      1.00000
    162     -12.6306      1.00000
    163     -12.5861      1.00000
    164     -12.5609      1.00000
    165     -12.5514      1.00000
    166     -12.5106      1.00000
    167     -12.5039      1.00000
    168     -12.4771      1.00000
    169     -12.4451      1.00000
    170     -12.4268      1.00000
    171     -12.4112      1.00000
    172     -12.4016      1.00000
    173     -12.3902      1.00000
    174     -12.3493      1.00000
    175     -12.2693      1.00000
    176     -12.2194      1.00000
    177     -11.7663      1.00000
    178     -11.6372      1.00000
    179     -11.5871      1.00000
    180     -11.5597      1.00000
    181     -11.4598      1.00000
    182     -11.4375      1.00000
    183     -11.4067      1.00000
    184     -11.2826      1.00000
    185     -10.6702      1.00000
    186     -10.6186      1.00000
    187     -10.6077      1.00000
    188     -10.5897      1.00000
    189     -10.5514      1.00000
    190     -10.5240      1.00000
    191     -10.5172      1.00000
    192     -10.5108      1.00000
    193     -10.4779      1.00000
    194     -10.4454      1.00000
    195     -10.4357      1.00000
    196     -10.4117      1.00000
    197     -10.3962      1.00000
    198     -10.3868      1.00000
    199     -10.2893      1.00000
    200     -10.2690      1.00000
    201     -10.2494      1.00000
    202     -10.2396      1.00000
    203     -10.1987      1.00000
    204     -10.1723      1.00000
    205     -10.0780      1.00000
    206     -10.0618      1.00000
    207     -10.0343      1.00000
    208     -10.0177      1.00000
    209      -9.9908      1.00000
    210      -9.9671      1.00000
    211      -9.9485      1.00000
    212      -9.9384      1.00000
    213      -9.9295      1.00000
    214      -9.9173      1.00000
    215      -9.9045      1.00000
    216      -9.8988      1.00000
    217      -9.8778      1.00000
    218      -9.8759      1.00000
    219      -9.8636      1.00000
    220      -9.8332      1.00000
    221      -9.8182      1.00000
    222      -9.8060      1.00000
    223      -9.7991      1.00000
    224      -9.7753      1.00000
    225      -9.7499      1.00000
    226      -9.7480      1.00000
    227      -9.7290      1.00000
    228      -9.7216      1.00000
    229      -9.6914      1.00000
    230      -9.6891      1.00000
    231      -9.6345      1.00000
    232      -9.5854      1.00000
    233      -9.4543      1.00000
    234      -9.3740      1.00000
    235      -9.3466      1.00000
    236      -9.3117      1.00000
    237      -9.2893      1.00000
    238      -9.2731      1.00000
    239      -9.2432      1.00000
    240      -9.2349      1.00000
    241      -9.2117      1.00000
    242      -9.1708      1.00000
    243      -9.1589      1.00000
    244      -9.0363      1.00000
    245      -8.6949      1.00000
    246      -8.6629      1.00000
    247      -8.6296      1.00000
    248      -8.5919      1.00000
    249      -8.5687      1.00000
    250      -8.5523      1.00000
    251      -8.4783      1.00000
    252      -8.4228      1.00000
    253      -8.3798      1.00000
    254      -8.3546      1.00000
    255      -8.2649      1.00000
    256      -8.2109      1.00000
    257      -8.1684      1.00000
    258      -8.0738      1.00000
    259      -8.0686      1.00000
    260      -8.0465      1.00000
    261      -8.0418      1.00000
    262      -8.0181      1.00000
    263      -7.9698      1.00000
    264      -7.9555      1.00000
    265      -7.9495      1.00000
    266      -7.9347      1.00000
    267      -7.9166      1.00000
    268      -7.8909      1.00000
    269      -7.8566      1.00000
    270      -7.8421      1.00000
    271      -7.8203      1.00000
    272      -7.7886      1.00000
    273      -7.7689      1.00000
    274      -7.7507      1.00000
    275      -7.7187      1.00000
    276      -7.6626      1.00000
    277      -7.6282      1.00000
    278      -7.6213      1.00000
    279      -7.6148      1.00000
    280      -7.5901      1.00000
    281      -7.5627      1.00000
    282      -7.5297      1.00000
    283      -7.4893      1.00000
    284      -7.3346      1.00000
    285      -7.3227      1.00000
    286      -7.3105      1.00000
    287      -7.2860      1.00000
    288      -7.2705      1.00000
    289      -7.1901      1.00000
    290      -7.1657      1.00000
    291      -7.1343      1.00000
    292      -7.1218      1.00000
    293      -7.1123      1.00000
    294      -7.0930      1.00000
    295      -7.0816      1.00000
    296      -7.0268      1.00000
    297      -6.9949      1.00000
    298      -6.9854      1.00000
    299      -6.9422      1.00000
    300      -6.9303      1.00000
    301      -6.9148      1.00000
    302      -6.8810      1.00000
    303      -6.8737      1.00000
    304      -6.8462      1.00000
    305      -6.8033      1.00000
    306      -6.7999      1.00000
    307      -6.7690      1.00000
    308      -6.7469      1.00000
    309      -6.7454      1.00000
    310      -6.7320      1.00000
    311      -6.7197      1.00000
    312      -6.6789      1.00000
    313      -6.6413      1.00000
    314      -6.6215      1.00000
    315      -6.5797      1.00000
    316      -6.5634      1.00000
    317      -6.5608      1.00000
    318      -6.5167      1.00000
    319      -6.5077      1.00000
    320      -6.4944      1.00000
    321      -6.4825      1.00000
    322      -6.4546      1.00000
    323      -6.4401      1.00000
    324      -6.4110      1.00000
    325      -6.4079      1.00000
    326      -6.3803      1.00000
    327      -6.3660      1.00000
    328      -6.3476      1.00000
    329      -6.3056      1.00000
    330      -6.2944      1.00000
    331      -6.2731      1.00000
    332      -6.2609      1.00000
    333      -6.2555      1.00000
    334      -6.2383      1.00000
    335      -6.2272      1.00000
    336      -6.2152      1.00000
    337      -6.2095      1.00000
    338      -6.2039      1.00000
    339      -6.1954      1.00000
    340      -6.1712      1.00000
    341      -6.1644      1.00000
    342      -6.1228      1.00000
    343      -6.0644      1.00000
    344      -6.0492      1.00000
    345      -6.0058      1.00000
    346      -5.9965      1.00000
    347      -5.9865      1.00000
    348      -5.9670      1.00000
    349      -5.9616      1.00000
    350      -5.9566      1.00000
    351      -5.9290      1.00000
    352      -5.9192      1.00000
    353      -5.9037      1.00000
    354      -5.8959      1.00000
    355      -5.8757      1.00000
    356      -5.8702      1.00000
    357      -5.8659      1.00000
    358      -5.8517      1.00000
    359      -5.8043      1.00000
    360      -5.7896      1.00000
    361      -5.7770      1.00000
    362      -5.7469      1.00000
    363      -5.7417      1.00000
    364      -5.6619      1.00000
    365      -5.6403      1.00000
    366      -5.6013      1.00000
    367      -5.5926      1.00000
    368      -5.5537      1.00000
    369      -5.5400      1.00000
    370      -5.5227      1.00000
    371      -5.5161      1.00000
    372      -5.4435      1.00000
    373      -5.4299      1.00000
    374      -5.3957      1.00000
    375      -5.3719      1.00000
    376      -5.3690      1.00000
    377      -5.3603      1.00000
    378      -5.3487      1.00000
    379      -5.3380      1.00000
    380      -5.3278      1.00000
    381      -5.3174      1.00000
    382      -5.2971      1.00000
    383      -5.2379      1.00000
    384      -5.2312      1.00000
    385      -5.2054      1.00000
    386      -5.1894      1.00000
    387      -5.1855      1.00000
    388      -5.1612      1.00000
    389      -5.1278      1.00000
    390      -5.1057      1.00000
    391      -5.0881      1.00000
    392      -5.0840      1.00000
    393      -5.0709      1.00000
    394      -5.0616      1.00000
    395      -5.0481      1.00000
    396      -5.0166      1.00000
    397      -5.0043      1.00000
    398      -4.9939      1.00000
    399      -4.9782      1.00000
    400      -4.9666      1.00000
    401      -4.9613      1.00000
    402      -4.9452      1.00000
    403      -4.9242      1.00000
    404      -4.8859      1.00000
    405      -4.8673      1.00000
    406      -4.8596      1.00000
    407      -4.8521      1.00000
    408      -4.8401      1.00000
    409      -4.8187      1.00000
    410      -4.8169      1.00000
    411      -4.7917      1.00000
    412      -4.7821      1.00000
    413      -4.7638      1.00000
    414      -4.7591      1.00000
    415      -4.7200      1.00000
    416      -4.6883      1.00000
    417      -4.6380      1.00000
    418      -4.5989      1.00000
    419      -4.5612      1.00000
    420      -4.3598      1.00000
    421      -4.1652      1.00000
    422      -4.1328      1.00000
    423      -4.0998      1.00000
    424      -4.0632      1.00000
    425      -4.0283      1.00000
    426      -3.9714      1.00000
    427      -3.9626      1.00000
    428      -3.9483      1.00000
    429      -3.9296      1.00000
    430      -3.8922      1.00000
    431      -3.8772      1.00000
    432      -3.8330      1.00000
    433      -3.8123      1.00000
    434      -3.7738      1.00000
    435      -3.6915      1.00000
    436      -3.6616      1.00000
    437      -1.4492      0.00000
    438      -0.8108      0.00000
    439      -0.6325      0.00000
    440      -0.6225      0.00000
    441      -0.6060      0.00000
    442      -0.5407      0.00000
    443      -0.4505      0.00000
    444      -0.3960      0.00000
    445      -0.3940      0.00000
    446      -0.3594      0.00000
    447      -0.3506      0.00000
    448      -0.2573      0.00000
    449      -0.2490      0.00000
    450      -0.2278      0.00000
    451      -0.2122      0.00000
    452      -0.1949      0.00000
    453      -0.1827      0.00000
    454      -0.1594      0.00000
    455      -0.1391      0.00000
    456      -0.1060      0.00000
    457      -0.0766      0.00000
    458      -0.0611      0.00000
    459      -0.0499      0.00000
    460      -0.0132      0.00000
    461      -0.0046      0.00000
    462       0.0011      0.00000
    463       0.0365      0.00000
    464       0.0467      0.00000
    465       0.0622      0.00000
    466       0.0693      0.00000
    467       0.1928      0.00000
    468       0.2059      0.00000
    469       0.2273      0.00000
    470       0.2771      0.00000
    471       0.3048      0.00000
    472       0.3227      0.00000
    473       0.3439      0.00000
    474       0.4421      0.00000
    475       0.4701      0.00000
    476       0.5065      0.00000
    477       0.5378      0.00000
    478       0.5751      0.00000
    479       0.6015      0.00000
    480       0.6756      0.00000
    481       0.7393      0.00000
    482       0.7785      0.00000
    483       0.8245      0.00000
    484       0.8303      0.00000
    485       0.9047      0.00000
    486       1.0015      0.00000
    487       1.0538      0.00000
    488       1.1075      0.00000
    489       1.1813      0.00000
    490       1.2164      0.00000
    491       1.2272      0.00000
    492       1.2515      0.00000
    493       1.3388      0.00000
    494       1.3480      0.00000
    495       1.4002      0.00000
    496       1.4293      0.00000
    497       1.4324      0.00000
    498       1.4546      0.00000
    499       1.4699      0.00000
    500       1.4918      0.00000
    501       1.5320      0.00000
    502       1.6072      0.00000
    503       1.6510      0.00000
    504       1.8684      0.00000
    505       1.9016      0.00000
    506       1.9359      0.00000
    507       1.9561      0.00000
    508       2.0871      0.00000
    509       2.1397      0.00000
    510       2.2598      0.00000
    511       2.3344      0.00000
    512       2.3499      0.00000
    513       2.3797      0.00000
    514       2.3947      0.00000
    515       2.4341      0.00000
    516       2.4504      0.00000
    517       2.4724      0.00000
    518       2.4821      0.00000
    519       2.5050      0.00000
    520       2.5208      0.00000
    521       2.5757      0.00000
    522       2.6284      0.00000
    523       2.6994      0.00000
    524       2.7163      0.00000
    525       2.7775      0.00000
    526       2.8076      0.00000
    527       2.8271      0.00000
    528       2.8733      0.00000
    529       2.9509      0.00000
    530       2.9583      0.00000
    531       2.9862      0.00000
    532       2.9992      0.00000
    533       3.0196      0.00000
    534       3.0363      0.00000
    535       3.0532      0.00000
    536       3.0617      0.00000
    537       3.0786      0.00000
    538       3.1100      0.00000
    539       3.1325      0.00000
    540       3.1379      0.00000
    541       3.1394      0.00000
    542       3.1425      0.00000
    543       3.1636      0.00000
    544       3.1787      0.00000
    545       3.1929      0.00000
    546       3.2110      0.00000
    547       3.2164      0.00000
    548       3.2303      0.00000
    549       3.2829      0.00000
    550       3.2957      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
-30.502   0.001  -0.005   5.067  -0.000   0.002   0.005   0.016
  0.001 -30.504   0.001  -0.000   5.068  -0.000  -0.020  -0.063
 -0.005   0.001 -30.503   0.002  -0.000   5.067   0.003   0.011
  5.067  -0.000   0.002   5.671   0.000  -0.000  -0.000   0.000
 -0.000   5.068  -0.000   0.000   5.672   0.000   0.002   0.000
  0.002  -0.000   5.067  -0.000   0.000   5.671  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.016  -0.063   0.011   0.000   0.000   0.000   7.112  35.166
 pseudopotential strength for first ion, spin component:           2
-30.502   0.001  -0.005   5.067  -0.000   0.002   0.005   0.016
  0.001 -30.504   0.001  -0.000   5.068  -0.000  -0.020  -0.063
 -0.005   0.001 -30.503   0.002  -0.000   5.067   0.003   0.011
  5.067  -0.000   0.002   5.671   0.000  -0.000  -0.000   0.000
 -0.000   5.068  -0.000   0.000   5.672   0.000   0.002   0.000
  0.002  -0.000   5.067  -0.000   0.000   5.671  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.016  -0.063   0.011   0.000   0.000   0.000   7.112  35.166
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.001  -0.017   0.006
 -0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.064  -0.022
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.011   0.004
 -0.005  -0.000   0.001   0.008  -0.000  -0.000  -0.009   0.000
 -0.000  -0.005  -0.000  -0.000   0.012  -0.000   0.044  -0.000
  0.001  -0.000  -0.005  -0.000  -0.000   0.008  -0.005   0.000
 -0.017   0.064  -0.011  -0.009   0.044  -0.005   0.222  -0.001
  0.006  -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   5.988
  2        0.024   5.963   0.000   5.987
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.339
  5        0.143   0.148   0.053   0.344
  6        0.144   0.148   0.053   0.344
  7        0.142   0.146   0.052   0.339
  8        0.143   0.148   0.053   0.344
  9        0.140   0.142   0.050   0.331
 10        0.144   0.150   0.054   0.347
 11        0.142   0.147   0.052   0.341
 12        0.143   0.149   0.053   0.345
 13        0.144   0.152   0.054   0.350
 14        0.143   0.149   0.054   0.346
 15        0.311   6.327   4.097  10.734
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.685
 32        0.638   0.048   0.000   0.686
 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        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.609   0.117   0.000   0.726
 41        0.870   1.772   0.000   2.641
 42        0.870   1.770   0.000   2.640
 43        0.869   1.771   0.000   2.640
 44        0.870   1.771   0.000   2.641
 45        0.870   1.770   0.000   2.640
 46        0.869   1.771   0.000   2.641
 47        0.869   1.772   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.868   1.769   0.000   2.637
 50        0.870   1.771   0.000   2.641
 51        0.870   1.772   0.000   2.642
 52        0.868   1.769   0.000   2.637
 53        0.870   1.771   0.000   2.641
 54        0.868   1.769   0.000   2.637
 55        0.869   1.769   0.000   2.638
 56        0.870   1.772   0.000   2.642
 57        0.869   1.772   0.000   2.641
 58        0.870   1.770   0.000   2.640
 59        0.869   1.771   0.000   2.640
 60        0.869   1.771   0.000   2.640
 61        0.870   1.770   0.000   2.640
 62        0.869   1.772   0.000   2.641
 63        0.869   1.770   0.000   2.640
 64        0.869   1.770   0.000   2.639
 65        0.875   1.764   0.000   2.638
 66        0.874   1.777   0.000   2.651
 67        0.874   1.773   0.000   2.648
 68        0.873   1.769   0.000   2.642
 69        0.873   1.771   0.000   2.644
 70        0.875   1.770   0.000   2.645
 71        0.874   1.774   0.000   2.648
 72        0.874   1.766   0.000   2.641
 73        0.874   1.763   0.000   2.637
 74        0.874   1.775   0.000   2.649
 75        0.875   1.771   0.000   2.646
 76        0.873   1.767   0.000   2.640
 77        0.874   1.774   0.000   2.648
 78        0.873   1.769   0.000   2.643
 79        0.873   1.772   0.000   2.645
 80        0.876   1.769   0.000   2.645
 81        0.875   1.766   0.000   2.641
 82        0.874   1.776   0.000   2.650
 83        0.874   1.772   0.000   2.647
 84        0.874   1.772   0.000   2.646
 85        0.874   1.774   0.000   2.648
 86        0.875   1.771   0.000   2.646
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.861   1.786   0.000   2.646
 90        0.863   1.785   0.000   2.648
 91        0.862   1.786   0.000   2.648
 92        0.861   1.783   0.000   2.644
 93        0.861   1.782   0.000   2.644
 94        0.862   1.787   0.000   2.649
 95        0.862   1.786   0.000   2.648
 96        0.861   1.785   0.000   2.646
 97        0.860   1.784   0.000   2.645
 98        0.862   1.784   0.000   2.646
 99        0.862   1.786   0.000   2.648
100        0.861   1.784   0.000   2.645
101        0.862   1.786   0.000   2.648
102        0.861   1.783   0.000   2.644
103        0.862   1.783   0.000   2.645
104        0.862   1.789   0.000   2.651
105        0.861   1.788   0.000   2.649
106        0.863   1.785   0.000   2.647
107        0.862   1.785   0.000   2.646
108        0.862   1.786   0.000   2.647
109        0.862   1.785   0.000   2.648
110        0.862   1.787   0.000   2.649
111        0.862   1.784   0.000   2.646
112        0.862   1.786   0.000   2.648
113        1.266   2.574   0.000   3.841
114        1.264   2.584   0.000   3.848
115        1.266   2.579   0.000   3.845
116        1.263   2.584   0.000   3.847
117        1.264   2.582   0.000   3.846
118        1.265   2.574   0.000   3.839
119        1.263   2.585   0.000   3.847
120        1.268   2.576   0.000   3.844
121        1.260   2.573   0.000   3.833
122        1.263   2.586   0.000   3.849
123        1.265   2.578   0.000   3.843
124        1.256   2.585   0.000   3.841
125        1.263   2.586   0.000   3.849
126        1.258   2.577   0.000   3.835
127        1.256   2.582   0.000   3.838
128        1.267   2.577   0.000   3.844
129        1.266   2.574   0.000   3.841
130        1.263   2.584   0.000   3.847
131        1.266   2.579   0.000   3.844
132        1.263   2.585   0.000   3.848
133        1.264   2.583   0.000   3.847
134        1.265   2.574   0.000   3.839
135        1.262   2.584   0.000   3.846
136        1.268   2.577   0.000   3.844
137        1.262   2.583   0.000   3.845
138        1.266   2.580   0.000   3.846
139        1.264   2.584   0.000   3.848
140        1.266   2.572   0.000   3.838
141        1.268   2.579   0.000   3.847
142        1.262   2.582   0.000   3.844
143        1.265   2.571   0.000   3.836
144        1.264   2.584   0.000   3.848
145        1.265   2.574   0.000   3.839
146        1.264   2.584   0.000   3.847
147        1.268   2.577   0.000   3.845
148        1.262   2.585   0.000   3.848
149        1.264   2.585   0.000   3.848
150        1.266   2.576   0.000   3.842
151        1.263   2.586   0.000   3.849
152        1.266   2.579   0.000   3.845
153        1.266   2.578   0.000   3.844
154        1.263   2.587   0.000   3.850
155        1.266   2.577   0.000   3.843
156        1.264   2.586   0.000   3.851
157        1.263   2.588   0.000   3.851
158        1.267   2.580   0.000   3.847
159        1.264   2.583   0.000   3.847
160        1.265   2.576   0.000   3.841
161        1.280   2.561   0.000   3.841
162        1.279   2.567   0.000   3.846
163        1.279   2.566   0.000   3.845
164        1.278   2.565   0.000   3.844
165        1.279   2.567   0.000   3.846
166        1.279   2.562   0.000   3.841
167        1.279   2.566   0.000   3.845
168        1.280   2.564   0.000   3.844
169        1.282   2.558   0.000   3.840
170        1.279   2.567   0.000   3.846
171        1.279   2.564   0.000   3.843
172        1.277   2.569   0.000   3.846
173        1.279   2.567   0.000   3.846
174        1.280   2.561   0.000   3.842
175        1.278   2.567   0.000   3.845
176        1.281   2.563   0.000   3.844
177        1.280   2.561   0.000   3.841
178        1.279   2.567   0.000   3.846
179        1.279   2.566   0.000   3.845
180        1.279   2.566   0.000   3.845
181        1.279   2.568   0.000   3.847
182        1.279   2.562   0.000   3.841
183        1.279   2.566   0.000   3.844
184        1.280   2.565   0.000   3.845
185        1.278   2.565   0.000   3.844
186        1.279   2.567   0.000   3.846
187        1.279   2.568   0.000   3.847
188        1.280   2.560   0.000   3.839
189        1.280   2.566   0.000   3.846
190        1.279   2.565   0.000   3.843
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   2.568   0.000   3.847
195        1.280   2.566   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.279   2.567   0.000   3.847
198        1.280   2.561   0.000   3.842
199        1.279   2.567   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.279   2.566   0.000   3.845
203        1.280   2.561   0.000   3.841
204        1.279   2.569   0.000   3.848
205        1.279   2.566   0.000   3.846
206        1.280   2.565   0.000   3.845
207        1.279   2.567   0.000   3.846
208        1.279   2.561   0.000   3.840
209        1.591   3.626   0.000   5.216
210        1.591   3.615   0.000   5.206
211        1.591   3.627   0.000   5.217
212        1.573   3.501   0.000   5.073
------------------------------------------------
tot      208.802 416.303   4.674 629.779
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000  -0.000  -0.000  -0.000
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9       -0.000   0.000  -0.000   0.000
 10        0.000   0.000  -0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000   0.000
 15        0.020   0.019   2.612   2.652
 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        0.011   0.001   0.000   0.012
 41        0.000   0.001   0.000   0.001
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.001   0.000   0.001
 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   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.001
 55        0.000   0.001   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   0.001   0.000   0.001
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.002   0.000   0.001
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.001   0.000   0.001
 79       -0.000   0.002   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000  -0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103        0.000  -0.000   0.000  -0.000
104        0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000   0.000   0.000   0.000
115       -0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118       -0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.004  -0.020   0.000  -0.025
122       -0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.006  -0.026   0.000  -0.032
125       -0.000  -0.000   0.000  -0.000
126       -0.005  -0.021   0.000  -0.025
127       -0.006  -0.025   0.000  -0.031
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000  -0.000   0.000  -0.000
151        0.000   0.000   0.000   0.000
152        0.000  -0.000   0.000  -0.000
153        0.000   0.008   0.000   0.009
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.010   0.000   0.010
157        0.000   0.010   0.000   0.010
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.008   0.000   0.008
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000   0.008   0.000   0.008
170       -0.000   0.000   0.000   0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000   0.008   0.000   0.008
173       -0.000   0.000   0.000   0.000
174        0.000   0.008   0.000   0.008
175       -0.000   0.008   0.000   0.008
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   0.007   0.000   0.008
202        0.000  -0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.000   0.008   0.000   0.008
205        0.000   0.009   0.000   0.009
206        0.000  -0.000   0.000  -0.000
207        0.000  -0.000   0.000   0.000
208        0.000   0.008   0.000   0.008
209       -0.000  -0.000   0.000  -0.000
210        0.000  -0.003   0.000  -0.003
211        0.000   0.000   0.000   0.000
212        0.004   0.087   0.000   0.091
------------------------------------------------
tot        0.016   0.124   2.612   2.752
 
    FORLOC:  cpu time    0.2345: real time    0.2346
    FORNL :  cpu time   14.0440: real time   14.0815
    STRESS:  cpu time   17.6906: real time   17.7329
    FORCOR:  cpu time    0.9045: real time    0.9068
    OFIELD:  cpu time    0.0022: 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)  -14.55639

 E6    (eV) :    -9.9318
 E8    (eV) :    -4.6246
 % E8        : 31.77
    FORVDW:  cpu time    1.8740: real time    1.8787

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   543.23769   543.23769   543.23769
  Ewald   20491.73001 17170.01770 14805.17742  -423.59408   370.42272   295.50725
  Hartree 32656.14067 29275.75709 27055.95243  -355.62809   241.12797   218.12174
  E(xc)   -3568.81417 -3568.84878 -3569.02509    -0.13181     0.67383     0.38458
  Local  -64077.69812-57383.42654-52811.23685   770.68621  -600.18438  -510.80546
  n-local -1274.82666 -1273.12395 -1274.66241    -0.57304    -2.36593    -1.98086
  augment   226.36082   228.01401   227.96283     0.62278    -0.01896     0.39028
  Kinetic 15009.36116 15016.19463 15028.00804     8.28541    -9.70301    -1.44659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.86008    -6.86326    -6.85752     0.00742     0.02134    -0.00181
  -------------------------------------------------------------------------------------
  Total      -1.36868     0.95860    -1.44346    -0.32520    -0.02641     0.16914
  in kB      -0.32514     0.22772    -0.34290    -0.07725    -0.00627     0.04018
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6744.47
      direct lattice vectors                 reciprocal lattice vectors
    18.880300000  0.000000000  0.000000000     0.052965260 -0.000002034 -0.000019412
     0.000726760 18.927399986  0.000000000     0.000000000  0.052833458 -0.000008391
     0.006917426  0.002997286 18.873298494     0.000000000  0.000000000  0.052984909

  length of vectors
    18.880300000 18.927400000 18.873300000     0.052965264  0.052833459  0.052984909


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.185E+02 -.250E+02 0.305E+03   0.176E+02 0.237E+02 -.300E+03   0.846E+00 0.125E+01 -.483E+01
   0.381E+03 -.643E+02 -.217E+02   -.376E+03 0.643E+02 0.198E+02   -.496E+01 0.843E-02 0.188E+01
   -.230E+02 0.316E+03 -.169E+02   0.219E+02 -.311E+03 0.159E+02   0.114E+01 -.492E+01 0.939E+00
   0.112E+03 -.285E+01 -.150E+02   -.111E+03 0.276E+01 0.156E+02   -.156E+01 0.105E+00 -.639E+00
   -.110E+03 -.134E+01 -.133E+02   0.109E+03 0.133E+01 0.135E+02   0.149E+01 0.969E-02 -.232E+00
   -.138E+02 -.125E+03 -.378E+01   0.142E+02 0.123E+03 0.378E+01   -.436E+00 0.142E+01 0.128E-01
   -.275E+01 -.136E+02 0.115E+03   0.269E+01 0.142E+02 -.114E+03   0.767E-01 -.687E+00 -.158E+01
   -.189E+01 -.107E+02 -.114E+03   0.193E+01 0.109E+02 0.113E+03   -.439E-01 -.282E+00 0.150E+01
   -.276E+01 0.115E+03 -.153E+02   0.269E+01 -.114E+03 0.159E+02   0.912E-01 -.160E+01 -.717E+00
   -.121E+01 -.112E+03 -.131E+02   0.122E+01 0.110E+03 0.132E+02   -.116E-01 0.149E+01 -.201E+00
   0.111E+03 -.111E+02 -.328E+01   -.110E+03 0.118E+02 0.318E+01   -.160E+01 -.734E+00 0.119E+00
   -.110E+03 -.966E+01 -.214E+01   0.108E+03 0.990E+01 0.216E+01   0.154E+01 -.272E+00 -.252E-01
   -.115E+02 -.221E+02 -.133E+03   0.116E+02 0.220E+02 0.132E+03   -.205E+00 0.130E+00 0.167E+01
   -.149E+02 -.211E+02 0.135E+03   0.155E+02 0.211E+02 -.134E+03   -.719E+00 0.581E-01 -.177E+01
   -.423E+02 0.353E+03 -.155E+02   0.434E+02 -.362E+03 0.156E+02   -.114E+01 0.927E+01 -.936E-01
   -.420E+02 0.499E+02 -.479E+02   0.469E+02 -.523E+02 0.504E+02   -.487E+01 0.244E+01 -.245E+01
   0.429E+02 -.458E+02 0.495E+02   -.479E+02 0.482E+02 -.519E+02   0.493E+01 -.235E+01 0.241E+01
   0.410E+02 -.484E+02 -.486E+02   -.459E+02 0.508E+02 0.510E+02   0.485E+01 -.246E+01 -.245E+01
   -.445E+02 0.457E+02 0.472E+02   0.494E+02 -.480E+02 -.496E+02   -.492E+01 0.236E+01 0.242E+01
   0.430E+02 0.485E+02 0.500E+02   -.478E+02 -.510E+02 -.525E+02   0.479E+01 0.251E+01 0.254E+01
   -.421E+02 -.465E+02 -.469E+02   0.470E+02 0.488E+02 0.492E+02   -.495E+01 -.235E+01 -.236E+01
   -.417E+02 -.462E+02 0.501E+02   0.466E+02 0.486E+02 -.525E+02   -.490E+01 -.238E+01 0.243E+01
   0.423E+02 0.497E+02 -.477E+02   -.472E+02 -.522E+02 0.502E+02   0.484E+01 0.246E+01 -.246E+01
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   -.567E+02 -.402E+03 0.582E+02   0.679E+02 0.433E+03 -.777E+02   -.112E+02 -.313E+02 0.195E+02
   0.781E+02 -.396E+03 0.605E+02   -.909E+02 0.425E+03 -.820E+02   0.128E+02 -.291E+02 0.216E+02
   -.170E+03 0.384E+03 0.159E+02   0.182E+03 -.415E+03 0.333E+01   -.118E+02 0.313E+02 -.193E+02
   -.714E+02 -.391E+03 -.648E+02   0.834E+02 0.422E+03 0.846E+02   -.120E+02 -.308E+02 -.198E+02
   0.155E+03 0.408E+03 -.184E+02   -.166E+03 -.441E+03 -.918E+00   0.117E+02 0.326E+02 0.194E+02
   -.165E+03 0.385E+03 -.972E+01   0.176E+03 -.417E+03 -.971E+01   -.114E+02 0.319E+02 0.194E+02
   0.402E+02 -.443E+03 -.303E+02   -.502E+02 0.476E+03 0.483E+02   0.100E+02 -.330E+02 -.180E+02
   -.466E+02 0.468E+02 0.427E+03   0.656E+02 -.579E+02 -.459E+03   -.190E+02 0.111E+02 0.319E+02
   0.730E+02 -.499E+02 -.387E+03   -.926E+02 0.618E+02 0.418E+03   0.196E+02 -.119E+02 -.310E+02
   0.555E+02 0.504E+02 -.402E+03   -.752E+02 -.620E+02 0.433E+03   0.197E+02 0.116E+02 -.309E+02
   -.767E+02 -.634E+02 0.388E+03   0.959E+02 0.752E+02 -.419E+03   -.192E+02 -.118E+02 0.313E+02
   -.769E+02 -.601E+02 -.380E+03   0.970E+02 0.730E+02 0.410E+03   -.202E+02 -.130E+02 -.302E+02
   0.738E+02 0.838E+02 0.383E+03   -.954E+02 -.970E+02 -.412E+03   0.217E+02 0.132E+02 0.288E+02
   0.677E+02 -.448E+02 0.402E+03   -.864E+02 0.557E+02 -.434E+03   0.188E+02 -.109E+02 0.319E+02
   -.245E+02 0.237E+02 -.435E+03   0.402E+02 -.322E+02 0.469E+03   -.158E+02 0.853E+01 -.344E+02
   -.734E+02 0.380E+03 -.604E+02   0.925E+02 -.412E+03 0.721E+02   -.192E+02 0.313E+02 -.117E+02
   0.557E+02 -.402E+03 0.468E+02   -.754E+02 0.433E+03 -.583E+02   0.197E+02 -.311E+02 0.114E+02
   0.731E+02 -.382E+03 -.513E+02   -.928E+02 0.413E+03 0.627E+02   0.198E+02 -.311E+02 -.114E+02
   -.497E+02 0.419E+03 0.445E+02   0.691E+02 -.451E+03 -.561E+02   -.194E+02 0.314E+02 0.117E+02
   -.301E+02 -.428E+03 0.251E+02   0.466E+02 0.462E+03 -.339E+02   -.165E+02 -.340E+02 0.880E+01
   0.669E+02 0.392E+03 -.451E+02   -.857E+02 -.424E+03 0.560E+02   0.188E+02 0.318E+02 -.109E+02
   0.720E+02 0.379E+03 0.785E+02   -.936E+02 -.407E+03 -.922E+02   0.216E+02 0.285E+02 0.137E+02
   -.736E+02 -.376E+03 -.607E+02   0.938E+02 0.406E+03 0.731E+02   -.202E+02 -.304E+02 -.124E+02
   0.370E+03 0.891E+02 0.709E+02   -.398E+03 -.103E+03 -.930E+02   0.282E+02 0.137E+02 0.221E+02
   -.360E+03 -.525E+02 -.644E+02   0.390E+03 0.650E+02 0.847E+02   -.304E+02 -.125E+02 -.204E+02
   -.423E+03 0.276E+02 -.239E+02   0.457E+03 -.364E+02 0.400E+02   -.342E+02 0.871E+01 -.161E+02
   0.380E+03 -.355E+02 0.551E+02   -.412E+03 0.460E+02 -.742E+02   0.318E+02 -.105E+02 0.191E+02
   -.363E+03 -.454E+02 0.638E+02   0.394E+03 0.571E+02 -.838E+02   -.309E+02 -.117E+02 0.201E+02
   0.416E+03 0.513E+02 -.439E+02   -.447E+03 -.627E+02 0.632E+02   0.316E+02 0.114E+02 -.194E+02
   0.366E+03 -.525E+02 -.626E+02   -.398E+03 0.637E+02 0.820E+02   0.313E+02 -.112E+02 -.194E+02
   -.395E+03 0.505E+02 0.509E+02   0.426E+03 -.620E+02 -.706E+02   -.310E+02 0.115E+02 0.197E+02
   0.914E+02 -.734E+02 -.442E+03   -.103E+03 0.932E+02 0.472E+03   0.117E+02 -.199E+02 -.308E+02
   -.651E+02 0.484E+02 0.407E+03   0.760E+02 -.672E+02 -.439E+03   -.109E+02 0.188E+02 0.319E+02
   0.747E+02 0.380E+02 0.422E+03   -.872E+02 -.584E+02 -.452E+03   0.125E+02 0.204E+02 0.304E+02
   -.945E+02 -.829E+02 -.428E+03   0.106E+03 0.102E+03 0.460E+03   -.117E+02 -.191E+02 -.313E+02
   -.965E+02 -.818E+02 0.438E+03   0.108E+03 0.101E+03 -.470E+03   -.113E+02 -.189E+02 0.317E+02
   0.422E+02 0.167E+02 -.435E+03   -.522E+02 -.339E+02 0.469E+03   0.997E+01 0.172E+02 -.333E+02
   -.690E+02 0.514E+02 -.392E+03   0.814E+02 -.714E+02 0.423E+03   -.124E+02 0.200E+02 -.306E+02
   0.118E+03 -.818E+02 0.434E+03   -.131E+03 0.103E+03 -.463E+03   0.132E+02 -.212E+02 0.290E+02
   -.805E+01 -.886E+01 -.131E+03   0.811E+01 0.893E+01 0.132E+03   -.565E-01 -.751E-01 -.881E+00
   -.123E+03 -.191E+03 -.129E+02   0.124E+03 0.192E+03 0.130E+02   -.849E+00 -.405E+00 -.982E-01
   -.108E+02 -.121E+03 -.962E+01   0.108E+02 0.122E+03 0.969E+01   -.748E-01 -.892E+00 -.668E-01
   0.370E+02 0.744E+03 -.119E+02   -.725E+02 -.753E+03 0.175E+02   0.356E+02 0.892E+01 -.562E+01
 -----------------------------------------------------------------------------------------------
   -.158E+02 -.171E+02 0.152E+02   0.924E-12 -.682E-12 0.512E-12   0.158E+02 0.171E+02 -.152E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.56228     18.51233      6.90118        -0.002907     -0.002131      0.000973
      6.85350      0.07967     18.44749         0.001284     -0.000308     -0.009214
     18.51710      6.90114     18.55295        -0.000895     -0.002064     -0.003121
     16.30138     18.92063      9.50429         0.001701     -0.000926      0.002876
      2.61058      0.01196      9.51657        -0.002983      0.001205      0.000950
      9.48382      2.58273      0.05533         0.000320      0.000185      0.001399
      0.01644      9.51061     16.33405        -0.000116      0.001133      0.001994
      0.03065      9.50310      2.64556         0.000597      0.002494     -0.001460
      0.00589     16.34078      9.51923         0.001321      0.004179      0.003189
      0.02272      2.59045      9.50571         0.001443     -0.001281      0.001118
     16.31402      9.48781      0.04249         0.002251      0.001055     -0.000728
      2.61360      9.50482      0.06134        -0.000956      0.003347     -0.001900
      9.48439     18.92761      2.61480        -0.001647      0.001403     -0.001778
      9.47853      0.00362     16.35794        -0.000478     -0.001635      0.004432
      9.46538     16.27196      0.04001         0.015008      0.007052      0.000824
     16.81762     13.82149      5.11022         0.003039     -0.008857      0.003886
      2.01372      5.08289     13.87544        -0.012618      0.002058     -0.001426
      1.96384      5.01150      5.03651        -0.003685      0.002838      0.004559
     16.81810     13.84025     13.83810         0.005106     -0.001092      0.001616
      2.12033     13.78758     13.78571         0.000502     -0.000131      0.000577
     16.95999      5.01010      5.04210         0.006418     -0.000111      0.002077
     16.80986      5.12881     13.77187         0.001211      0.002179     -0.005324
      2.00595     13.93151      5.05894        -0.002563      0.003181     -0.001140
      5.08365     16.91927     13.88749         0.003631      0.008311      0.000833
     13.86432      2.00315      5.07374        -0.002227     -0.008345      0.000072
      5.00686      1.95363      5.03432         0.001434     -0.009914      0.000030
     13.75003     16.87279     13.85750        -0.001008      0.007313     -0.006592
     13.75276      2.08742     13.77687        -0.003471     -0.009409     -0.002570
      5.01600     17.02578      4.98343         0.004536      0.007131      0.001024
     13.78997     16.90016      5.04649        -0.000523      0.003573      0.006902
      5.10070      2.07456     13.83899         0.001847     -0.006100     -0.002663
     13.77743      5.11765     16.84548        -0.002973      0.002612      0.005442
      5.05841     13.89423      2.01296         0.001541     -0.002840     -0.007861
      5.00583      4.99929      1.97701        -0.000074      0.000369     -0.005708
     13.77680     13.80802     16.89546        -0.003709     -0.003114      0.006927
     13.78652     13.80412      2.04331         0.000104     -0.001006     -0.003274
      5.05685      5.08118     16.93652         0.002454      0.003888      0.004662
      5.10241     13.82715     16.90299         0.005303     -0.005054      0.013207
     13.86327      5.06192      2.03505        -0.002330      0.003533     -0.011643
     10.42892     14.14299     18.76121         0.006788     -0.002910      0.015411
     15.93036     14.26423      4.65995        -0.011681      0.002884     -0.003102
      2.91284      4.65048     14.31219         0.013287     -0.016256      0.004344
      2.84980      4.56253      4.58935         0.010804     -0.004583     -0.005778
     15.92080     14.27173     14.27954        -0.007693      0.007194      0.007663
      2.99335     14.24545     14.24932         0.014196      0.002319      0.017156
     16.05418      4.58363      4.61318        -0.011020     -0.000006     -0.013671
     15.91546      4.69203     14.21403        -0.012594     -0.005405      0.001962
      2.88997     14.37845      4.60562         0.002193      0.006058     -0.012327
      4.65860     16.00991     14.31044        -0.003811     -0.008007      0.002901
     14.31292      2.89119      4.63062         0.003887      0.013866     -0.018066
      4.56181      2.84177      4.58796        -0.004898      0.012086     -0.006585
     14.19479     15.97739     14.28944         0.002560     -0.003162      0.002432
     14.19442      2.98060     14.21635         0.007148      0.015553      0.003978
      4.58326     16.11952      4.56147        -0.002529     -0.006094     -0.004022
     14.22813     15.99676      4.62424         0.005032     -0.006261     -0.000499
      4.65154      2.95802     14.29050        -0.013109      0.014836      0.004750
     14.20950      4.68527     15.94413         0.002467     -0.004934     -0.010191
      4.60650     14.35727      2.88940        -0.009086      0.004896      0.013021
      4.56079      4.55473      2.86634        -0.005975     -0.005441      0.006359
     14.20816     14.25343     16.00025         0.010824      0.003643     -0.012655
     14.22473     14.25457      2.93304         0.001019      0.001875      0.003253
      4.62665      4.64994     16.03366        -0.016255     -0.005333     -0.013125
      4.66900     14.26924     16.00697        -0.005300      0.008717     -0.017943
     14.31223      4.61303      2.91996         0.008193     -0.012489      0.018228
     15.97673     16.03195      6.39302        -0.006531     -0.014906     -0.010670
      2.90814      2.92065     12.53380         0.005084     -0.005562      0.007730
      2.82557      2.81859      6.35413         0.009145      0.002883     -0.013808
     15.95957     16.02840     12.53386        -0.011330      0.000867      0.007959
      2.94418     16.00775     12.50727         0.011946      0.000486      0.012736
     16.10338      2.81236      6.34405        -0.011928      0.004691     -0.020171
     15.94013      2.94507     12.45665        -0.010205      0.000931      0.002229
      2.82579     16.16373      6.32124         0.004882     -0.001599     -0.011100
      6.37300     16.06596     16.11135        -0.005826     -0.008869     -0.005388
     12.52161      2.89354      2.91920         0.016719      0.004126      0.016796
      6.31263      2.79538      2.83938        -0.008511      0.004841      0.002324
     12.44684     16.00000     16.05248         0.004896      0.003361      0.001593
     12.46300      2.92637     15.98795         0.006611     -0.001466     -0.003537
      6.34849     16.11884      2.81073        -0.008137     -0.006938      0.011236
     12.48542     16.02327      2.85859         0.012826     -0.001258      0.005029
      6.38000      2.90095     16.06179        -0.013166      0.006013     -0.008317
     15.97601      6.42308     15.98646        -0.017726     -0.012179     -0.000243
      2.88475     12.57354      2.90720         0.009970      0.008011     -0.002866
      2.82734      6.33044      2.85107         0.006713     -0.011215      0.002824
     15.97798     12.51634     16.02839        -0.003094      0.006465     -0.002147
     15.95984     12.48152      2.94074        -0.017452      0.010167      0.009613
      2.83988      6.36063     16.10856         0.000544     -0.006980     -0.004202
      2.95490     12.47767     15.98771         0.009306      0.016762     -0.004716
     16.10646      6.32734      2.85638        -0.004180     -0.014737      0.002614
     15.36307     15.42052      5.21223         0.002814     -0.003799      0.006201
      3.50328      3.52452     13.72280         0.001857      0.002292      0.010410
      3.42112      3.41804      5.16145        -0.000377      0.001982     -0.010376
     15.34258     15.41560     13.71238         0.006812     -0.007342      0.002031
      3.54566     15.41118     13.70156         0.000217     -0.004847      0.009856
     15.47526      3.44283      5.18426        -0.000009     -0.005500     -0.000014
     15.33518      3.55328     13.63973         0.009289     -0.000543     -0.003409
      3.44559     15.54537      5.14742        -0.002958     -0.005407     -0.007381
      5.21885     15.43817     15.46312        -0.003405     -0.004396     -0.003159
     13.72879      3.47849      3.50019         0.004393     -0.002519      0.000976
      5.12889      3.40891      3.43930        -0.002942      0.001308     -0.000172
     13.62766     15.39554     15.43361         0.005166      0.002216      0.004376
     13.63292      3.54535     15.36885         0.004464      0.000438      0.000125
      5.16193     15.52470      3.42978        -0.000223     -0.002609      0.001667
     13.66003     15.41297      3.48206        -0.006441      0.000450     -0.004385
      5.20972      3.52069     15.44500         0.004648      0.002661      0.002418
     15.35091      5.25617     15.36547         0.002749      0.000063     -0.002930
      3.47063     13.78441      3.47761         0.006635      0.015237      0.002312
      3.42121      5.13202      3.44320        -0.006092     -0.003913      0.002852
     15.35543     13.69250     15.42291        -0.004454      0.003855     -0.001202
     15.35920     13.68058      3.52177         0.003868     -0.000563      0.000674
      3.47339      5.20968     15.46792         0.005525     -0.000602      0.008339
      3.55328     13.67585     15.40070        -0.015962      0.000334     -0.014187
     15.47482      5.16329      3.47654         0.004201     -0.007667      0.002428
     16.36710     17.36904      8.00022         0.004717      0.010304      0.017532
      2.55051      1.59257     10.92467        -0.008407     -0.012314     -0.014090
      2.48221      1.51415      7.99011        -0.003396     -0.011231      0.020353
     16.35179     17.35780     10.92873         0.010610      0.015749     -0.013789
      2.56716     17.33452     10.89698        -0.007060      0.011482     -0.017710
     16.56997      1.41587      7.87613         0.007280     -0.014736      0.014009
     16.30386      1.63231     10.83437         0.005681     -0.012809     -0.015192
      2.49195     17.45269      7.97522        -0.005570      0.011378      0.018161
      7.99068     16.40729     17.43936         0.015500      0.004955      0.014472
     10.86744      2.55366      1.64308        -0.019232     -0.005488     -0.016086
      7.90445      2.36905      1.50178         0.015039     -0.008446     -0.013787
     10.85716     16.39689     17.39325        -0.013970      0.002526      0.015195
     10.88658      2.52396     17.34397        -0.015044     -0.008288      0.016314
      7.98702     16.44459      1.51008         0.018566      0.005968     -0.017441
     10.88258     16.40995      1.53486        -0.015821      0.005371     -0.021367
      7.98025      2.51810     17.40236         0.019032     -0.003730      0.010264
     17.34221      8.00073     16.39230         0.010780      0.020808      0.004155
      1.59329     10.92668      2.58484        -0.013471     -0.017208     -0.005809
      1.53577      7.97888      2.51514        -0.011003      0.019471     -0.002713
     17.32497     10.92291     16.40086         0.016735     -0.011271      0.008654
     17.29202     10.87025      2.59774         0.013390     -0.021054     -0.004745
      1.43708      7.87877     16.60094        -0.014229      0.013945      0.007396
      1.65428     10.84077     16.33277        -0.012054     -0.017203      0.004968
     17.42228      7.95889      2.52565         0.014713      0.016914     -0.007142
     17.30290     16.40024     10.93403         0.015391      0.009314     -0.016474
      1.52797      2.46577      7.99236        -0.012016     -0.002337      0.020937
      1.59144      2.54055     10.92144        -0.018132     -0.007441     -0.014996
     17.33057     16.41471      7.99079         0.010132      0.005345      0.017393
     17.42354      2.45905      7.96533         0.013605     -0.008327      0.019128
      1.64223     16.35118     10.86826        -0.010940      0.004579     -0.019753
      1.44507     16.60181      7.88131        -0.012621      0.006721      0.012419
     17.28734      2.55577     10.86902         0.012250     -0.006448     -0.017140
     16.59273      7.85744      1.46341         0.007553      0.013908     -0.014935
      2.57772     10.87204     17.31742        -0.007874     -0.019797      0.012061
      2.48689      7.96775     17.44690        -0.006877      0.017765      0.013567
     16.31217     10.82421      1.67048         0.007587     -0.019849     -0.010537
      2.54178     10.92417      1.62542        -0.007357     -0.016492     -0.012362
     16.39081      7.99334     17.35784         0.005194      0.017057      0.009520
     16.37233     10.91221     17.35567         0.010291     -0.012711      0.014179
      2.48966      7.98080      1.56298        -0.002299      0.019891     -0.010750
      7.98322     17.42268      2.44591         0.018559      0.008311     -0.003372
     10.86400      1.59161     16.37020        -0.014424     -0.013391      0.008553
      7.93224      1.51618     16.49348         0.014130     -0.010541      0.006688
     10.88710     17.36489      2.48867        -0.017556      0.011162     -0.009931
     10.84588     17.34064     16.42971        -0.020038      0.007363      0.005325
      7.96184      1.49889      2.53112         0.016880     -0.015448     -0.006394
     10.88866      1.58731      2.58365        -0.017801     -0.012163     -0.007555
      7.91042     17.45987     16.58456         0.007910      0.008742      0.005006
     15.51638     17.14868      7.00769        -0.014533      0.000851     -0.006346
      3.38548      1.81069     11.92591         0.009989     -0.001005      0.010334
      3.30357      1.71228      6.96986         0.013386     -0.002973     -0.004188
     15.50216     17.14457     11.92019        -0.008252      0.004943      0.010002
      3.38994     17.13865     11.91281         0.012178      0.003566      0.008295
     15.73518      1.61813      6.85860        -0.006790     -0.008868     -0.008989
     15.45083      1.85665     11.82024        -0.014203     -0.003358      0.009041
      3.36104     17.19986      7.01415         0.016421      0.003147     -0.007473
      7.04176     15.53508     17.16672        -0.011740     -0.017901     -0.000993
     11.88171      3.38166      1.83336         0.005537      0.015155     -0.009890
      6.87236      3.18893      1.67340        -0.008839      0.008243     -0.005918
     11.84532     15.54685     17.17772         0.015752     -0.005934      0.008574
     11.87908      3.36942     17.12484         0.009188      0.013460      0.007174
      6.96908     15.62567      1.71365        -0.008130     -0.011516     -0.005528
     11.87333     15.56122      1.74486         0.007348     -0.010690     -0.011283
      7.01867      3.39016     17.15268        -0.003814      0.020600     -0.000866
     17.10186      7.02342     15.52963         0.004822     -0.003047     -0.017841
      1.78879     11.95111      3.39768        -0.007319      0.008666      0.013246
      1.72440      6.95145      3.33019        -0.004170     -0.006436      0.014181
     17.09809     11.91815     15.56010         0.005589      0.012528     -0.010542
     17.09020     11.89852      3.40226         0.003914      0.005469      0.014311
      1.63935      6.86979     15.75503        -0.008726     -0.009996     -0.006559
      1.87156     11.83803     15.49070        -0.003141      0.008437     -0.012423
     17.13969      7.01581      3.40379         0.003808     -0.009134      0.012767
     17.07716     15.55910     11.92967         0.005373     -0.011189      0.005922
      1.72002      3.29091      6.97444        -0.004815      0.016144     -0.004393
      1.79557      3.38197     11.92038        -0.011681      0.013899      0.008716
     17.10524     15.57364      6.98944        -0.000046     -0.012984     -0.004883
     17.15372      3.33948      7.02017         0.004371      0.013427     -0.007301
      1.85925     15.51150     11.86795        -0.002474     -0.015626      0.004523
      1.63519     15.78819      6.84295        -0.006422     -0.004790     -0.010972
     17.07904      3.38635     11.87506         0.002107      0.013470      0.009089
     15.76175      6.83282      1.65182        -0.008869     -0.008102     -0.008110
      3.39984     11.88662     17.12032         0.013647      0.007939      0.005158
      3.37106      7.03142     17.16091         0.013677     -0.009713      0.003554
     15.46900     11.82449      1.86594        -0.013445      0.005049     -0.004158
      3.35977     11.94586      1.80766         0.011094      0.011673     -0.004272
     15.53131      7.01148     17.12311        -0.011029     -0.008215      0.000600
     15.51974     11.90003     17.14242        -0.012083      0.011031      0.005728
      3.30649      6.95497      1.75025         0.013457     -0.006400     -0.001602
      6.96454     17.23548      3.26789        -0.001578     -0.004991      0.016809
     11.84224      1.82272     15.51146         0.008333     -0.002000     -0.011656
      6.93102      1.73645     15.64807        -0.008804     -0.001055     -0.011564
     11.88019     17.13955      3.32818         0.006912      0.001036      0.011382
     11.83087     17.10989     15.58038         0.010186      0.006836     -0.011727
      6.97713      1.74342      3.37671        -0.008033     -0.005847      0.014281
     11.91522      1.78013      3.39248         0.008639     -0.001381      0.009722
      6.89651     17.25969     15.74607        -0.007647      0.002207     -0.005972
      0.00938     18.91862      9.57985         0.000665      0.001990     -0.003065
      9.51888     18.86768      0.04137        -0.003043     -0.001854     -0.002338
      0.01445      9.56838      0.04544         0.000205     -0.001453      0.001334
      9.50879     14.46452      0.03252        -0.011975      0.013591      0.004301
 -----------------------------------------------------------------------------------
    total drift:                                0.003625     -0.000776      0.000598


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1598.02689924 eV

  energy  without entropy=    -1598.02689924  energy(sigma->0) =    -1598.02689924
 


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


    POTLOK:  cpu time    0.8263: real time    0.8293


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


 stress matrix after NEB project (eV)
     -1.36868     -0.32520      0.16914
     -0.32520      0.95860     -0.02641
      0.16914     -0.02641     -1.44346
  FORCES: max atom, RMS     0.027123    0.015929
  FORCE total and by dimension    0.231926    0.021367
  Stress total and by dimension    2.268453    1.443457
 writing wavefunctions
     LOOP+:  cpu time  126.0574: real time  126.6164
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.988
  2        0.024   5.963   0.000   5.987
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.339
  5        0.143   0.148   0.053   0.344
  6        0.144   0.148   0.053   0.344
  7        0.142   0.146   0.052   0.339
  8        0.143   0.148   0.053   0.344
  9        0.140   0.142   0.050   0.331
 10        0.144   0.150   0.054   0.347
 11        0.142   0.147   0.052   0.341
 12        0.143   0.149   0.053   0.345
 13        0.144   0.152   0.054   0.350
 14        0.143   0.149   0.054   0.346
 15        0.311   6.327   4.097  10.734
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.638   0.048   0.000   0.686
 31        0.637   0.048   0.000   0.685
 32        0.638   0.048   0.000   0.686
 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        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.609   0.117   0.000   0.726
 41        0.870   1.772   0.000   2.641
 42        0.870   1.770   0.000   2.640
 43        0.869   1.771   0.000   2.640
 44        0.870   1.771   0.000   2.641
 45        0.870   1.770   0.000   2.640
 46        0.869   1.771   0.000   2.641
 47        0.869   1.772   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.868   1.769   0.000   2.637
 50        0.870   1.771   0.000   2.641
 51        0.870   1.772   0.000   2.642
 52        0.868   1.769   0.000   2.637
 53        0.870   1.771   0.000   2.641
 54        0.868   1.769   0.000   2.637
 55        0.869   1.769   0.000   2.638
 56        0.870   1.772   0.000   2.642
 57        0.869   1.772   0.000   2.641
 58        0.870   1.770   0.000   2.640
 59        0.869   1.771   0.000   2.640
 60        0.869   1.771   0.000   2.640
 61        0.870   1.770   0.000   2.640
 62        0.869   1.772   0.000   2.641
 63        0.869   1.770   0.000   2.640
 64        0.869   1.770   0.000   2.639
 65        0.875   1.764   0.000   2.638
 66        0.874   1.777   0.000   2.651
 67        0.874   1.773   0.000   2.648
 68        0.873   1.769   0.000   2.642
 69        0.873   1.771   0.000   2.644
 70        0.875   1.770   0.000   2.645
 71        0.874   1.774   0.000   2.648
 72        0.874   1.766   0.000   2.641
 73        0.874   1.763   0.000   2.637
 74        0.874   1.775   0.000   2.649
 75        0.875   1.771   0.000   2.646
 76        0.873   1.767   0.000   2.640
 77        0.874   1.774   0.000   2.648
 78        0.873   1.769   0.000   2.643
 79        0.873   1.772   0.000   2.645
 80        0.876   1.769   0.000   2.645
 81        0.875   1.766   0.000   2.641
 82        0.874   1.776   0.000   2.650
 83        0.874   1.772   0.000   2.647
 84        0.874   1.772   0.000   2.646
 85        0.874   1.774   0.000   2.648
 86        0.875   1.771   0.000   2.646
 87        0.874   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.861   1.786   0.000   2.646
 90        0.863   1.785   0.000   2.648
 91        0.862   1.786   0.000   2.648
 92        0.861   1.783   0.000   2.644
 93        0.861   1.782   0.000   2.644
 94        0.862   1.787   0.000   2.649
 95        0.862   1.786   0.000   2.648
 96        0.861   1.785   0.000   2.646
 97        0.860   1.784   0.000   2.645
 98        0.862   1.784   0.000   2.646
 99        0.862   1.786   0.000   2.648
100        0.861   1.784   0.000   2.645
101        0.862   1.786   0.000   2.648
102        0.861   1.783   0.000   2.644
103        0.862   1.783   0.000   2.645
104        0.862   1.789   0.000   2.651
105        0.861   1.788   0.000   2.649
106        0.863   1.785   0.000   2.647
107        0.862   1.785   0.000   2.646
108        0.862   1.786   0.000   2.647
109        0.862   1.785   0.000   2.648
110        0.862   1.787   0.000   2.649
111        0.862   1.784   0.000   2.646
112        0.862   1.786   0.000   2.648
113        1.266   2.574   0.000   3.841
114        1.264   2.584   0.000   3.848
115        1.266   2.579   0.000   3.845
116        1.263   2.584   0.000   3.847
117        1.264   2.582   0.000   3.846
118        1.265   2.574   0.000   3.839
119        1.263   2.585   0.000   3.847
120        1.268   2.576   0.000   3.844
121        1.260   2.573   0.000   3.833
122        1.263   2.586   0.000   3.849
123        1.265   2.578   0.000   3.843
124        1.256   2.585   0.000   3.841
125        1.263   2.586   0.000   3.849
126        1.258   2.577   0.000   3.835
127        1.256   2.582   0.000   3.838
128        1.267   2.577   0.000   3.844
129        1.266   2.574   0.000   3.841
130        1.263   2.584   0.000   3.847
131        1.266   2.579   0.000   3.844
132        1.263   2.585   0.000   3.848
133        1.264   2.583   0.000   3.847
134        1.265   2.574   0.000   3.839
135        1.262   2.584   0.000   3.846
136        1.268   2.577   0.000   3.844
137        1.262   2.583   0.000   3.845
138        1.266   2.580   0.000   3.846
139        1.264   2.584   0.000   3.848
140        1.266   2.572   0.000   3.838
141        1.268   2.579   0.000   3.847
142        1.262   2.582   0.000   3.844
143        1.265   2.571   0.000   3.836
144        1.264   2.584   0.000   3.848
145        1.265   2.574   0.000   3.839
146        1.264   2.584   0.000   3.847
147        1.268   2.577   0.000   3.845
148        1.262   2.585   0.000   3.848
149        1.264   2.585   0.000   3.848
150        1.266   2.576   0.000   3.842
151        1.263   2.586   0.000   3.849
152        1.266   2.579   0.000   3.845
153        1.266   2.578   0.000   3.844
154        1.263   2.587   0.000   3.850
155        1.266   2.577   0.000   3.843
156        1.264   2.586   0.000   3.851
157        1.263   2.588   0.000   3.851
158        1.267   2.580   0.000   3.847
159        1.264   2.583   0.000   3.847
160        1.265   2.576   0.000   3.841
161        1.280   2.561   0.000   3.841
162        1.279   2.567   0.000   3.846
163        1.279   2.566   0.000   3.845
164        1.278   2.565   0.000   3.844
165        1.279   2.567   0.000   3.846
166        1.279   2.562   0.000   3.841
167        1.279   2.566   0.000   3.845
168        1.280   2.564   0.000   3.844
169        1.282   2.558   0.000   3.840
170        1.279   2.567   0.000   3.846
171        1.279   2.564   0.000   3.843
172        1.277   2.569   0.000   3.846
173        1.279   2.567   0.000   3.846
174        1.280   2.561   0.000   3.842
175        1.278   2.567   0.000   3.845
176        1.281   2.563   0.000   3.844
177        1.280   2.561   0.000   3.841
178        1.279   2.567   0.000   3.846
179        1.279   2.566   0.000   3.845
180        1.279   2.566   0.000   3.845
181        1.279   2.568   0.000   3.847
182        1.279   2.562   0.000   3.841
183        1.279   2.566   0.000   3.844
184        1.280   2.565   0.000   3.845
185        1.278   2.565   0.000   3.844
186        1.279   2.567   0.000   3.846
187        1.279   2.568   0.000   3.847
188        1.280   2.560   0.000   3.839
189        1.280   2.566   0.000   3.846
190        1.279   2.565   0.000   3.843
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   2.568   0.000   3.847
195        1.280   2.566   0.000   3.846
196        1.279   2.566   0.000   3.845
197        1.279   2.567   0.000   3.847
198        1.280   2.561   0.000   3.842
199        1.279   2.567   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.567   0.000   3.846
202        1.279   2.566   0.000   3.845
203        1.280   2.561   0.000   3.841
204        1.279   2.569   0.000   3.848
205        1.279   2.566   0.000   3.846
206        1.280   2.565   0.000   3.845
207        1.279   2.567   0.000   3.846
208        1.279   2.561   0.000   3.840
209        1.591   3.626   0.000   5.216
210        1.591   3.615   0.000   5.206
211        1.591   3.627   0.000   5.217
212        1.573   3.501   0.000   5.073
------------------------------------------------
tot      208.802 416.303   4.674 629.779
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000  -0.000  -0.000  -0.000
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9       -0.000   0.000  -0.000   0.000
 10        0.000   0.000  -0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000   0.000
 15        0.020   0.019   2.612   2.652
 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        0.011   0.001   0.000   0.012
 41        0.000   0.001   0.000   0.001
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.001   0.000   0.001
 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   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.001
 55        0.000   0.001   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   0.001   0.000   0.001
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.002   0.000   0.001
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.001   0.000   0.001
 79       -0.000   0.002   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000  -0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102        0.000  -0.000   0.000  -0.000
103        0.000  -0.000   0.000  -0.000
104        0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114       -0.000   0.000   0.000   0.000
115       -0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118       -0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.004  -0.020   0.000  -0.025
122       -0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.006  -0.026   0.000  -0.032
125       -0.000  -0.000   0.000  -0.000
126       -0.005  -0.021   0.000  -0.025
127       -0.006  -0.025   0.000  -0.031
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000  -0.000   0.000  -0.000
151        0.000   0.000   0.000   0.000
152        0.000  -0.000   0.000  -0.000
153        0.000   0.008   0.000   0.009
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.010   0.000   0.010
157        0.000   0.010   0.000   0.010
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.008   0.000   0.008
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.000   0.008   0.000   0.008
170       -0.000   0.000   0.000   0.000
171       -0.000  -0.000   0.000  -0.000
172        0.000   0.008   0.000   0.008
173       -0.000   0.000   0.000   0.000
174        0.000   0.008   0.000   0.008
175       -0.000   0.008   0.000   0.008
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   0.007   0.000   0.008
202        0.000  -0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.000   0.008   0.000   0.008
205        0.000   0.009   0.000   0.009
206        0.000  -0.000   0.000  -0.000
207        0.000  -0.000   0.000   0.000
208        0.000   0.008   0.000   0.008
209       -0.000  -0.000   0.000  -0.000
210        0.000  -0.003   0.000  -0.003
211        0.000   0.000   0.000   0.000
212        0.004   0.087   0.000   0.091
------------------------------------------------
tot        0.016   0.124   2.612   2.752
 

 total amount of memory used by VASP on root node   187873. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41259. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48417. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      251.266
                            User time (sec):      246.855
                          System time (sec):        4.411
                         Elapsed time (sec):      254.353
  
                   Maximum memory used (kb):      470240.
                   Average memory used (kb):           0.
  
                          Minor page faults:       109935
                          Major page faults:            8
                 Voluntary context switches:         7797
